Bunsentagung 2015
114th General Assembly
of the German Bunsen Society
for Physical Chemistry
Featuring an industrial symposium with accompanying exhibition
and Karriereforum
p r o g r amm e
14 – 16 May 2015 · Bochum · Germany
Solvation Science
www.bunsentagung.de
RESOLV
RUHR EXPLORES SOLVATION
CLUSTER OF EXCELLENCE - EXC 1069
B u n s e n ta g u n g 2 0 1 5 · B o c h u m
general information
INVITATION47
COMMITtEES / ORGANISATION
48
EXHIBITION & SPONSORING / MEETINGS OF the german BUNSEN SOCIETY
49
PROGRAMME AT A GLANCE
OPENING LECTURE / PLENARY LECTUREs / FULL LECTURES
LECTURE PROGRAMME
Thursday, 14 May 2015
50 – 51
52
53 – 65
53
Friday, 15 May 2015
54 – 59
Saturday, 16 May 2015
60 – 65
POSTER PROGRAMME
66 – 82
MAP83
SOCIAL PROGRAMME
84
GENERAL INFORMATION
85 – 96
Registration fees
85
Registration85
Payment85
Cancellation85
Accommodation85
Venue86
How to reach the venue
86
Opening hours on-site conference office
86
Contacts86
Conference languages
86
Poster session and poster awards
87
Karriereforum87
46
Child care
87
Internet service
87
s o lvat i o n s c i e n c e
invitation
main topic:
“Solvation Science”
The majority of chemical reactions, including many that are central to important industrial and virtually all biological processes, take place in a liquid-state environment. Solvents – with water being the most prominent – are used to “solvate”
molecular species ranging from industrial reagents to biological molecules in living cells. Solvents also “wet” surfaces such
as lipid membranes or metal electrodes, thus creating new interfaces. An in-depth understanding of solvation at a fundamental level of chemistry, physics and engineering is essential to enable major advances in key technologies in order to
reduce pollution, increase energy efficiency or prevent corrosion to name but a few challenges to our modern day society.
In the life sciences, water is the ubiquitous solvent, sometimes even called the “matrix of life”, thus understanding its function is crucial for comprehensively unravelling key biological functions.
Research into liquids and solutions has a very long-standing tradition, in particular within the realm of physical chemistry.
For instance, many decades ago the 80th Bunsentagung, which took place in Marburg in 1981, was devoted to the structure and dynamics of liquids in a broad sense (“Struktur und Dynamik von Flüssigkeiten”). Moreover, perusal of the historic
collection of articles by Walther Nernst dedicated to theoretical chemistry (“Begründung der Theoretischen Chemie”) reveals
that the first two articles therein discuss free ions in electrolytes and the theory of solutions (“Über freie Ionen” from 1889 and
“Zur Theorie der Lösungen” from 1901).
Despite such long-standing efforts, up until quite recently a broad consensus in the literature prevailed that considered
solvents to be nothing but inert media in different molecular processes. It is this concept on which most phenomenological
understanding relies, such as “linear solvation free energy relations” or “continuum solvation” approaches. Transcending
this traditional view, solvents are now increasingly recognized as playing an active role in their own right, ranging from
solvent-mediated to solvent-controlled and even to solvent-driven processes. The most recent advances in experiment
and theory allow one to probe, describe, and even influence the structure, dynamics, and kinetics of complex solvation
phenomena at the molecular level. Therefore, the time has come to develop universal concepts of solvation which can not
only describe solvents in general, but are additionally able to predict the properties of new solvent systems. This demands
that the role of the solvent has to be unveiled in distinctly different systems at all levels, ranging from those processes that
involve individual molecules to the collective behavior of a myriad of solvent molecules, and from the ultrafast single molecule dynamics to the concerted behavior on macroscopic timescales.
In this sense, “Solvation Science” is now increasingly recognized as an interdisciplinary field akin to “Materials Science” or
“Neuroscience”. This, in turn, necessitates crosstalks of chemists and physicists with biologists and engineers, which will
be fostered at the Bunsentagung 2015. “Solvation Science” demands furthermore an intimate connection of experimental,
theoretical and simulation approaches to solve its complex problems. This will be taken into account by an appropriate mix
of invited presentations coming not only from experiment, but also from simulation and theory.
The Bunsentagung on “Solvation Science” in Bochum will thus provide a substantial platform for fruitful research activities
across many disciplines centered around physical and theoretical chemistry, based on a broad array of invited lectures
delivered by international experts.
47
B u n s e n ta g u n g 2 0 1 5 · B o c h u m
committee / organisations
Scientific Organisation
Dominik Marx Martina Havenith Ruhr-Universität Bochum/D
Ruhr-Universität Bochum/D
Karina Morgenstern Martin Muhler Ruhr-Universität Bochum/D
Ruhr-Universität Bochum/D
Marcell Peuckert
Joachim Sauer
Lars Schäfer
Rolf Schäfer
Swetlana Schauermann
Robert Schlögl
Roland Winter
Infraserv GmbH & Co. Höchst KG,
Frankfurt am Main/D
Humboldt-Universität zu Berlin/D
Ruhr-Universität Bochum/D
TU Darmstadt/D
Fritz-Haber-Institut der
Max-Planck-Gesellschaft, Berlin/D
Fritz-Haber-Institut der
Max-Planck-Gesellschaft, Berlin/D
TU Dortmund/D
Jens Ränsch
Lars Schäfer
Nicole Seier
Nina Winter
Ruhr-Universität Bochum/D
Ruhr-Universität Bochum/D
Ruhr-Universität Bochum/D
Ruhr-Universität Bochum/D
programme Committee
Emad F. Aziz
Frank Gießelmann
Martina Havenith
Regine von Klitzing
Dominik Marx
Karina Morgenstern
Martin Muhler
Gereon NiednerSchatteburg
Christian Ochsenfeld
Helmholtz-Zentrum Berlin für
Materialien und Energie GmbH/D
Universität Stuttgart/D
Ruhr-Universität Bochum/D
TU Berlin/D
Ruhr-Universität Bochum/D
Ruhr-Universität Bochum/D
Ruhr-Universität Bochum/D
TU Kaiserslautern/D
LMU München/D
local organisation
Dominik Marx
Martina Havenith
Karina Morgenstern
Martin Muhler
Patrick Nürnberger
Ruhr-Universität Bochum/D
Ruhr-Universität Bochum/D
Ruhr-Universität Bochum/D
Ruhr-Universität Bochum/D
Ruhr-Universität Bochum/D
host
Deutsche Bunsen-Gesellschaft für physikalische Chemie e.V.
German Bunsen Society for Physical Chemistry
Theodor-Heuss-Allee 25
60486 Frankfurt am Main/D
Phone: +49 (0)69 7564-621
Fax: +49 (0)69 7564-622
E-Mail: [email protected]
Internet: www.bunsen.de
Organisational support by:
RESOLV
RUHR EXPLORES SOLVATION
CLUSTER OF EXCELLENCE - EXC 1069
DECHEMA e.V. Ruhr-Universität Bochum/D
Frankfurt am Main/D
48
Cluster of Excellence RESOLV
Bochum/D
s o lvat i o n s c i e n c e
exhibition / sponsoring / meetings
exhibition & sponsoring
Companies are invited to participate at the accompanying exhibition. The exhibition presents a perfect opportunity to inform
participants about your products and services as well as for networking. There are also various sponsoring opportunities
available.
If you are interested in either exhibiting or sponsoring, please contact Mrs. Carmen Weidner-Friedrich
([email protected]).
List of Exhibitors (as of February 10, 2015)
Bruker Optik GmbH
Coherent (Deutschland) GmbH
DFG Deutsche Forschungsgesellschaft
PCCP
SPECS Surface Nano Analysis GmbH
Thorlabs GmbH
Walter de Gruyter GmbH
Ettlingen/D
Dieburg/D
Bonn/D
Cambridge/UK
Berlin/D
München/D
Berlin/D
List of Sponsors (as of February 10, 2015)
basf se
PCCP
Ludwigshafen/D
Cambridge/UK
Key financial support
Ruhr-Universität Bochum
Cluster of Excellence RESOLV
Bochum/D
Bochum/D
Further Financial Support (as of February 10, 2015)
CreaTec Fischer & Co. GmbHErlingheim/D
EVONIK Industries AG Essen/D
FCI Fonds der Chemischen Industrie
Frankfurt am Main/D
Oxford Instruments Omicron NanoScienceTaunusstein/D
SPECS Surface Nano Analysis GmbH Berlin/D
Transregio SFB 88: 3MET Kaiserslautern/Karlsruhe/D
You can also support the conference via a direct donation to the German Bunsen Society.
Please contact Mrs Carmen Weidner-Friedrich ([email protected]) for additional information.
MEETINGS OF the german BUNSEN SOCIETY
Thursday, 14 May 2015
10:00 – 11:30
Vorstandssitzung* (nur auf Einladung)
11:30 – 14:00
Sitzung des Ständigen Ausschusses* (nur auf Einladung)
12:00 – 15:00
Karriereforum* „Strategische Karriereplanung in der Wissenschaft“
13:00 – 15:00
Sitzung der Themenkommission*
13:30 – 15:00
Sitzung der Studienkommission*
15:00 – 16:00
Ordentliche Mitgliederversammlung* (nur für Mitglieder der DBG)
Friday, 15 May 2015
12:30 – 13:30
Women‘s Networking Lunch
Saturday, 16 May 2015
12:30 – 13:30
Mitgliederversammlung AG Bunsen-Karriereforum*
* in German only
49
B u n s e n ta g u n g 2 0 1 5 · B o c h u m
programme at a glance
Thursday, 14 May 2015
12:00-15:00 Karriereforum* (Saal 3)
15:00-16:00 Ordentliche Mitgliederversammlung* (Saal 3) (nur für Mitglieder der DBG)
Audimax
16:30-18:30 OPENING CEREMONY*
18:45-19:30 OPENING LECTURE: Hell*
20:00-23:00 Welcome Dinner (Mensa)
Friday, 15 May 2015
Audimax
Chair
08:30-09:15
Nürnberger
PLENARY LECTURE: Johnson
Audimax
Solvation Science
(Main Topic)
Chair Sander
09:30-09:50 Full lecture
09:50-10:10 Allen
10:10-10:30 Thallmair
10:30-10:50 Kryzhevoi
10:50-11:10
Solvation Science
(Main Topic)
Chair Behler
11:10-11:30 Full lecture
11:30-11:50 Head-Gordon
11:50-12:10 Villa Verde
12:10-12:30 Gehrmann
12:30-13:30
Saal 1
Saal 2a
Saal 2b
Soft Matter
and Polymers
von Klitzing
Narayanan Krishnamoorthy
Ludwig
Porada
Brugnoni
Solids and
Electrochemistry
Nano-sized Matter
and Energy
Bigall
Muhler
Kömpe
Martin Sabanes
Boldt
Hofmann
Adam
Kimmich
Dühnen
Nagy
COFFEE BREAK
Soft Matter
Solids and
Electrochemistry
and Polymers
Nano-sized Matter
and Energy
Porada
Samuelis
La Mantia
Richtering
Dorfs
Barcikowski
Schmidt
Graf
Korth
Eremin
Bigall
Seidler
Pella
Lauth
Schäfer
LUNCH BREAK (12:30 – 13:30 Women‘s Networking Lunch, Raum 82)
Saal 3
Industrial Applications
Strunk
Reinshagen
Buschmann
Full lecture
Schüth
Industrial Applications
Peuckert
Franz
Schelero
Full lecture
Franke
Audimax
Chair
13:30-14:15
Chair
14:30-14:50
14:50-15:10
15:10-15:30
15:30-15:50
15:50-16:10
Schäfer
PLENARY LECTURE: Laage
Audimax
Saal 1
Saal 2a
Saal 2b
Saal 3
Solvation Science
(Main Topic)
Theoretical Techniques
Solids and
Nano-sized Matter
Surfaces and Interfaces
Award and
Hot Topics
Tolan
Full lecture
Diebold
Gerecke
Dopfer
Bande
Jansen
Römelt
Full lecture
Kühne
Audimax
Solvation Science
(Main Topic)
Chair Spohr
16:10-16:30 Full lecture
16:30-16:50 Tuckermann
16:50-17:10 Wilcken
17:10-17:30 Heiles
17:30-17:50 Esser
Mews
Mager
Stellhorn
Mane
Menski
COFFEE BREAK
Saal 1
Saal 2a
Theoretical Techniques
Paier
Sadeghian
Marian
Goikoetxea
Fogarty
Fabri
Campen
Maier
Zhang
Heinke
Naghilou
Solids and
Nano-sized Matter
Indris
Ziegler
Reich
Bande
Ulrich
Koettgen
Sauer
Ewald-Wicke-Preis*
Horinek
Nürnberger
Merten
Saal 2b
Saal 3
Surfaces and Interfaces
Experimental Techniques
Marbach
Schmitt
Tariq
Noei
Fink
Langel
Ebbinghaus
Kartouzian
Corzilius
Albert
Horke
Riedel
Foyer Audimax
18:00-22:00
18:00-19:30
19:30-21:00
Poster dinner
Poster Session (even numbers)
Poster Session (odd numbers)
* in German only
50
s o lvat i o n s c i e n c e
programme at a glance
Saturday, 16 May 2015
Audimax
Chair
Havenith
PLENARY LECTURE: Sagi
08:30-09:15
Audimax
Saal 1
Saal 2a
Saal 2b
Saal 3
Solvation Science
(Main Topic)
Chemical Dynamics
and Kinetics
Molecular Structure
Surfaces and Interfaces
Biophysical Chemistry
Aziz
Suhm
Sterrer
Keller
09:30-09:50 Full lecture
Manolopoulos
09:50-10:10
Chair Heyden
Lambert
Schnell
Schäfer
El Khoury
Torres-Alacan
Baldauf
Franke
Smiatek
10:10-10:30 Diwald
Kästner
Zimmer
Pan
Suladez
10:30-10:50 van Wilderen
Luber
Bouchet
Zoloff Michoff
Gnutt
COFFEE BREAK
10:50-11:10
Audimax
Saal 1
Saal 2a
Saal 2b
Saal 3
Solvation Science
(Main Topic)
Chemical Dynamics
and Kinetics
Hot Topics
Surfaces and Interfaces
Biophysical Chemistry
Chair Winter
Schnell
Römelt
Gottfried
Riehn
11:10-11:30 Full lecture
Han
11:30-11:50
Marchetti
Richardson
Paier
Lemke
Lucassen
Jehser
Degen
Tinnefeld
11:50-12:10 Sakong
Full lecture
Herten
Schmitt
Full lecture
Campen
Reiche
12:10-12:30 Buchner
12:30-13:30
Dementyev
Fisette
LUNCH BREAK (12:30 – 13:30 Mitgliederversammlung AG Bunsen-Karriereforum*, Raum 82)
Audimax
Chair
Morgenstern
PLENARY LECTURE: Michaelides
13:30-14:15
Audimax
Saal 1
Saal 2a
Saal 2b
Saal 3
Solvation Science
(Main Topic)
Chemical Dynamics
and Kinetics
Hot Topics
Catalysis
Funding Symposium*
Chair Erbe
Schäfer
Fielicke
Libuda
Ränsch
14:30-14:50 Full lecture
Koper
14:50-15:10
Hüter
Behler
Schilling
DFG(14:30-14:45)
Halfpap
Jordan
Wernbacher
DAAD (14:45-15:00)
15:10-15:30 Sterrer
Reichardt
Gawelda
Lang
AvH (15:00-15:15)
15:30-15:50 Oncak
Trippel
Siefermann
Reichenberger
EU (15:15-15:30)
Discussion (15:30-15:50)
16:00-16:30
POSTER AWARDS and CLOSING SESSION
* in German only
51
B u n s e n ta g u n g 2 0 1 5 · B o c h u m
OPENING LECTURE / PLENARY LECTURES / FULL LECTURES
opening lecture
Thursday, 14 May 2015
18:45 – 19:30Nanoskopie mit fokussiertem Licht
S.W. Hell, Max-Planck-Institut für biophysikalische Chemie, Göttingen/D
plenary lectures
Friday, 15 May 2015
8:30 – 9:15Bottom up aspects of solvation in spectroscopy and chemistry: the right answers
for the right reasons
M.A. Johnson, Yale University, New Haven, CT/USA
13:30 – 14:15Protein hydration shells: dynamics and biochemical role
D. Laage, École normale supérieure, Paris/F
Saturday, 16 May 2015
8:30 – 9:15The role of water in bioprocesses: from fundamental insight to drug design
I. Sagi, Weizman Institute of Science, Rehovot/IL
13:30 – 14:15Structure and dynamics of water and ice at interfaces
A. Michaelides, University College London/UK
Full lectures
Friday, 15 May 2015
9:30 – 10:10
Ions and water: understanding solvation at the air-water interface
H. Allen, The Ohio State University, Columbus, OH/USA
10:10 – 10:50
The importance of the solvent in the catalytic conversion of biomass
F. Schüth, MPI für Kohlenforschung, Mülheim/D
11:10 – 11:50
Beyond the pairwise additive approximation: new polarization models of water for bulk and
solvation properties
T. Head-Gordon, University of California, Berkeley, CA/USA
11:50 – 12:30
On the role of solvation in industrial processes
R. Franke, Evonik Industries AG, Marl/D
14:30 – 15:10
Water on oxides – structure, dynamics, reactions
U. Diebold, TU Wien/A
15:10 – 15:50
Quantum mechanics in a glass of water
T. Kühne, Universität Paderborn/D
16:10 – 16:50
Understanding the mechanisms of proton transport in hydrogen bonded media from first principles
molecular dynamics
M.E. Tuckerman, New York University, NY/USA
Saturday, 16 May 2015
09:30 – 10:10
Quantum mechanical effects in liquid water
D. Manolopoulos, University of Oxford/UK
11:10 – 11:50
Decoding hydration dynamics on protein and lipid membrane surfaces
S.-I. Han, University of California Santa Barbara, CA/USA
11:50 – 12:30
Counting, switching and sensing – tools in single-molecule microscopy
D. Herten, Universität Heidelberg/D
11:50-12:30 From UHV to the solid/liquid interface: probing water adsorption, surface reconstruction
and dynamics on α-Al2O3
H. Kirsch, Y. Tong, R.K. Campen, Fritz-Haber-Institut der MPG, Berlin/D
14:30 – 15:10
52
Bond making and breaking between carbon, nitrogen and oxygen in electrocatalysis
M. Koper, Leiden University/NL
s o lvat i o n s c i e n c e
lecture programme
Thursday, 14 May 2015
Saal 3
12:00 – 15:00
Karriereforum (see page 87, in German only)
15:00 – 16:00
Ordentliche Mitgliederversammlung (nur für Mitglieder der DBG, in German only)
Audimax
Chair: J. Sauer
16:30 – 18:30
Opening Ceremony (in German only)
Chair: D. Marx
18:45 – 19:30
Opening Lecture (in German only)
Nanoskopie mit fokussiertem Licht
S.W. Hell, Max-Planck-Institut für biophysikalische Chemie, Göttingen/D
20:00 – 23:00
WELCOME DINNER (Mensa)
53
B u n s e n ta g u n g 2 0 1 5 · B o c h u m
lecture programme
Friday, 15 May 2015
Morning
AUDIMAX
Chair
P. Nürnberger, Ruhr-Universität Bochum/D
8:30
PLENARY LECTURE
Bottom up aspects of solvation in spectroscopy and chemistry: the right answers for the right reasons
M.A. Johnson, Yale University, New Haven, CT/USA
Chair
9:30
AUDIMAX
Saal 1
Solvation Science (Main Topic)
Soft Matter and Polymers
W. Sander, Ruhr-Universität Bochum/D
R. von Klitzing, TU Berlin/D
Full lecture
Ions and water: understanding solvation at the air-water interface
H. Allen, The Ohio State University, Columbus, OH/USA
9:50
Molecular dynamics simulation of sulfone linked sulfonic acid
dimers in DMSO-water mixtures
A. Narayanan Krishnamoorthy, J. Smiatek, C. Holm, Universität Stuttgart/D
Non-ideal mixing of hydrogen bonding in protic ionic liquids:
low frequency spectroscopy, molecular dynamics simulations and
lattice models
D. Paschek, K. Fumino, A.-M. Bonsa, B. Golub, R. Ludwig,
Universität Rostock/D
10:10
Quantum dynamics of molecular reactions directed by the solvent
cage
S. Thallmair, J.P.P. Zauleck, R. de Vivie-Riedle, Universität München/D
Is the ternary system water – [BMIm]PF6 - TX-100 a true
microemulsion?
H. Bilgili, M. Bürger, J. Porada, Universität Stuttgart/D
10:30
Auger electron spectroscopy of liquid water: The role of
intermolecular electronic relaxation and proton transfer
N. Kryzhevoi, Universität Heidelberg/D; P. Slavicek, Institute of Chemical
Technology, Prague/CZ; B. Winter, Helmholtz Zentrum Berlin/D;
L.S. Cederbaum, Universität Heidelberg/D
Tuning microemulsions for organic synthesis – reactands‘ influence
on the phase behavior
M. Brugnoni, J. Yang, J. Wölk, Universität zu Köln/D; T. Sottmann,
Universität Stuttgart/D; R. Strey, Universität zu Köln/D
10:50
Chair
11:10
COFFEE BREAK
AUDIMAX
Saal 1
Solvation Science (Main Topic)
Soft Matter and Polymers
J. Behler, Ruhr-Universität Bochum/D
J. Porada, Universität Stuttgart/D
Full lecture
Beyond the pairwise additive approximation: new polarization
models of water for bulk and solvation properties
T. Head-Gordon, University of California, Berkeley, CA/USA
How hollow are thermoresponsive, hollow nanogels?
W. Richtering, J. Dubbert, RWTH Aachen/D; M. Karg, Universität
Bayreuth/D; J.S. Pedersen, Aarhus University/DK
11:50
Supra-additive slowdown of water rotation by outer-sphere ion
pairs of densely charged ions
A. Vila Verde, R. Lipowsky, MPI of Colloids and Interfaces, Potsdam/D
Light-driven manipulation: opto-mechanical effect in spherical and
rod-shaped colloidal inclusions in a nematic liquid crystal
A. Eremin, H. Nádasi, R. Stannarius, P. Hirankittiwong, N. Chattham,
Universität Magdeburg/D; H. Takezoe, Tokyo Institute of Technology/J
12:10
Ultrafast charge transfer to solvent dynamics in liquid-to-supercritical water
A. Gehrmann, J. Lindner, P. Vöhringer, Universität Bonn/D
Synthesis and investigation of asymmetric, viscoelastic microswimmers with a propulsion based on chemical reactions
M. Pella, H. Rehage, TU Dortmund/D
11:30
12:30
54
Gel structure of aqueous dispersions of surfactant/fatty alcohol
mixtures
F. Grewe, Universität Paderborn/D; F. Polzer, Humboldt-Universität zu
Berlin/D; G. Goerigk, Helmholtz-Zentrum Berlin/D; S. Eriksson,
D. Topgaard, Lund University/S; C. Schmidt, Universität Paderborn/D
LUNCH BREAK (12:30 – 13:30 Women‘s Networking Lunch, Raum 82)
s o lvat i o n s c i e n c e
lecture programme
Morning
Friday, 15 May 2015
AUDIMAX
P. Nürnberger, Ruhr-Universität Bochum/D
Chair
PLENARY LECTURE
Bottom up aspects of solvation in spectroscopy and chemistry: the right answers for the right reasons
M.A. Johnson, Yale University, New Haven, CT/USA
8:30
Saal 2a
Saal 2b
Solids and Nano-sized Matter
Synthesis of nanocrystals and quantum dots
Electrochemistry and Energy
N. Bigall, Universität Hannover/D
M. Muhler, Ruhr-Universität Bochum/D
Chair
Solution based synthesis of nonlinear optical nano-niobate crystals A novel tool to investigate electrochemical interfaces on the
nanoscale: EC-TERS
A. Düttmann, C. Kijatkin, M. Imlau, J. Shirdel, K. Kömpe, Universität
N. Martin Sabanes, K.F. Domke, MPI for Polymer Research, Mainz/D
Osnabrück/D
9:30
Controlling charge carrier overlap between ZnSe/CdS in type-II
quantum dots
K. Boldt, A. Eychmüller, TU Dresden/D
Synchrotron based operando study towards structure-activity
relationships of model electrocatalysts for water splitting
A. Goryachev, J.P. Hofmann, Eindhoven University of Technology/NL;
F. Carla, J. Drnec, W.G. Onderwaater, ESRF, Grenoble/F; P.P.T. Krause,
Universität Gießen/D; A.H. Wonders, E.J.M. Hensen, Eindhoven
University of Technology/NL
9:50
High quality warm-white LEDs using QD-salt mixed crystals based
on a model-experimental feedback approach
M. Adam, TU Dresden/D; T. Erdem, Bilkent University, Ankara/TR;
G.M. Stachowski, TU Dresden/D; Z. Soran-Erdem, H.V. Demir, Bilkent
University, Ankara/TR; N. Gaponik, A. Eychmüller, TU Dresden/D
Photoelectrochemical screening of water splitting catalysts
D. Kimmich, C. Dosche, G. Wittstock, Universität Oldenburg/D
10:10
Size control of ß-NaGdF4 nanocrystals by varying the sodium
content of α-NaxGdF3+x precursor particles
S. Dühnen, M. Haase, Universität Osnabrück/D
Repassivation investigations on aluminium: physical chemistry of
the passive state
T.O. Nagy, M. Weimerskirch, U. Pacher, W. Kautek, Universität Wien/A
10:30
COFFEE BREAK
10:50
Saal 2a
Saal 2b
Solids and Nano-sized Matter
Nano-sized Matter
Electrochemistry and Energy
D. Samuelis, Heraeus Quarzglas GmbH & Co. KG, Hanau/D
F. La Mantia, Ruhr-Universität Bochum/D
Chair
Tuning the composition of colloidal nanocrystals via cation
exchange reactions
P. Adel, D. Dorfs, Universität Hannover/D
Influence of ligands on the mobility of nanoparticles in an electric
field
S. Koenen, C. Streich, S. Barcikowski, Universität Duisburg-Essen/D
11:10
Investigation of the interaction of gold and silver nanoparticles of
different morphology with human skin and skin cells
C. Graf, D. Nordmeyer, FU Berlin/D; F. Rancan, S. Ahlberg, A. Vogt,
J. Lademann, Charité-Universitätsmedizin, Berlin/D; C. Sengstock,
M. Köller, Berufsgenossenschaftliches Universitätsklinikum Bergmannsheil,
Bochum/D; J. Diendorf, M. Epple, Universität Duisburg-Essen/D;
J. Raabe, Paul Scherrer Institut, Villigen/CH; E. Rühl, FU Berlin/D
The essential role of solvation science for battery technology
M. Korth, Universität Ulm/D
11:30
Aerogele und Kryogele aus Kolloidalen Nanopartikeln
A. Freytag, S. Sánchez Paradinas, N.C. Bigall, Universität Hannover/D
Synthesis and characterization of solid proton conductors
C.F. Seidler, M. Einermann, C. Müller, Universität Oldenburg/D;
M. Feyand, Universität Kiel/D; J. Lippke, Universität Hannover/D;
T. von Zons, A. Godt, Universität Bielefeld/D; P. Behrens, Universität
Hannover/D; N. Stock, Universität Kiel/D; M. Wark, Universität
Oldenburg/D
11:50
Tailoring 2D materials by colloidal means: ultrathin InSe nanosheets Monte-Carlo based simulations on the mixed ionic-electronic
transport during electro-thermal poling
J. Lauth, TU Delft/NL; F.E.S. Gorris, Universität Hamburg/D;
M. Schäfer, K.-M. Weitzel, Universität Marburg/D
M.S. Khoshkhoo, T. Chassé, Universität Tübingen/D; W. Friedrich,
V. Paulava, A. Meyer, A. Kornowski, C. Klinke, Universität Hamburg/D;
M. Scheele, Universität Tübingen/D; H. Weller, Universität Hamburg/D
LUNCH BREAK (12:30 – 13:30 Women‘s Networking Lunch, Raum 82)
12:10
12:30
55
B u n s e n ta g u n g 2 0 1 5 · B o c h u m
lecture programme
Friday, 15 May 2015 Morning
AUDIMAX
Chair
P. Nürnberger, Ruhr-Universität Bochum/D
8:30
PLENARY LECTURE
Bottom up aspects of solvation in spectroscopy and chemistry:
the right answers for the right reasons
M.A. Johnson, Yale University, New Haven, CT/USA
Saal 3
Industrial Applications
Chair
J. Strunk, Ruhr-Universität Bochum/D
9:30
Ein Blick in die automobile Entwicklung: Abgassensorik und
Li-Ionen-Akkumulator
H. Reinshagen, Robert Bosch GmbH, Bamberg/D
9:50
Insights into the development of industrial production processes for
solid-state lithium batteries
H. Buschmann, SCHMID Energy Systems GmbH, Dunningen/D
10:10
10:30
10:50
Full lecture
The importance of the solvent in the catalytic conversion of
biomass
F. Schüth, MPI für Kohlenforschung, Mülheim/D
COFFEE BREAK
Saal 3
Industrial Applications
Chair
M. Peuckert, Infraserv GmbH & Co. Höchst KG, Frankfurt/D
11:10
Teaching an old dog new tricks: modifying material properties of
fused silica
B. Franz, Heraeus Quarzglas GmbH & Co. KG, Hanau/D
11:30
Utilizing increased solubility in lyotropic liquid crystalline phases for
industrial applications
N. Schelero, Clariant Produkte Deutschland GmbH, Frankfurt/D
11:50
Full lecture
On the role of solvation in industrial processes
R. Franke, Evonik Industries AG, Marl/D
12:10
12:30
56
LUNCH BREAK (12:30 – 13:30 Women‘s Networking Lunch, Raum 82)
s o lvat i o n s c i e n c e
lecture programme
Friday, 15 May 2015
Afternoon
AUDIMAX
L. Schäfer, Ruhr-Universität Bochum/D
Chair
PLENARY LECTURE
Protein hydration shells: dynamics and biochemical role
D. Laage, École normale supérieure, Paris/F
13:30
AUDIMAX
Saal 1
Solvation Science (Main Topic)
Theoretical Techniques
M. Tolan, TU Dortmund/D
A. Bande, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH/D Chair
Full lecture
Water on oxides – structure, dynamics, reactions
U. Diebold, TU Wien/A
Water solvation dynamics near hydrophic groups probed by
femtosecond fluorescence Stokes shift measurements
M. Gerecke, C. Richter, N. Ernsting, Humboldt-Universität zu Berlin/D
Enhancing intermolecular perturbation theory
G. Jansen, Universität Duisburg-Essen/D
14:30
N-electron valence perturbation theory for DMRG calculations
M. Römelt, Ruhr-Universität Bochum/D; G.K.L. Chan, Princeton
University, NJ/USA
14:50
Full lecture
Quantum mechanics in a glass of water
T. Kühne, Universität Paderborn/D
15:10
15:30
Structure and dynamics of the hydration shell of biological ions at
the molecular level probed by IR spectroscopy
O. Dopfer, TU Berlin/D
COFFEE BREAK
15:50
AUDIMAX
Saal 1
Solvation Science (Main Topic)
Theoretical Techniques
E. Spohr, Universität Duisburg-Essen/D
J. Paier, Humboldt-Universität zu Berlin/D
Chair
Full lecture
Understanding the mechanisms of proton transport in hydrogen
bonded media from first principles molecular dynamics
M.E. Tuckerman, New York University, NY/USA
QM/MM study on ribose-protonated base-excision DNA-repair
K. Sadeghian, D. Flaig, I. Blank, C. Ochsenfeld, Universität München/D
16:10
Quantum chemical characterization of quinoidal bithiophene
N. Elfers, F. Dinkelbach, C.M. Marian, Universität Düsseldorf/D
16:30
Ultrafast bimolecular reactions faster than the diffusion limit
R. Wilcken, S. Heimann, E. Riedle, Universität München/D
Hydration and hydrolysis in the dealumination and desilicaction of
two-dimensional zeolites
I. Goikoetxea, J. Sauer, Humboldt-Universität zu Berlin/D
16:50
From water binding enthalpies to an absolute electrochemical scale: Insight into biomolecular function via adaptive resolution
results from UV and electron capture dissociation experiments
simulations
S. Heiles, Universität Gießen/D; M.J. DiTucci, R.J. Cooper, E.R. Williams, A.C. Fogarty, R. Potestio, K. Kremer, MPI für Polymerforschung, Mainz/D
University of California, Berkeley, CA/USA
17:10
Gas phase vibrational spectroscopy of small protonated water
Full-dimensional quantum dynamics and spectroscopy of
clusters measured into the terahertz spectral range (200-1200 cm-1) ammonia isotopomers
T.K. Esser, Universität Leipzig/D; S. Gewinner, W. Schöllkopf, N. Heine,
C. Fabri, R. Marquardt, M. Quack, ETH Zurich/CH
M.R. Fagiani, Fritz-Haber-Institut der MPG, Berlin/D; H. Knorke,
K.R. Asmis, Universität Leipzig/D
17:30
AUDIMAX Foyer
Po s te r Se ssi o n & P o s t er D i n n er
18:00 – 19:30 Poster (even numbers)
19:30 – 21:00 Poster (odd numbers)
18:00
–
22:00
57
B u n s e n ta g u n g 2 0 1 5 · B o c h u m
lecture programme
Friday, 15 May 2015
Afternoon
AUDIMAX
Chair
L. Schäfer, Ruhr-Universität Bochum/D
13:30
PLENARY LECTURE
Protein hydration shells: dynamics and biochemical role
D. Laage, École normale supérieure, Paris/F
Saal 2a
Saal 2b
Solids and Nano-sized Matter
Surfaces and Interfaces
Chair:
A. Mews, Universität Hamburg/D
R.K. Campen, Fritz-Haber-Institut Berlin/D
14:30
Replacement of Ca ions by alkali ions – charge conservation
versus particle density conservation
A. Mager, Universität Marburg/D; P.V. Menezes, Universität Marburg/IND;
J. Zakel, M. Schäfer, K.-M. Weitzel, Universität Marburg/D
Reactions in the liquid phase studied with X-ray photoelectron
spectroscopy
F. Maier, P. Wasserscheid, H.-P. Steinrück, Universität ErlangenNürnberg/D
14:50
Local structure of room-temperature superionic Ag-GeSe3 glasses
studied by anomalous X-ray scattering
J.R. Stellhorn, W.-C. Pilgrim, Universität Marburg/D; S. Hosokawa,
Kumamoto University/J; Y. Kawakita, J-PARC Center, Tokai/J
Electronic transport through ultrathin carbon nanomembranes by
using Ga2O3/EGaIn electrodes and conductive probe atomic force
microscopy
X. Zhang, P. Penner, E. Marschewski, Universität Bielefeld/D; F. Behler,
Universität Oldenburg/D; P. Angelova, A. Beyer, Universität Bielefeld/D;
J. Christoffers, Universität Oldenburg/D; A. Gölzhäuser, Universität
Bielefeld/D
15:10
Photoswitching in thin films of metal-organic frameworks: optically
Fabrication of tunable Janus particles
[G. Mane], E. Passas-Lagos, J. Akilavasan, F. Marlow, MPI für Kohlenfor- triggered release from nanoporous containers
L. Heinke, Z. Wang, C. Wöll, Karlsruher Institut für Technologie (KIT),
schung, Mülheim an der Ruhr/D
Eggenstein-Leopoldshafen/D
15:30
Luminescence upconversion properties of CeZrO2:Yb,Er –
Sub-30fs pulse laser irradiation area dependence of the modification
nanoparticles co-doped with Eu
behaviour of steel, silicon and polystyrene
A. Menski, A. Beqiraj, P.-A. Primus, M.U. Kumke, Universität Potsdam/D A. Naghilou, O. Armbruster, Universität Wien/A; M. Kitzler, TU Wien/A;
W. Kautek, Universität Wien/A
++
15:50
Chair:
COFFEE BREAK
Saal 2a
Saal 2b
Solids and Nano-sized Matter
Surfaces and Interfaces
S. Indris, Karlsruher Institut für Technologie (KIT)/D
H. Marbach, Universität Erlangen-Nürnberg/D
16:10
High resolution polarized Raman scattering study on multiferroic
MnWO4
F. Ziegler, H. Gibhardt, J. Leist, Universität Göttingen/D; P. Becker,
L. Bohatý, Universität zu Köln/D; G. Eckold, Universität Göttingen/D
Detailed statistical contact angle analyses; „slow moving“ drops on
silicon oxide surfaces
M. Schmitt, J. Grub, F. Heib, Universität des Saarlandes, Saarbrücken/D
16:30
Independently blinking bands in the spectra of single CdSe
nanowires
A. Reich, D. Franz, C. Strelow, Universität Hamburg/D; Z. Wang,
Universität Zürich/CH; T. Kipp, A. Mews, Universität Hamburg/D
Investigations on bonding mechanism and orientation of phthalic
acid on MgO(100)/Ag(100)
Q. Tariq, M. Franke, M. Röckert, H.-P. Steinrück, O. Lytken, Universität
Erlangen-Nürnberg/D
16:50
Phonon impact on energy transfer processes in double quantum
dots
A. Bande, Helmholtz-Zentrum Berlin/D
Dissociation of formic acid on metal oxide surfaces probed by
UHV-IRRAS and complimentary techniques
H. Noei, DESY-Nanolab, Hamburg/D; Y. Wang, M. Muhler, Ruhr-Universität
Bochum/D; M. Buchholz, C. Wöll, Karlsruhe Institute of Technology/D;
O. Gamba, G. Parkinson, U. Diebold, TU Wien/A; A. Stierle, DESYNanolab, Hamburg/D
17:10
Optical properties of transition metal dichalcogenides investigated
by nano-FTIR spectroscopy and near-field microscopy
G. Ulrich, P. Patoka, FU Berlin/D; P. Hermann, B. Kästner, PhysikalischTechnische Bundesanstalt, Berlin/D; A. Nguyen, University of California
Riverside, CA/USA; T. Scott, University of Nebraska, Lincoln, NE/USA;
A. Hoehl, Physikalisch-Technische Bundesanstalt, Berlin/D; L. Bartels,
University of California Riverside, CA/USA; P. Dowben, University of
Nebraska, Lincoln, NE/USA; G. Ulm, Physikalisch-Technische Bundesanstalt, Berlin/D; E. Rühl, FU Berlin/D
Formic acid on ZnO(10-10): a combined quantum chemical and
infrared absorption reflection spectroscopy investigation
Q. Li, K. Fink, M. Buchholz, C. Wöll, Karlsruher Institut für Technologie
(KIT)/D
17:30
Ab initio calculation of the attempt frequency for oxygen diffusion in Modelling of air exposed titanium dioxide
pure and samarium doped ceria
W. Friedrichs, N. Geist, W. Langel, Universität Greifswald/D
J. Koettgen, T. Zacherle, S. Grieshammer, M. Martin, RWTH Aachen/D
AUDIMAX Foyer
18:00
–
22:00
58
Po s te r S essi o n & P o s t er D i n n er
18:00 – 19:30 Poster (even numbers)
19:30 – 21:00 Poster (odd numbers)
s o lvat i o n s c i e n c e
lecture programme
Afternoon Friday, 15 May 2015
AUDIMAX
L. Schäfer, Ruhr-Universität Bochum/D
Chair
PLENARY LECTURE
Protein hydration shells: dynamics and biochemical role
D. Laage, École normale supérieure, Paris/F
13:30
Saal 3
Award and
Hot Topics
J. Sauer, Humboldt-Universität zu Berlin/D
Chair:
14:30
Ewald-Wicke-Preis*
Transfer models for cosolute effects on protein stability
B. Moeser, D. Horinek, Universität Regensburg/D
14:50
Unraveling photochemical reaction pathways of diphenylcarbene in
solvent mixtures
J. Knorr, Ruhr-Universität Bochum/D; S. Schott, Universität Würzburg/D;
P. Costa, W. Sander, P. Nürnberger, Ruhr-Universität Bochum/D
15:10
Chirality as probe for intermolecular interactions: VCD spectroscopic
studies on solvation
C. Merten, Ruhr-Universität Bochum/D
15:30
COFFEE BREAK
15:50
Saal 3
Experimental Techniques
S. Ebbinghaus, Ruhr-Universität Bochum/D
Chair:
Three-dimensional chiral discrimination in the gas phase:
CD-REMPI
J.H.T. Lepelmeier, K. Titze, [A. Kartouzian], U. Boesl, U. Heiz,
TU München, Garching b. München/D
16:10
Solid-state dynamic nuclear polarization using endogenous
paramagnetic sites
B. Corzilius, Universität Frankfurt/D
16:30
Synchrotron-based high resolution THz spectroscopy between 0.8
and 3 THz of molecules of atmospheric and interstellar interest
S. Albert, S. Bauerecker, I. Bolotova, ETH Zurich/CH; Ph. Lerch,
Paul-Scherrer-Institute, Villigen/CH; M. Quack, ETH Zurich/CH;
A. Wokaun, Paul-Scherrer-Institute, Villigen/CH
16:50
Controlled samples for molecular-frame experiments
D. Horke, N. Teschmit, Z. Huang, N. Roth, J. Küpper, Deutsches
Elektronen-Synchrotron, Hamburg/D
17:10
Excitation of whispering gallery modes in acoustically levitated
droplets
C. Warschat, BAM Bundesanstalt für Materialforschung und -prüfung,
Berlin/D; U. Panne, Humboldt-Universität zu Berlin/D and BAM Bundesanstalt für Materialforschung und -prüfung, Berlin/D; J. Riedel,
BAM Bundesanstalt für Materialforschung und -prüfung, Berlin/D
17:30
AUDIMAX Foyer
Poster Sess io n & Po s te r D in n e r
18:00 – 19:30 Poster (even numbers)
19:30 – 21:00 Poster (odd numbers)
18:00
–
22:00
* in German only
59
B u n s e n ta g u n g 2 0 1 5 · B o c h u m
lecture programme
Saturday, 16 May 2015
Morning
AUDIMAX
Chair
M. Havenith, Ruhr-Universität Bochum/D
8:30
PLENARY LECTURE
The role of water in bioprocesses: from fundamental insight to drug design
I. Sagi, Weizmann Institute of Science, Rehovot/IL
Chair
9:30
Audimax
Saal 1
Solvation Science (Main Topic)
Chemical Dynamics and Kinetics
M. Heyden, MPI für Kohlenforschung, Mülheim/D
E. Aziz, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH/D
Full lecture
Quantum mechanical effects in liquid water
D. Manolopoulos, University of Oxford/UK
Photoinduced energy transfer processes in squaraine polymers:
the solvent makes the difference
C. Lambert, S. Völker, F. Koch, A. Schmiedel, M. Holzapfel, T. Brixner,
Universität Würzburg/D
9:50
Generation of high-valent iron: photophysics and photochemistry
J. Torres-Alacan, P. Vöhringer, Universität Bonn/D
10:10
Size effects in MgO cube dissolution
S. Baumann, Universität Erlangen-Nürnberg/D; J. Schneider, University
of Salzburg/A; A. Sternig, Universität Erlangen-Nürnberg/D; D. Thomele,
University of Salzburg/A; S. Stankic, CNRS Institute of Nanosciences,
Paris/F; T. Berger, University of Salzburg/A; H. Grönbeck, Chalmers University of Technology, Göteborg/S; O. Diwald, University of Salzburg/A
Quantum mechanical tunneling of atoms in water, biochemistry and
astrochemistry
T.P.M. Goumans, Universiteit Leiden/NL; S. Alvarez-Barcia, Universidade
de Vigo/E; J.B. Rommel, J. Kästner, Universität Stuttgart/D
10:30
Solvent polarity and hydrogen bonding capabilities modulate the
ultrafast vibrational dynamics of thiocyanate (SCN)
L. van Wilderen, D. Kern-Michler, H.M. Müller-Werkmeister,
J. Bredenbeck, Universität Frankfurt/D
How can solvent effects be considered in computational vibrational
spectroscopy?
S. Luber, University of Zurich/CH
10:50
Chair
11:10
COFFEE BREAK
Audimax
Saal 1
Solvation Science (Main Topic)
Chemical Dynamics and Kinetics
R. Winter, TU Dortmund/D
M. Schnell, MPI für Struktur und Dynamik der Materie, Hamburg/D
Full lecture
Decoding hydration dynamics on protein and lipid membrane
surfaces
S.-I. Han, University of California Santa Barbara, CA/USA
11:30
Is 2-methylfuran a clean biofuel?
A. Lucassen, Physikalisch-Technische Bundesanstalt, Braunschweig/D;
K. Moshammer, Sandia National Laboratories, Livermore, CA/USA;
C. Togbe, CNRS, Orleans/F; K. Kohse-Höinghaus, Universität Bielefeld/D;
N. Hansen, Sandia National Laboratories, Livermore, CA/USA
11:50
Atomistic modeling of electro-oxidation of methanol with implicit
solvation method
S. Sakong, A. Groß, Universität Ulm/D
12:10
What a difference a methyl-group position makes: hydration
of 1,1- and 1,3-dimethylurea
V. Agieienko, Kharkiv National University/UA; D. Horinek, R. Buchner,
Universität Regensburg/D
12:30
Nonadiabatic effects in the photodissociation dynamics of
halogenated thiophenes and low-symmetry transition metal
complexes
B. Marchetti, University of Bristol/UK; T.N.V. Karsili, TU München/D;
M.N.R. Ashfold, University of Bristol/UK
Full lecture
Counting, switching and sensing – tools in single-molecule
microscopy
D.-P. Herten, Universität Heidelberg/D
LUNCH BREAK (12:30 – 13:30 Mitgliederversammlung AG Bunsen-Karriereforum*, Raum 82)
* in German only
60
s o lvat i o n s c i e n c e
lecture programme
Morning
Saturday, 16 May 2015
AUDIMAX
M. Havenith, Ruhr-Universität Bochum/D
Chair
PLENARY LECTURE
The role of water in bioprocesses: from fundamental insight to drug design
I. Sagi, Weizmann Institute of Science, Rehovot/IL
8:30
Saal 2a
Saal 2b
Molecular Structure
Surfaces and Interfaces
M.A. Suhm, Universität Göttingen/D
M. Sterrer, Universität Graz/A
Chair
Chiral mixture analysis using microwave three-wave mixing
V.A. Shubert, D. Schmitz, A. Krin, M. Schnell, MPI für Struktur und
Dynamik der Materie, Hamburg/D
Manipulating electron transfer reactions at metal surfaces
T. Schäfer, A.M. Wodtke, N. Bartels, D.P. Engelhart, R.J.V. Wagner,
B.C. Krüger, Universität Göttingen/D
9:30
First-principles sampling and representation of a reduced
molecular potential-energy surface
A. Supady, M. Scheffler, C. Baldauf, Fritz-Haber-Institut der MPG,
Berlin/D
XPS, NEXAFS and TPD study of the adsorption and reactions of
phthalic acid on Ag(100)
M. Franke, Q. Tariq, M. Röckert, H.-P. Steinrück, O. Lytken, Universität
Erlangen-Nürnberg/D; F. Marchini, F. Williams, University of Buenos
Aires/RA
9:50
Time-resolved step-scan FTIR investigations on di- and trinuclear
transition metal complexes in solution and in solid state
M. Zimmer, F. Rupp, TU Kaiserslautern/D; D. Volz, W. Klopper,
Karlsruher Institut für Technologie (KIT)/D; R. Diller, TU Kaiserslautern/D;
S. Bräse, F. Breher, Karlsruher Institut für Technologie (KIT)/D;
M. Gerhards, TU Kaiserslautern/D
Concerted thermal-plus-electronic non-local desorption of
chlorobenzene from Si(111)-7×7 in the STM
T.L. Pan, Ruhr-Universität Bochum/D; P.A. Sloan, University of Bath/UK;
R.E. Palmer, University of Birmingham/UK
10:10
Exploration of the diastereospecific conformational properties of
neutral, protonated and radical cation forms of cis and trans
aminoindanol
A. Bouchet, J. Klyne, TU Berlin/D; A. Zehnacker, CNRS, Orsay/F and
Université Paris Sud/F; O. Dopfer, TU Berlin/D
Nanomechanics of bidentante thiolate ligands on gold surfaces
M. Zoloff Michoff, J. Ribas-Arino, D. Marx, Ruhr-Universität Bochum/D
10:30
COFFEE BREAK
10:50
Saal 2a
Saal 2b
Hot Topics
Surfaces and Interfaces
M. Römelt, Ruhr-Universität Bochum/D
M. Gottfried, Universität Marburg/D
Chair
Electron-transfer rates beyond Marcus theory: a nonadiabatic
ring-polymer molecular dynamics approach
J.O. Richardson, M. Thoss, Universität Erlangen-Nürnberg/D
Hydration and hydrolysis of Fe3O4(111) surfaces: how electronic
structure affects their wetting characteristics
J. Paier, X. Li, J. Sauer, Humboldt-Universität zu Berlin/D
11:10
MD-simulations of the pressure induced amorphisation of ice
M. Jehser, K. Fitzek, G. Zifferer, Universität Wien/A
Structure/property-correlation of surfactant-protein mixtures at
liquid interfaces
P. Degen, M. Paulus, M. Tolan, TU Dortmund/D
11:30
Structural diversity of SURGELs: chemical synthesis and
bio-application
S. Schmitt, M. Tsotsalas, H. Gliemann, C. Wöll, Karlsruher Institute of
Technology (KIT), Eggenstein-Leopoldshafen/D
Full lecture
From UHV to the solid/liquid interface: probing water adsorption,
surface reconstruction and dynamics on α-Al2O3
H. Kirsch, Y. Tong, R.K. Campen, Fritz-Haber-Institut der MPG, Berlin/D
11:50
12:10
Adsorption of water on magnetite: mechanism and energetics
P. Dementyev, F. Ivars, S. Schauermann, H.-J. Freund, Fritz-HaberInstitut der MPG, Berlin/D
LUNCH BREAK (12:30 – 13:30 Mitgliederversammlung AG Bunsen-Karriereforum*, Raum 82)
12:30
* in German only
61
B u n s e n ta g u n g 2 0 1 5 · B o c h u m
lecture programme
Saturday, 16 May 2015 Morning
AUDIMAX
Chair:
M. Havenith, Ruhr-Universität Bochum/D
8:30
PLENARY LECTURE
The role of water in bioprocesses: from fundamental insight
to drug design
I. Sagi, Weizmann Institute of Science, Rehovot/IL
Saal 3
Biophysical Chemistry
Chair
B. Keller, FU Berlin/D
9:30
Electrochemically-induced femtosecond 2D-IR spectroscopy:
development and application
Y. El Khoury, L. Van Wilderen, J. Bredenbeck, Universität Frankfurt/D
9:50
Osmolyte effects: impact on the aqueous solution around macromolecules
J. Smiatek, Universität Stuttgart/D
10:10
Pressure modulation of the enzymatic activity of phospholipase A2
S. Suladze, M. Jaworek, S. Grobelny, R. Winter, TU Dortmund/D
10:30
Excluded volume effects in the living cell
D. Gnutt, M. Gao, O. Brylski, Ruhr-Universität Bochum/D; M. Heyden,
MPI für Kohlenforschung, Mühlheim/D; S. Ebbinghaus, Ruhr-Universität
Bochum/D
10:50
COFFEE BREAK
Saal 3
Biophysical Chemistry
Chair
C. Riehn, TU Kaiserslautern/D
11:10
Decoding plasticity within large intrinsically disordered polymer like
protein complexes
E. Lemke, European Molecular Biology Laboratory (EMBL), Heidelberg/D
11:30
DNA origami functional nano-devices
P. Tinnefeld, TU Braunschweig/D
11:50
Induction of coacervation in therapeutic monoclonal antibody
systems
K. Reiche, A. Blume, P. Garidel, Universität Halle-Wittenberg/D
12:10
Protein complexes from MD simulations: the rope-pulling game of
tapasin and histocompatibility molecules
O. Fisette, L. Schäfer, Ruhr-Universität Bochum/D
12:30
LUNCH BREAK
(12:30 – 13:30 Mitgliederversammlung AG Bunsen-Karriereforum*,
Raum 82)
* in German only
62
s o lvat i o n s c i e n c e
lecture programme
Afternoon
Saturday, 16 May 2015
AUDIMAX
K. Morgenstern, Ruhr-Universität Bochum/D
Chair
PLENARY LECTURE
Structure and dynamics of water and ice at interfaces
A. Michaelides, University College London/UK
13:30
Audimax
Saal 1
Solvation Science (Main Topic)
Chemical Dynamics and Kinetics
A. Erbe, MPI für Eisenforschung GmbH, Düsseldorf/D
T. Schäfer, Universität Göttingen/D
Chair
full lecture
Bond making and breaking between carbon, nitrogen and oxygen
in electrocatalysis
M. Koper, Leiden University/NL
Ultrafast radiationless dynamics of acetone and cyclohexanone in
the S1 (nπ*) and the 3s, 3p and 3d Rydberg states
O. Hüter, N. Helle, F. Temps, Universität Kiel/D
14:30
Angular distribution of electron and photon emission from isolated
SiO2 nanoparticles excited by femtosecond laser pulses
I. Halfpap, E. Antonsson, C. Raschpichler, V. Mondes, J. Plenge,
B. Langer, E. Rühl, FU Berlin/D
14:50
Water on MgO(001) and CaO(001) – monolayers, ice, hydroxylation
M. Sterrer, Universität Graz/A; Y. Fujimori, X. Zhao, S. Levchenko,
M. Scheffler, X. Shao, Fritz-Haber-Institut der MPG, Berlin/D; N. Nilius,
Universität Oldenburg/D; H.-J. Freund, Fritz-Haber-Institut der MPG,
Berlin/D
Photophysic of ruthenium dyes intercalating in DNA
C. Reichardt, Universität Jena/D; M. Stephenson, S.A. McFarland,
Acadia University, Wolfville/CDN; B. Dietzek, Universität Jena/D
15:10
Ab initio investigation of the water/MgO(001) interface
M. Oncak, R. Wlodarczyk, J. Sauer, Humboldt-Universität zu Berlin/D
Imaging controlled complex molecules "from within"
S. Trippel, J. Wiese, J. Küpper, Deutsches Elektronen-Synchrotron,
Hamburg/D
15:30
AUDIMAX
Closing Ceremony
poster awards ceremony
16:00
63
B u n s e n ta g u n g 2 0 1 5 · B o c h u m
lecture programme
Saturday, 16 May 2015
Afternoon
AUDIMAX
Chair
K. Morgenstern, Ruhr-Universität Bochum/D
13:30
PLENARY LECTURE
Structure and dynamics of water and ice at interfaces
A. Michaelides, University College London/UK
Chair
Saal 2a
Saal 2b
Hot Topics
Catalysis
A. Fielicke, Fritz-Haber-Institut Berlin/D
J. Libuda, Universität Erlangen-Nürnberg/D
14:30
Molecular dynamics simulations of liquid water by dispersioncorrected neural network potentials
T. Morawietz, Ruhr-Universität Bochum/D; A. Singraber, C. Dellago,
Universität Wien/A; J. Behler], Ruhr-Universität Bochum/D
The mechanism of CO oxidation over gold loaded ceria:
a combined operando spectroscopic approach
C. Schilling, M. Lohrenscheit, C. Hess, TU Darmstadt/D
14:50
Ultrafast electron dynamics in liquid and gas phase water
I. Jordan, M. Huppert, S. Hartweg, H.J. Wörner, ETH Zurich/CH
Charge transport in selective oxidation catalysts
M. Eichelbaum, A. Wernbacher, Fritz-Haber-Institut der MPG, Berlin/D;
M. Hävecker, Helmholtz Centre Berlin/D; C. Heine, Fritz-Haber-Institut
der MPG, Berlin/D; F. Rosowski, BasCat, UniCat BASF JointLab,
Berlin/D; R. Schlögl, Fritz-Haber-Institut der MPG, Berlin/D
15:10
Observing solute-solvent interactions with simultaneous ultrafast
X-ray spectroscopies and X-ray scattering
W. Gawelda, T. Assefa, A. Britz, A. Galler, D. Khakhulin, C. Bressler,
European XFEL, Hamburg/D
Gas phase reactions of CaxMnyOz+ clusters provide insight into
the catalytic water oxidation in photosystem II
S.M. Lang, Universität Ulm/D; I. Fleischer, Universtiät Ulm/D;
T.M. Bernhardt, Universität Ulm/D
15:30
Ultrafast expansion dynamics of supercritical water probed by
picosecond time-resolved photoelectron spectroscopy
T. Gladytz, B. Abel, K.R. Siefermann, Leibniz Institute of Surface Modification (IOM), Leipzig/D
Supporting of ligand-free gold nanoparticles on titania and its
catalytic activity in liquid-phase oxidation of ethanol
S. Reichenberger, S. Barcikowski, P. Wagener, Universität DuisburgEssen/D; W. Dong, H. Ruland, M. Muhler, Ruhr-Universität Bochum/D
AUDIMAX
16:00
64
Closing Ceremony
poster awards ceremony
s o lvat i o n s c i e n c e
lecture programme
Afternoon Saturday, 16 May 2015
AUDIMAX
K. Morgenstern, Ruhr-Universität Bochum/D
Chair
PLENARY LECTURE
Structure and dynamics of water and ice at interfaces
A. Michaelides, University College London/UK
13:30
Saal 3
Funding Symposium
J. Ränsch, Ruhr-Universität Bochum/D
Chair
DFG: J. Kowol-Santen, Bonn/D*
14:30
DAAD: H. Finken, Bonn/D*
14:45
AvH: G. Limberg, Bonn/D*
15:00
EU: N.N.*
15:15
Moderated Discussion: J. Ränsch, Bochum/D*
15:30
AUDIMAX
16:00
Closing Ceremony
poster awards ceremony
* in German only
65
B u n s e n ta g u n g 2 0 1 5 · B o c h u m
poster programme
1. Solvation Science (main topic)
P1-01
Femtosecond time-resolved two-photon photoemission spectroscopy of C6H5F/D2O/Cu(111)
I. Agarwal, Universität Duisburg-Essen/D; P. Auburger, Universität Erlangen-Nürnberg/D; I. Avigo, Universität
Duisburg-Essen/D; C. Betram, Ruhr-Universität Bochum/D; A.S. Sayed, M. Ligges, P. Zhou, Universität DuisburgEssen/D; M. Bockstedte, Universität Erlangen-Nürnberg/D; K. Morgenstern, Ruhr-Universität Bochum/D;
U. Bovensiepen, Universität Duisburg-Essen/D
P1-02
The simplest hydrophobic molecule in water
M. Smiechowski, Gdansk University of Technology/PL
P1-03
Solvation behavior of sulfonate polyelectrolytes: some implications for macromolecular properties
J. Smiatek, A.N. Krishnamoorthy, Universität Stuttgart/D; A. Wohlfarth, MPI für Festkörperforschung, Stuttgart/D;
C. Holm, Universität Stuttgart/D
P1-04
Investigation of antifreeze proteins using vibrational and phase-sensitive sum frequency generation
K. Meister, S. Strazdaite, FOM Institute AMOLF, Amsterdam/NL; L.L.C. Olijve, Eindhoven University of Technology/NL;
S. Lotze, FOM Institute AMOLF, Amsterdam/NL; A.L. DeVries, University of Illinois, Urbana-Champaign, IL/USA;
J. Duman, University of Notre Dame, IN/USA; I.K. Voets, Eindhoven University of Technology/NL; H.J. Bakker,
FOM Institute AMOLF, Amsterdam/NL
P1-05
Storage, transport, release: heme versatility in nitrite reductase electron transfer studied by molecular
dynamics simulations
A. Bauss, T. Koslowski, Universität Freiburg/D
P1-06
Single-conformation spectroscopy on two diastereomeric cyclic model peptides
L.J.B. Wollny, N. Berger, W. Sander, C.W. Müller, Ruhr-Universität Bochum/D
P1-07
Water structure and solvation of osmolytes at high hydrostatic pressure: bulk water and TMAO solutions at
10 kbar versus 1 bar
S. Imoto, H. Forbert, D. Marx, Ruhr-Universität Bochum/D
P1-08
Structure and dynamics of water in the vicinity of ionic liquids: NMR and molecular dynamics simulation
studies
M. Strauch, D. Kerlé, T. Köddermann, D. Michalik, A. Appelhagen, D. Paschek, R. Ludwig, Universität Rostock/D
P1-09
Understanding the THz spectra of biomolecular building blocks in aqueous solution using ab initio
simulations
A. Esser, H. Forbert, D. Marx, Ruhr-Universität Bochum/D
P1-10
Non-ideal mixing behaviour of protic ionic liquids sharing the same cation: density, viscosity and
conductivity
A.-M. Bonsa, R. Ludwig, Universität Rostock/D
P1-11
Excited state proton transfer in aqueous media: ab-initio molecular dynamics simulation of photoacids
G. Bekcioglu, F. Hoffmann, D. Sebastiani, Universität Halle-Wittenberg/D
P1-12
Binding energies of aqua complexes for solvation energies
J. Friedrich, T. Anacker, TU Chemnitz/D
P1-13
Competition between complexation and ion pair formation in electrolyte solutions probed by
IR spectroscopy and MD simulations
A. Appelhagen, A.-M. Bonsa, K. Fumino, P. Stange, J.K. Lehmann, R. Ludwig, Universität Rostock/D
P1-14
Band gap engineering of defect-pyrochlore structured photocatalysts
L. Schwertmann, Ruhr-Universität Bochum/D; M. Wark, Universität Oldenburg/D; R. Marschall, Universität
Gießen/D
P1-15
Influence of individual water molecules on the switching behavior of 4,4’-anilino-nitroazobenzene
K. Lucht, K. Morgenstern, Ruhr-Universität Bochum/D
P1-16
The anion-cation interaction in cholinium-based ionic liquids and their mixtures by means of infrared
spectroscopy and DFT calculations
A. Knorr, R. Ludwig, Universität Rostock/D
P1-17
Monitoring ultrafast intramolecular proton transfer processes of an unsymmetric ß-diketone
P.K. Verma, A. Steinbacher, F. Koch, Universität Würzburg/D; P. Nuernberger, Ruhr-Universität Bochum/D;
T. Brixner, Universität Würzburg/D
P1-18
A quantum cluster equilibrium study on the binary mixture water-methanol
A. Kelterer, Graz University of Technology/A; G. Matiz, S. Kunsagi-Mate, University of Pecs/H; W.M.F. Fabian,
University of Graz/A
66
s o lvat i o n s c i e n c e
poster programme
P1-19
Electron self-exchange rates of the ZnTPP/ ZnTPP•+ redox couple in organic solvents determined by
CW-EPR spectroscopy
J. Bächle, B. Mladenova, G. Grampp, Graz University of Technology/A
P1-20
Tipping the solvation balance between oxygen and π-clouds: an FTIR study of phenyl ether complexes
with alcohols in supersonic jets
A. Poblotzki, M. Heger, J. Altnöder, L. Biemann, M.A. Suhm, Universität Göttingen/D
P1-21
Ice and halogenated benzene molecules on metal surfaces: structure and interaction
C. Bertram, K. Lucht, Ruhr-Universität Bochum/D; P. Auburger, Universität Erlangen-Nürnberg/D; I. Agarwal,
Universität Duisburg-Essen/D; M. Bockstedte, Universität Erlangen-Nürnberg/D; U. Bovensiepen, Universität
Duisburg-Essen/D; K. Morgenstern, Ruhr-Universität Bochum/D
P1-22
Influence of temperature and ionic strength on the luminescence of lanthanides in complexes with small
organic ligands
K. Burek, S. Eidner, K. Brennenstuhl, M.U. Kumke, Universität Potsdam/D
P1-23
Controlling the subtle energy balance in protic ionic liquids: dispersion forces compete with hydrogen
bonds
K. Fumino, Universität Rostock/D; V. Fossog, Universität des Saarlandes, Saarbrücken/D; P. Stange, D. Paschek,
Universität Rostock/D; R. Hempelmann, Universität des Saarlandes, Saarbrücken/D; R. Ludwig, Universität
Rostock/D
P1-24
The photoionization spectrum of sodium doped water clusters
C.W. Dierking, F. Zurheide, T. Zeuch, Universität Göttingen/D
P1-25
Dissection of the OH stretching shift in methanol self-solvation
M. Heger, F. Kollipost, R.A. Mata, M.A. Suhm, Universität Göttingen/D
P1-26
Towards first-principles modeling of electrolytic solvent effects in photo-catalytic water splitting
S. Ringe, TU München, Garching b. München/D; S. Matera, FU Berlin, Berlin/D; H. Oberhofer, K. Reuter,
TU München, Garching b. München/D
P1-27
Detailed simulation of the solubility and vapor-liquid phase equilibrium of alcohols in ionic liquids
D. Kerlé, E.J. Maginn, University of Notre Dame, IN/USA
P1-28
Computing osmotic second virial coeffients of apolar solutes in aqueous solutions
E. Reiter, D. Paschek, R. Ludwig, Universität Rostock/D
P1-29
Hydrogen bonding in mixtures of protic ionic liquids studied by molecular dynamics simulations
B. Golub, D. Paschek, R. Ludwig, Universität Rostock/D
P1-30
Eigen and Zundel cations: a terahertz study of the solvated proton
D. Decka, G. Schwaab, M. Havenith, Ruhr-Universität Bochum/D
P1-31
Thermochemistry of long chain olefins in complex reaction media
E. Kohls, MPI für Dynamik komplexer technischer Systeme, Magdeburg/D; A. Jörke, S. Triemer, Universität
Magdeburg/D; C. Hamel, Hochschule Anhalt, Köthen/D; A. Seidel-Morgenstern, Universität Magdeburg/D;
M. Stein, MPI für Dynamik komplexer technischer Systeme, Magdeburg/D
P1-32
Stepwise solvation of a bulky π-bond by a bulky alcohol
R. Medel, M. Heger, M.A. Suhm, Universität Göttingen/D
P1-33
Modeling systems and processes in aqueous medium: a microscopic approach to solvation effects for
DFT calculations
B. Li, A. Matveev, S. Krüger, N. Rösch, TU München, Garching b. München/D
P1-34
Solvation-effects on single molecule proton transfer equilibria
J.A. Menges, B. Finkler, G. Jung, Universität des Saarlandes, Saarbrücken/D
P1-35
Sorption and diffusion of alkane/alkene mixtures in ionic liquids studied by molecular dynamics simulations
M. Namayandeh Jorabchi, Universität Rostock/D; R. Dragomirova, S. Wohlrab, Leibniz-Institut für Katalyse e.V.,
Rostock/D; D. Paschek, Universität Rostock/D
P1-36
Infrared spectroscopy of helium solvated π-conjugated organic radicals
D. Leicht, D. Habig, M. Kaufmann, G. Schwaab, M. Havenith, Ruhr-Universität Bochum/D
P1-37
Resolving the controversy regarding the gas phase vibrational spectrum of the protonated water pentamer
M.R. Fagiani, H. Knorke, T.K. Esser, Universität Leipzig/D; N. Heine, Fritz-Haber Institut der MPG, Berlin/D;
K.R. Asmis, Universität Leipzig/D
67
B u n s e n ta g u n g 2 0 1 5 · B o c h u m
poster programme
P1-38
Cosolvent effects on protein stability: the action of stabilizing osmolytes
N.F.A. van der Vegt, F. Rodriguez-Ropero, P. Ganguly, TU Darmstadt/D; J.E. Shea, University of California at Santa
Barbara, CA/USA
P1-39
Electronic structure of manganese porphyrins in solution: a study of X-ray spectroscopy
R. Golnak, J. Xiao, K. Atak, A. Neubauer, M. Pohl, C. Schwanke, E.F. Aziz, Helmholtz-Zentrum Berlin/D
P1-40
Perfluoro effect of ring-shaped molecules studied with soft X-rays
T. Brandenburg, A. Neubauer, R. Golnak, Helmholtz-Zentrum Berlin/D; M. Nagasaka, Institute for Molecular
Science, Okazaki/J; K. Atak, T. Petit, Helmholtz-Zentrum Berlin/D; N. Kosugi, Institute for Molecular Science,
Okazaki/J; E.F. Aziz, Helmholtz-Zentrum Berlin/D
P1-41
A theoretical approach for modeling hydrophobic and electrostatic interactions of electrolytes and
functional groups of organic solutes in cytosolic water of living cells
G. Ahn-Ercan, ComputeChem, Saal an der Donau/D and Universität Regensburg/D
P1-42
Binding motifs of a microhydrated neurotransmitter: IR spectroscopy of rare gas-tagged protonated
phenylethylamine and its water clusters
A. Bouchet, M. Schütz, TU Berlin/D; B. Chiavarioni, M-E. Crestoni, S. Fornarini, Università di Roma La Sapienza/I;
O. Dopfer, TU Berlin/D
P1-43
Influence of poly(ethylene glycol) on the micelle formation of alkyl maltosides used in membrane protein
crystallization
F. Müh, Universität Linz/A; D. DiFiore, TU Berlin/D; A. Zouni, Humboldt-Universität zu Berlin/D
P1-44
Ultrafast nonadiabatic photochemistry of organic and biological chromophores in solution
T. Karsili, W. Domcke, TU München/D
P1-45
What we can learn about and from computational modelling of solvatochromism
T. Schwabe, Universität Hamburg/D
P1-46
Critical and non-critical mesoscopic inhomogeneities in solutions of the protic ionic liquid ethyl ammonium
nitrate and pentanol
O. Russina, Università di Roma Sapienza/I; W. Schröer, B. Rathke, Universität Bremen/D; A. Triolo, Consiglio
Nazionale delle Ricerche, Rome/I
P1-48
Coupled-cluster methods for molecules in solution using frozen-density embedding
S. Hoefener, Karlsruhe Institute of Technology (KIT)/D
P1-49
Single-conformation spectroscopy, DFT and charge density studies of neuraminidase inhibitor analogue
BANA 113 and its 1:1 water cluster
S. Seidel, M. Seitz, C.W. Müller, Ruhr-Universität Bochum/D
P1-50
Exploring correlated solute-solvent dynamics in biomolecular solvation environments
M. Heyden, MPI für Kohlenforschung, Mülheim an der Ruhr/D
P1-51
Calculation and microscopic understanding of solid-liquid work of adhesion: taking inspiration from
solvation thermodynamics
F. Leroy, F. Müller-Plathe, TU Darmstadt/D
P1-52
Solvent effects in Co-catalyzed oxygen evolution: efficient first-principles treatment
M. Sinstein, H. Oberhofer, Ch. Scheurer, TU München, Garching b. München/D; V. Blum, Duke University, Durham,
NC/USA; K. Reuter, TU München, Garching b. München/D
P1-53
THz absorption spectroscopy: ions and ion pairs as probes of their local solvation environment
G. Schwaab, F. Böhm, V. Sharma, L. Grimmelsmann, M. Havenith, Ruhr-Universität Bochum/D
P1-54
On the applicability of the Caldeira-Leggett model to vibrational spectroscopy in condensed phase
S. Ivanov, F. Gottwald, O. Kühn, Universität Rostock/D
P1-55
Molecular interactions in aqueous solutions of DMSO studied by spectroscopy in the mid- and near-IR
J. Kiefer, Universität Bremen/D; V. Wallace, University of Aberdeen/UK; F.M. Zehentbauer, Universität Bremen/D
P1-56
Molecular, mesoscopic and global analysis of protein solvation in aqueous and ionic environment
O. Steinhauser, M. Haberler, G. Neumayr, Universität Wien/A
P1-57
Reactive force field description of electrochemical solvation and desolvation processes at the liquid/solid
interface
J. Wiebe, R. Ufer, M. Wessel, E. Spohr, Universität Duisburg-Essen/D
P1-58
Dielectric and theoretical study of activation modes in asymmetric Brønsted acid catalysis
H. Kim, Y. Nagata, MPI for Polymer Research, Mainz/D; E. Sugiono, M. Rueping, RWTH Aachen/D; M. Wagner,
M. Bonn, J. Hunger, MPI for Polymer Research, Mainz/D
68
s o lvat i o n s c i e n c e
poster programme
P1-59
Modeling of the cononsolvency effect of thermoresponsive polymers in mixtures of water and organic
solvents with COSMO-RS
A. Schwarz, R. Keidel, A. Bardow, K. Leonhard, RWTH Aachen/D
P1-60
Weak interactions between amide groups and the guanidinium cation
V. Balos, M. Bonn, J. Hunger, MPI for Polymer Research, Mainz/D
P1-61
Influence of the solvent water on structure and complexation of α-cyclodextrin studied by means of
molecular dynamics simulations
J. Gebhardt, D. Markthaler, N. Hansen, Universität Stuttgart/D
P1-62
Single-conformation IR spectroscopy of model peptides: towards improved models for peptide secondary
structure determination in solution
C.W. Mueller, Ruhr-Universität Bochum/D; P.S. Walsh, J.R. Gord, T.S. Zwier, Purdue University, West Lafayette,
IN/USA
P1-63
Salt effects on the low frequency Raman spectrum of water
F. Böhm, Ruhr-Universität Bochum/D; H. Allen, The Ohio State University, Columbus, OH/USA; M. Havenith,
Ruhr-Universität Bochum/D
P1-64
Hydration shell of a germanium electrode under electrochemical conditions studied by ATR-IR spectroscopy
and theoretical calculations
F. Niu, A. Erbe, MPI für Eisenforschung GmbH, Düsseldorf/D; R. Schulz, A. Castaneda-Medina, R. Schmid,
Ruhr-Universität Bochum/D
P1-65
Concentration and pH dependent investigation of THz absorption of solvated ß-lactoglobulin
H. Vondracek, J. Dielmann-Gessner, Ruhr-Universität Bochum/D; M. Knipp, MPI für chemische Energiekonversion,
Mülheim an der Ruhr/D; M. Havenith, Ruhr-Universität Bochum/D
P1-66
Calculation of relative folding free enthalpies of amide-to-ester mutants of protein Pin1
D. Markthaler, N. Hansen, Universität Stuttgart/D
P1-67
Oxidation of sulfuric acid intercalated graphite: the role of sulfuric acid and permanganate ions
S. Seiler, B. Meyer, Universität Erlangen-Nürnberg/D
P1-68
Ab-initio molecular dynamics simulations on wet alumina/isopropanol solid/liquid interfaces
P. Schwarz, B. Meyer, Universität Erlangen-Nürnberg/D
P1-69
Electronic structure at high hydrostatic pressure
R. Frach, S. Strohfeldt, F. Hoffgaard, P. Kibies, TU Dortmund/D; D. Horinek, Universität Regensburg/D; S.M. Kast,
TU Dortmund/D
P1-70
Ionic conductance and selectivity of hydrophobic nanopores
L.M. Henkes, M. Urban, F. Mrugalla, TU Dortmund/D; S. Smeazzetto, Università di Firenze, Sesto Fiorentino/I;
G. Thiel, TU Darmstadt/D; S.M. Kast, TU Dortmund/D
P1-71
Conformational sampling of drug-like molecules in solution with quantum-chemical accuracy
P. Kibies, J. Heil, F. Hoffgaard, R. Frach, J. Engel, S. Smith, D. Basu, D. Rauh, S.M. Kast, TU Dortmund/D
P1-72
Integral equation-based quantum solvation model for quantitative prediction of hydration free energies
D. Tomazic, S.M. Kast, TU Dortmund/D
P1-73
Wetting of the MgO(001) surface: genetic algorithm study
R. Wlodarczyk, Humboldt-Universität zu Berlin/D; M. Sierka, Universität Jena/D; K. Kwapien, Scuola Internazionale
Superiore di Studi Avanzati, Trieste/I; J. Sauer, Humboldt-Universität zu Berlin/D
P1-74
The phase behavior of solutions of ionic liquids
W. Schröer, B. Rathke, Universität Bremen/D
P1-75
Water sorption investigation on porous zirconium-organic frameworks
C.F. Seidler, Universität Oldenburg/D; J. Lippke, Universität Hannover/D; T. von Zons, A. Godt, Universität
Bielefeld/D; P. Behrens, Universität Hannover/D; M. Wark, Universität Oldenburg/D
P1-77
Investigation of photophysical properties and metal-metal inter-actions in mono-, bi- and trinuclear Au
complexes in solution
F. Dietrich, A. Grün, S. Walg, M. Cayir, J. Rahn, W. Thiel, M. Gerhards, TU Kaiserslautern/D
P1-78
The effect of laser pulse duration on atmospheric pressure IR-MALDI using liquid matrices
A. Michalik-Onichimowska, BAM Bundesanstalt für Materialforschung und -prüfung, Berlin/D and Universität
Potsdam/D; T. Beitz, Universität Potsdam/D; J. Riedel, BAM Bundesanstalt für Materialforschung und -prüfung,
Berlin/D; U. Panne, Humboldt-Universität zu Berlin/D and BAM Bundesanstalt für Materialforschung und -prüfung,
Berlin/D; H.-G. Löhmannsröben, Universität Potsdam/D
69
B u n s e n ta g u n g 2 0 1 5 · B o c h u m
poster programme
P1-79
Perturbative QM/MM Monte Carlo for the study of molecules and reactions in solution
J. Feldt, Universität Göttingen/D; S. Miranda, University of Lisbon/P; J.C. Oliveira, R.A. Mata, Universität
Göttingen/D
P1-81
Solvent dependence of photochemical reactions of molecules based on pyranine
C. Spies, Ruhr-Universität Bochum/D; B. Finkler, G. Jung, Universität des Saarlandes, Saarbrücken/D
P1-82
Solutions in detail: classical and first principles molecular dynamics
W. Freidrichs, N. Geist, D. Möller, W. Langel, Universität Greifswald/D
P1-83
High-spin systems stabilized in conventional and non-conventional solvents at low temperatures
J. Mieres Perez, E. Mendez-Vega, W. Sander, Ruhr-Universität Bochum/D
P1-84
The highly reactive benzhydryl cation isolated and stabilized in water ice
P. Costa, Ruhr-Universität Bochum/D; M. Fernandez-Oliva, E. Sanchez-Garcia, MPI für Kohlenforschung, Mülheim
an der Ruhr/D; W. Sander, Ruhr-Universität Bochum/D
P1-85
Orbital mixing and charge transfer in aqueous V2+, V3+, V4+ and V5+ sulfate solutions studied by UV/VIS and
XAS spectroscopy
J. Melke, FU Berlin/D; R. Golnak, Helmholtz-Zentrum Berlin/D; I. Derr, FU Berlin/D; J. Langner, Karlsruher Institut
für Technologie (KIT), Eggenstein-Leopoldshafen/D; E. Aziz, Helmholtz-Zentrum Berlin/D; C. Roth, FU Berlin/D
P1-86
Water dynamics in reverse micelles
Y. Xu, L. Knake, M. Havenith, Ruhr-Universität Bochum/D
P1-87
Coulomb explosion during the early stages of the reaction of alkali metals with water
P.E. Mason, F. Uhlig, V. Vanek, Academy of Sciences of the Czech Republic, Prague/CZ; T. Buttersack,
S. Bauerecker, TU Braunschweig/D; P. Jungwirth, Academy of Sciences of the Czech Republic, Prague/CZ
P1-88
Relative excess functions of binary mixtures containing ionic liquid and molecular solvent
E. Zorebski, M. Geppert-Rybczynska, M. Musial, University of Silesia, Katowice/PL
P1-89
The hydrated electron at the ice surface: insight into dissociative electron attachment to adsorbates
M. Bockstedte, Ph. Auburger, Universität Erlangen-Nürnberg/D; C. Bertram, K. Morgenstern, Ruhr-Universität
Bochum/D; I. Argawal, M. Ligges, U. Bovensiepen, Universität Duisburg-Essen/D
P1-90
Water adsorption structures on the step edge of Pt(533) and Pt(553)
M. Kolb, J. Wermink, Leiden University/NL; J. Derouin, R. Farber, D. Killelea, Loyola University Chicago, IL/USA;
L.B.F. Juurlink, M.T.M. Koper, Leiden University/NL
P1-91
Photothermal excitation for reliable and quantitative high-resolution AFM imaging and force spectroscopy
F. Johann, A. Labuda, D. Walters, D. Bocek, M. Rutgers, J. Cleveland, R. Proksch, Oxford Instruments GmbH,
Wiesbaden/D
P1-92
THz/IR spectroscopy of dopants in helium nanodroplets with a free-electron-laser
T. Fischer, G. Schwaab, Ruhr-Universität Bochum/D; B. Redlich, Radboud University Nijmegen/NL; M. Havenith,
Ruhr-Universität Bochum/D
P1-93
Lanthanoid(III) and actinoid(III) hydration
N. Heinz, J. Zhang, M. Dolg, Universität zu Köln/D
P1-94
N-methyl-6-hydroxyquinolinium NTf2: new room temperature ionic liquid with internal spectroscopic probe
S. Schmode, R. Ludwig, Universität Rostock/D
P1-95
Theoretical soft X-ray spectroscopy of transition metal compounds in solution
S. Bokarev, S. Invanov, Universität Rostock/D; R. Hilal, S. Aziz, King Abdulaziz University, Jeddah/SAR; O. Kühn,
Universität Rostock/D
2. Chemical Dynamics and Kinetics
P2-01
Ultrafast photodynamics of 1,3,5-triphenylverdazyl radicals in solution
C. Weinert, B. Wezisla, P. Vöhringer, Universität Bonn/D
P2-02
Dynamics of vibrational relaxation and spectral diffusion of ferric photochemical precursors for high-valent
iron complexes
D. Czurlok, J. Torres-Alacan, J. Lindner, P. Vöhringer, Universität Bonn/D
P2-03
Advanced insights in low-temperature oxidation of dimethyl ether – an experimental and theoretical
approach
K. Moshammer, J. Ahren, N. Hansen, Sandia National Laboratories, Livermore, CA/USA
70
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poster programme
P2-04
OH radical driven oxidation process of pyruvic acid and lactic acid in aqueous solution
T. Schaefer, H. Herrmann, Leibniz Institute for Tropospheric Research, Leipzig/D
P2-05
Atmospheric oxidation processes of isoprene degradation products in aqueous solution
T. Otto, B. Stieger, T. Schaefer, H. Herrmann, Leibniz-Institut für Troposphärenforschung e.V., Leipzig/D
P2-06
Can bimolecular reactions compete with collisional stabilization? A case study from atmospheric chemistry
M. Pfeifle, M. Olzmann, Karlsruhe Institute of Technology/D
P2-07
Controlling collisions of highly vibrationally excited NO with a Au(111) surface
B.C. Krüger, N. Bartels, A.M. Wodtke, T. Schäfer, Universität Göttingen/D
P2-08
Trapped in imidazole: how to accumulate multiple photoelectrons on a black absorbing ruthenium complex
B. Dietzek, L. Zedler, Universität Jena/D; M. Wächtler, Leibniz-Institut für Photonische Technologien e.V., Jena/D
P2-09
Untersuchung der Photodissoziation von NO2 aus dem 22B2 Zustand mittels 3D REMPI- und VMIISpektroskopie
N. Berner, U. Kensy, A. Slenczka, B. Dick, Universität Regensburg/D
P2-10
Non-adiabatic dynamics of diarylethenes and conjugated systems
C. Wiebeler, S. Schumacher, Universität Paderborn/D; F. Plasser, Universität Heidelberg/D
P2-11
Reactive dynamics in nanoconfined water: implications for prebiotic chemistry
D. Muñoz-Santiburcio, D. Marx, Ruhr-Universität Bochum/D
P2-12
Collisional relaxation of apocarotenals: identifying the S* state with vibrationally excited molecules in the
ground state S0*
F. Ehlers, Universität Göttingen/D; M. Scholz, Universität Siegen/D; J. Schimpfhauser, J. Bienert, MPI für
biophysikalische Chemie, Göttingen/D; K. Oum, T. Lenzer, Universität Siegen/D
P2-13
Ultrafast carrier dynamics of the perovskite CH3NH3PbI3 on mesoporous TiO2 scaffolds
O. Flender, J.R. Klein, K. Oum, T. Lenzer, Universität Siegen/D
P2-14
Transient optical response of organolead trihalide perovskites on different types of mesoporous oxide scaffolds
J.R. Klein, O. Flender, K. Oum, T. Lenzer, Universität Siegen/D
P2-15
The photodissociation dynamics of pyrrole-ammonia complexes studied with 3D-REMPI- and
VMI-spectroscopy
Ch. Greil, U. Kensy, B. Dick, Universität Regensburg/D
P2-16
Excited-state dynamics of nucleobases and excimer formation of dinuceotides studied by transient
absorption spectroscopy
U.C. Stange, M. Stuhldreier, K. Röttger, F. Temps, Universität Kiel/D
P2-17
Ultrafast excited electronic state dynamics of covalently stacked theophylline dimers
M. Bohnsack, M. Matthies, F. Temps, F. Sönnichsen, Universität Kiel/D
P2-18
Fluorescence lifetimes of cinnamic acid derivatives: dependence on substitution patterns and the degree
of deprotonation
H. Böhnke, C. Schröder, M.C. Stuhldreier, F. Temps, Universität Kiel/D
P2-19
Combustion chemistry of n-octanol and di-n-butyl ether: an experimental and modeling study
M. Schenk, S. Kruse, L. Cai, H. Pitsch, RWTH Aachen/D
P2-20
Disentangling electronic and structural correlations in photoexcited molecules using synchrotrons and XFELs
A. Britz, European XFEL and The Hamburg Centre for Ultrafast Imaging, Hamburg/D; T. Assefa, A. Galler,
W. Gawelda, European XFEL, Hamburg/D; D. Khakhulin, C. Bressler, European XFEL and The Hamburg Centre
for Ultrafast Imaging, Hamburg/D
P2-21
Cryo kinetics and spectroscopy of size selected cobalt clusters
J. Mohrbach, S. Dillinger, G. Niedner-Schatteburg, TU Kaiserslautern/D
P2-22
Rotational dependence of the hydrogen atom abstraction reaction HCl+ + H2 → H2Cl+ + H
T. Uhlemann, S. Schmidt, K.-M. Weitzel, Universität Marburg/D
P2-23
High resolution analysis of the FTIR spectra and quantum dynamics of CHF3: the 2ν4 (A1/E) band
I. Bolotova, ETH Zurich/CH; O. Ulenikov, E. Bekhtereva, Tomsk Polytechnic University/RUS; S. Albert,
H. Hollenstein, M. Quack, ETH Zurich/CH
P2-24
Ultrafast ligand exchange interactions investigated by X-ray spectroscopies
T. Assefa, A. Britz, A. Galler, D. Khakhulin, W. Gawelda, C. Bressler, European XFEL, Hamburg/D
71
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poster programme
P2-25
Hydrogen abstraction ability of 2(1H)-pyrimidinone: a pathway for secondary DNA photochemistry?
M. Micheel, Leibniz-Institut für Photonische Technologien e.V., Jena/D; C. Torres Ziegenbein, G. Ryseck, P. Gilch,
Universität Düsseldorf/D
P2-26
Femtosecond laser-driven dynamics of iron complex in aqueous solution
N. Engel, A. Moguilevski, J. Metje, M. Borgwardt, M. Wilke, D. Tolksdorf, A. Raheem, R. Al-Obaidi, I.Yu. Kiyan,
E.F. Aziz, Helmholtz-Zentrum Berlin/D
P2-27
Conformer-specific reactions with Coulomb-crystallized ions
L. Wu, Y.P. Chang, J. Küpper, Deutsches Elektronen-Synchrotron, Hamburg/D; D. Rösch, S. Willitsch, University of
Basel/CH
3. Molecular Structure
P3-01
Supersonic jet spectroscopy study of 1,4- and 1,8-diazatriphenylene and its hydrogen bonded complexes
M. Kijak, S. Peukert, E. Mengesha, A. Grabowska, J. Sepiol, M. Gil, Institute of Physical Chemistry, Warsaw/PL
P3-02
Should the Woodward-Hoffmann rules be applied to mechanochemical reactions?
M. Wollenhaupt, M. Krupicka, D. Marx, Ruhr-Universität Bochum/D
P3-03
The importance of dispersion forces between the guest molecules for the overall stability of gas hydrates
W.S.K. Polet, R. Ludwig, Universität Rostock/D
P3-04
IR vibrational frequencies of anionic aluminium oxide clusters in gas phase
F. Berger, F.A. Bischoff, J. Sauer, Humboldt-Universität zu Berlin/D
P3-05
Vibrational spectra and structures of silicon hydride and silanol cluster cations
M. George, M. Savoca, J. Langer, T. Nguyen, O. Dopfer, TU Berlin/D
P3-06
Self pairing of 1-methylthymine mediated by up to three Ag(I) ions: metal coordinative vs. H-bonding
studied by photodissociation and DFT
Y. Nosenko, D. Imanbaew, S. Kruppa, G. Niedner-Schatteburg, C. Riehn, TU Kaiserslautern/D
P3-07
The microwave spectrum of benzanilide
S. Herbers, D. Wachsmuth, M. Jahn, J.-U. Grabow, Universität Hannover/D
P3-08
High resolution anion photoelectron spectroscopy of the platinum trimer
D. Yubero, W. Schewe, A.P. Woodham, A. Fielicke, TU Berlin/D; D.J. Harding, M. Härtelt, P. Grüne, Fritz-HaberInstitut der MPG, Berlin/D; A. Osterwalder, EPFL, Lausanne/CH
P3-09
On the ratio of the shear viscosity to the density of entropy of the rare gases and small molecules
U. Hohm, TU Braunschweig/D
P3-10
Microsolvation and coordination changes in a dinuclear iron-palladium complex in isolation
M. Gaffga, J. Lang, I. Munstein, W.R. Thiel, G. Niedner-Schatteburg, TU Kaiserslautern/D
P3-11
(N)IR spectroscopy on two- and three-centred isolated cationic cobalt-, nickel- and cobalt/nickel –
ethanol clusters
M. Becherer, D. Bellaire, W. Jin, G. Lefkidis, W. Hübner, M. Gerhards, TU Kaiserslautern/D
P3-12
Let’s twist again: seven-membered rings in the microwave
D. Wachsmuth, J.-H. Borter, Universität Hannover/D; M. Vallejo-López, A. Lesarri, Universidad de Valladolid/E;
J.-U. Grabow, Universität Hannover/D
P3-13
Pseudorotational landscape of ε-caprolactone
M. Jahn, D. Dewald, J.-U. Grabow, Universität Hannover/D; M. Vallejo-López, A. Lesarri, Universidad de
Valladolid/E; E. Cocinero, Universidad del País Vasco, Bilbao/E; W. Zou, D. Cremer, Southern Methodist University
Dallas, TX/USA
P3-14
Structural investigations on an isolated depsipeptide by combined IR/UV spectroscopy in a molecular
beam
D. Bernhard, A. Stamm, M. Gerhards, TU Kaiserslautern/D
P3-15
The complete infrared spectrum of methane from 1000 to12000 cm-1
O.N. Ulenikov, E.S. Bekhtereva, Tomsk National Research University/RUS; S. Albert, S. Bauerecker, H.M. Niederer,
M. Quack, ETH Zurich/CH
P3-16
Metal-lumiflavin ionic complexes studied with IRMPD
P. Nieto, A. Günther, J. Langer, O. Dopfer, TU Berlin/D; G. Berden, J. Oomens, Radboud University Nijmegen/D
P3-17
Structural rearrangement by an IR excitation in isolated hydroxychromones
A. Stamm, M. Weiler, K. Schwing, M. Gerhards, TU Kaiserslautern/D
72
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poster programme
P3-18
Determination of the rovibrational structure of H2+ by MQDT-assisted high-resolution spectroscopy of the
Rydberg states of H2
M. Beyer, ETH Zurich/CH; M. Jungen, CNRS, Orsay/F; M. Merkt, ETH Zurich/CH
P3-19
Understanding structure and reactivity of high-spin nitrenes
E. Méndez-Vega, J. Mieres-Pérez, W. Sander, Ruhr-Universität Bochum/D
4. Experimental Techniques
P4-01
Small angle X-ray scattering reveals antibiotic induced morphological changes in Escherichia coli
A. von Gundlach, Ruhr-Universität Bochum/D; V.M. Garamus, Center for Materials and Coastal Research,
Geesthacht/D; T. Gorniak, T.M. Senkbeil, Ruhr-Universität Bochum/D; M. Reischel, R. Mikut, Karlsruhe Institute of
Technology/D; K. Hilpert, St. George‘s University of London/UK; A. Rosenhahn, Ruhr-Universität Bochum/D
P4-02
Probing diatom adhesion by microfluidics
K. Nolte, A. Rosenhahn, Ruhr-Universität Bochum/D
P4-03
X-ray spectroscopy as powerful tool in spin crossover research on iron complexes
R. Schepper, M. Bauer, Universität Paderborn/D
P4-04
UV-Vis spectroscopy for kinetic measurements in porous materials
T. Elkhova, N. Kavoosi, N. Gaponik, S. Kaskel, A. Eychmüller, TU Dresden/D
P4-05
Modelling optical anisotropy of phospholipid monolayers at the air/water-interface using IR-ellipsometry
K. Schwenzfeier, P. Ebbinghaus, A. Erbe, MPI für Eisenforschung GmbH, Düsseldorf/D
P4-06
Multiple wavelength stratigraphy by laser-induced breakdown spectroscopy of Ni-Co alloy coatings on steel
U. Pacher, Universität Wien/A; M. Simileanu, National Institute of Research and Development for Optoelectronics, Bucharest/RO; T.O. Nagy, Universität Wien/A; R. Rãdvan, National Institute of Research and Development for
Optoelectronics, Bucharest/RO; W. Kautek, Universität Wien/A
P4-07
Two color enhanced IRMPD spectroscopy of a binuclear silver complex
J.M. Hewer, G. Niedner-Schatteburg, TU Kaiserslautern/D
P4-08
Two color IR spectroscopy: enhancing fragmentation efficiency and changing isomer populations
J. Lang, J. Hewer, M. Gaffga, G. Niedner-Schatteburg, TU Kaiserslautern/D
P4-09
Herstellung und Anwendung mikrostrukturierter Einfachreflexionselemente aus Silicium-Wafern für
ATR-FTIR-Messungen an fluiden Medien
U. Künzelmann, TU Dresden/D; H. Schumacher, GLOBALFOUNDRIES, Dresden/D; J. W. Bartha, TU Dresden/D
P4-10
Working limits of saturated absorption cavity ringdown spectroscopy (SCAR)
I. Sadiek, G. Friedrichs, Universität Kiel/D
P4-11
An advanced thermal microscopy method to characterize temperature sensitive release systems
T. Vöpel, R. Scholz, L. Davico, M. Groß, S. Büning, S. Kareth, E. Weidner, S. Ebbinghaus, Ruhr-Universität Bochum/D
P4-12
Toward controlling large molecules
N. Teschmit, D.A. Horke, J. Küpper, Deutsches Elektronen-Synchrotron, Hamburg/D
P4-13
High-resolution absorption spectroscopy in the vacuum-ultraviolet using modulation techniques
U. Hollenstein, H. Schmutz, F. Merkt, ETH Zurich/CH
P4-14
Revival of diffusive interfacial transport for phase studies
I. Reinold, C. Stubenrauch, J. Porada, Universität Stuttgart/D
5. Theoretical Techniques
P5-01
Large amplitude motion in protonated methane via the POSflex model
F. Uhl, L. Walewski, H. Forbert, D. Marx, Ruhr-Universität Bochum/D
P5-02
VBMO – a hybrid valence bond – molecular orbital scheme and its application to chemically specific
Hubbard models
A. Schöppach, T. Koslowski, Universität Freiburg/D
P5-03
Depolarized light scattering from anisotropic particles: the influence of the particle shape on the field
autocorrelation function
C. Passow, Universität Rostock/D; B. ten Hagen, H. Löwen, Universität Düsseldorf/D; J. Wagner, Universität
Rostock/D
73
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poster programme
P5-04
Analytic second derivatives for excited states with RI-CC2
C. Hättig, N. Graf, Ruhr-Universität Bochum/D
P5-05
MD simulations reveal conformational fluctuations and entropic spring in the ABC transporter BtuCD
M. Priess, L. Schaefer, Ruhr-Universität Bochum/D
P5-06
Explicitly correlated PNO-CCSD methods for the investigation of weak molecular interactions
G. Schmitz, C. Hättig, Ruhr-Universität Bochum/D; D.P. Tew, University of Bristol/UK
P5-07
The response of extended systems to static electromagnetic fields
M. Springborg, Universität des Saarlandes, Saarbrücken/D; B. Kirtman, University of California, Santa Barbara,
CA/USA
P5-08
The thermochemistry of mononuclear iron-oxo clusters
M. Reimann, F.A. Bischoff, J. Sauer, Humboldt-Universität zu Berlin/D
P5-09
Empirical valence bond force fields for molecular dynamics simulations of electrochemical interfaces
M. Wessel, R. Ufer, E. Spohr, Universität Duisburg-Essen/D
P5-10
Quantum chemical studies on FRET between Alexa Fluor® 488 and Cy®5 at small intermolecular distances
J.D. Spiegel, H. Gohlke, C.M. Marian, Universität Düsseldorf/D
P5-11
Direct osmolyte-macromolecule interactions confer entropic stability to folded states
F. Rodriguez-Ropero, N.F.A. van der Vegt, TU Darmstadt/D
P5-12
Force field and first-principles driven conformational sampling of microsolvated histidine-cation systems
M. Schneider, Fritz-Haber-Institut der MPG, Berlin/D; V. Blum, Duke University, Durham/USA; M. Scheffler,
C. Baldauf, Fritz-Haber-Institut der MPG, Berlin/D
P5-13
Kinetic Monte Carlo approach for accessing long timescale dynamics of polypeptide chains
M. Marianski, C. Baldauf, M. Scheffler, Fritz-Haber-Institut der MPG, Berlin/D
P5-14
Systematic evaluation of bundled atomistic water for biomolecular simulations
S.M. Gopal, A.B. Kuhn, L. Schäfer, Ruhr-Universität Bochum/D
P5-15
The interaction of water molecules with hematite(0001) surface
R. Ovcharenko, E. Voloshina, Humboldt-Universität zu Berlin/D
P5-16
A real-space DFT approach coupled to a modified Poisson-Boltzmann electrolyte model for the simulation
of surfaces under constant potential
A. Castaneda Medina, R. Schulz, R. Schmid, Ruhr-Universität Bochum/D
P5-17
One- and many-electron computational scheme for XES and NEXAFS spectra calculation within DFT and
pseudopotential approach
R. Ovcharenko, E. Voloshina, Humboldt-Universität zu Berlin/D; A. Shulakov, Saint-Petersburg State University/RUS;
Y. Dedkov, SPECS Surface Nano Analysis GmbH, Berlin/D
P5-18
Vibrational circular dichroism in the condensed phase from first principles
A. Scherrer, S. Jähnigen, D. Sebastiani, Universität Halle-Wittenberg/D; R. Vuilleumier, École Normale Supérieure
de Paris/F
P5-19
Recent progress in the application of the method of increments to weakly interacting systems
M. John, Humboldt-Universität zu Berlin/D; J. Friedrich, TU Chemnitz/D; E. Voloshina, Humboldt-Universität zu
Berlin/D
P5-20
Isomerisation of magnesium oxide clusters
H.T. Alznauer, S. Gehrke, Universität Hannover/D
P5-21
Systematic tuning of amphiphilicity and HOMO- and LUMO-levels of thiazoles, a versatile class of donor
materials for organic solar cells
T. Sachse, M. Kaufmann, F. Herrmann, J. Preiß, S. Das, R. Beckert, Universität Jena/D; B. Dietzek, Leibniz-Institut
für Photonische Technologien e.V., Jena/D; T.J. Martínez, SLAC National Accelerator Laboratory, Menlo Park,
CA/USA; M. Presselt, Universität Jena/D
P5-22
Computational investigations on the ionisation of iron dioxide – Franck-Condon simulations
F. Müller, F.A. Bischoff, J. Sauer, Humboldt-Universität zu Berlin/D
P5-23
Towards understanding ligand-stabilized clusters
D. Mollenhauer, Universität Gießen/D; N. Gaston, Victoria University Wellington/NZ
74
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poster programme
6. Solids and Nano-sized Matter
P6-01
Structural details of combustion-generated soot particles
L. Ruwe, Universität Bielefeld/D; M. Schenk, RWTH Aachen/D; D. Emmrich, H. Vieker, A. Beyer, A. Gölzhäuser,
K. Kohse-Höinghaus, Universität Bielefeld/D
P6-02
Multi-scale STM study of prestructured GaN micropillars
A. Pathan, K. Morgenstern, Ruhr-Universität Bochum/D
P6-03
Electrochemical approach to the synthesis of graphene nanosheets on noble metals
M. Pfaffeneder-Kmen, F. Bausch, G. Trettenhahn, W. Kautek, Universität Wien/A
P6-04
Kinetics of ferroelastic domain switching in SrTiO3 by pulsed electric fields
J. Sidoruk, J. Leist, H. Gibhardt, O. Sobolev, Universität Göttingen/D; B. Ouladiaff, Institut-Laue-Langevin,
Grenoble/F; G. Eckold, Universität Göttingen/D
P6-05
Thermodynamics and kinetics of amphiphile interactions with colloidal carbon nanotubes
F. Brunecker, F. Späth, F. Bergler, T. Hertel, Universität Würzburg/D
P6-06
Electrical transport and Coulomb blockade in CoPt nanoparticle monolayers
S. Möller, S. Willing, M. Volkmann, H. Lehmann, C. Klinke, Universität Hamburg/D
P6-07
Novel gold nanoparticles composites: methods of preparation and sensing properties
Y. Daskal, R. Dittrich, J. Walter, Y. Joseph, TU Bergakademie Freiberg/D
P6-08
Influence of electric field and domain structure on the low-temperature Raman spectra of SrTiO3
H. Gibhardt, J. Leist, G. Eckold, Universität Göttingen/D
P6-09
The role of irradiation area on the formation of high spatial frequency laser-induced periodic surface structures
O. Armbruster, A. Naghilou, Universität Wien/A; M. Kitzler, TU Wien/A; W. Kautek, Universität Wien/A
P6-10
Laser-assisted generation of nickel nanoparticles in liquid
N. Lasemi, U. Pacher, Universität Wien/A; J. Friedmann, D. Pum, Universität für Bodenkultur Wien/A;
C. Rentenberger, H. Peterlik, W. Kautek, Universität Wien/A
P6-11
Metallic glasses from the bottom up
A. Kartouzian, TU München, Garching b. München/D
P6-12
Far-infrared spectroscopy of clusters of the platinum metals: evidence for cubic structures of Ru and Ir clusters
C. Kerpal, Fritz-Haber-Institut der MPG, Berlin/D; J.T. Lyon, Clayton State University, Morrow, GA/USA; J. Bowlan,
D.J. Harding, Fritz-Haber-Institut der MPG, Berlin/D; A. Fielicke, TU Berlin/D
P6-13
One-pot synthesis of 10 nm core-shell ß-NaYF4:Yb, Er upconversion nanocrystals
T. Rinkel, M. Haase, Universität Osnabrück/D
P6-14
Coupled organic-inorganic nanostructures? Charge transport properties of thiadiazole-functionalized
CuInSe2 nanocrystal thin films
F.E.S. Gorris, H. Weller, Universität Hamburg/D
P6-15
Investigation of LiYF4 nanocrystals as host material for Yb/Er-based upconversion luminescence
A. Naduviledathu Raj, T. Rinkel, M. Haase, Universität Osnabrück/D
P6-16
From clusters to nanocrystals: investigation of the formation of semiconductor nanocrystals using a
continuous-flow setup
R. Seher, C. Palencia, Universität Hamburg/D; J. Niehaus, Centrum für Angewandte Nanotechnologie,
Hamburg/D; H. Weller, Universität Hamburg/D
P6-17
Synthesis of Au-CdS@CdSe hybrid nanoparticles with highly reactive gold domain
S. Harms, Universität Mainz/D; Y. Khalavka, Chernivtsi National University/UA; A. Henkel, M. Strozyk,
C. Sönnichsen, Universität Mainz/D
P6-18
Luminescence upconversion nanoparticles for biosensing – synthesis, characterization and application
A. Lopez de Guerenu, D. Klier, S. Nacak, M.U. Kumke, Universität Potsdam/D
P6-19
High-temperature stable doped zirconia microparticles as building blocks for the fabrication of thermally
resistant photonic structures
E.W. Leib, Universität Hamburg/D; R.M. Pasquarelli, R. Janßen, P.N. Dyachenko, M. Eich, TU HamburgHarburg/D; H. Weller, T. Vossmeyer, Universität Hamburg/D
P6-20
Studies on the formation mechanism of highly symmetrical silver mesocrystals prepared by self-assembly
A. Reichhelm, D. Haubold, A. Eychmüller, TU Dresden/D
P6-21
Synthesis of gold nanorods and their assembly into 3D structures
B. Klemmed, S. Kittler, T. Wolff, A. Eychmüller, TU Dresden/D
75
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poster programme
P6-22
Influence of various hydrophilic ligands on the fluorescence dynamics in CdSe seeded CdS quantum rods
T. Kodanek, H.M. Banbela, D. Dorfs, Universität Hannover/D
P6-23
Segmented CdSe@CdS/ZnS nanorods through sequential partial cation exchange reactions
P. Adel, D. Dorfs, Universität Hannover/D
P6-24
In-situ observation of nanoparticle growth
T. Redder, A. Mews, Universität Hamburg/D
P6-25
Synthesis and characterization of two dimensional tin(II)sulfide nanosheets
M. Kobylinski, A. Mews, Universität Hamburg/D
P6-26
Optical spectroscopy of single elongated CdSe/CdS core/shell-nanoparticles
A. Hinsch, S.-H. Lohmann, C. Wolter, T. Kipp, A. Mews, Universität Hamburg/D
P6-27
Lateral nanostructures of freestanding 2D carbon materials
A. Winter, Universität Bielefeld/D; Y. Ekinci, Paul Scherrer Institute, Villigen/CH; R. Stosch, T. Weimann,
Physikalisch-Technische Bundesanstalt, Braunschweig/D; J. Biskupek, U. Kaiser, Universität Ulm/D; A. Turchanin,
Universität Jena/D
P6-28
Influence of structure and stoichiometry on oxygen diffusion and resistive switching in gallium oxide
A. von der Heiden, P. Hein, M. Martin, RWTH Aachen/D
P6-29
Mechanisms of nanoparticle generation by laser irradiation of suspensions
C.A. Schaumberg, Humboldt-Universität zu Berlin/D; M. Wollgarten, Helmholtz-Zentrum Berlin/D; K. Rademann,
Humboldt-Universität zu Berlin/D
P6-30
Preparation of luminescent Cd-free semiconductor nanocrystals
S. Woelper, A. Kornowski, H. Weller, Universität Hamburg/D
P6-31
Studies on the resonance energy transfer between nanoparticles in gel-like three dimensional structures
D. Spittel, A. Wolf, N. Gaponik, A. Eychmüller, TU Dresden/D
P6-32
Site selective metal domain growth onto CdSe nanoplatelet
S. Naskar, A. Schlosser, N. Bigall, Universität Hannover/D
P6-33
In-situ investigations of formation and growth of iron oxide nanoparticles by microwave-assisted
solvothermal synthesis
R. Wendt, Humboldt-Universität zu Berlin/D; A. Kabelitz, F. Emmerling, BAM Bundesanstalt für Materialforschung
und -prüfung, Berlin/D; M. Wollgarten, Helmholtz-Zentrum Berlin/D; K. Rademann, Humboldt-Universität zu Berlin/D
P6-34
Tetrazole-stabilized metal nanoparticles (NPs) for catalytic applications
C. Guhrenz, A. Wolf, TU Dresden/D; S. Voitekhovich, Belarusian State University, Minsk/BY; N. Gaponik,
A. Eychmüller, TU Dresden/D
7. Soft Matter and Polymers
P7-01
Shielding of reactive sites in tethered star polymers studied by Monte Carlo methods
S. Eisenhaber, G. Zifferer, Universität Wien/A
P7-02
Thin films of water-based biopolymers for corrosion protection
C. Fernández-Solis, M. Rohwerder, A. Erbe, MPI für Eisenforschung, Düsseldorf/D
P7-03
Gradient copolymerization of oligo(ethylene oxide) methacrylates via ATRP
M. Bozorg, S. Hinrichs, B. Fischer, V. Abetz, Universität Hamburg/D
P7-04
Towards polymer nanofoams utilizing hollow nanocapsules
B. Yesilyurt, L. Grassberger, A. Klemmer, S. Roitsch, R. Strey, Universität Köln/D
P7-05
On the way to multiferroic materials: magnetic-induced orientational transfer in two-component
suspensions of anisometric particles
A. Eremin, K. May, Y. Geng, R. Stannarius, Universität Magdeburg/D; S. Klein, HP Laboratories, Bristol/UK
P7-06
Oil-filled magnetic capsules
E. Zwar, P. Degen, H. Rehage, TU Dortmund/D
P7-07
On the existence of H(/)J-aggregates in P3HT thin films
M. Böckmann, N.L. Doltsinis, Universität Münster/D
P7-08
Microemulsions as reaction medium for organocatalysis by N-heterocyclic carbenes
T. Schreiner, H. Klemmer, A. Berkessel, R. Strey, Universität zu Köln/D
76
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poster programme
P7-09
Morphology tuning and interface engineering of new donor model layers
F. Herrmann, R. Beckert, B. Dietzek, M. Presselt, Universität Jena/D
P7-10
Microcellular foams made from wheat proteins
S. Quester, N. Nowak, R. Strey, Universität zu Köln/D
P7-11
Nanoporous materials from polyurethane
N. Holstein, R. Strey, Universität zu Köln/D
8. Surfaces and Interfaces
P8-01
A neural network-based study of the copper-water interface
S. Kondati Natarajan, T. Morawietz, J. Behler, Ruhr-Universität Bochum/D
P8-02
Towards the simulation of the water-zinc oxide interface employing neural network potentials
V. Quaranta, T. Morawietz, J. Behler, Ruhr-Universität Bochum/D
P8-03
Silanized silicon wafers with different surface topographies: effects on contact angles analysed by HPDSA
F. Heib, J. Grub, K. Groß, Universität des Saarlandes, Saarbrücken/D; W. Munief, S. Ingebrandt, FH Kaiserlautern,
Zweibrücken/D; R. Hempelmann, M. Schmitt, Universität des Saarlandes, Saarbrücken/D
P8-04
Phonon-mediated electron transport through CaO thin films
Y. Cui, Fritz-Haber-Institut der MPG, Berlin/D; N. Nilius, Universität Oldenburg/D; H.-J. Freund, Fritz-Haber-Institut
der MPG, Berlin/D
P8-05
Diagnostic investigations of original ultrathin reservation films on historical early electrotype artefacts
V. Ljubic Tobisch, Universität Wien/A; I.M. Cortea, L. Ratoiu, R. Radvan, National Institute of Research and
Development for Optoelectronics, Bucharest/RO; W. Kautek, Universität Wien/A
P8-06
Constructing an accurate and full-dimensional potential energy surface for H/Au(111)
S.M. Janke, A. Kandratsenka, Universität Göttingen/D; D.J. Auerbach, A.M. Wodtke, MPI for Biophysical
Chemistry, Göttingen/D
P8-07
Interactions between benzoic acid and phthalic acid with MgO(100) thin films grown on Ag(100):
an infrared spectroscopy study
T. Xu, S. Mohr, M. Amende, M. Laurin, T. Döpper, A. Görling, J. Libuda, Universität Erlangen-Nürnberg/D
P8-08
Transfer chamber for low-temperature STM measurements on electrodes prepared in an electrochemical
cell: concept, design, and implementation
G. Bakradze, R. Krause, K. Morgenstern, Ruhr-Universität Bochum/D; D. Vogel, B. Pang, A. Erbe, M. Stratmann,
M. Rohwerder, MPI für Eisenforschung GmbH, Düsseldorf/D
P8-09
In-situ IRAS studies of phthalic anhydride on ordered and hydroxylated MgO(100)/Ag(100)
S. Mohr, T. Xu, T. Döpper, A. Görling, M. Laurin, J. Libuda, Universität Erlangen-Nürnberg/D
P8-10
Atomistic modelling of symmetric tilt grain boundaries in SrTiO3
A.H.H. Ramadan, R.A. De Souza, RWTH Aachen/D
P8-11
In situ spectroscopic studies of electrochemical oxidation of Cu
C. Toparli, A. Sarfraz, A. Erbe, MPI für Eisenforschung GmbH, Düsseldorf/D
P8-12
Heat effects upon underpotential and bulk deposition of silver on Au (111)
S. Frittmann, V. Halka, K.D. Etzel, R. Schuster, Karlsruhe Institute of Technology/D
P8-13
The evaporation of nanodroplet on a heated substrate
J. Zhang, F. Leory, F. Müller-Plathe, TU Darmstadt/D
P8-14
Crystalline and amorphous silica – a new 2D material class
K. Burson, C. Buechner, S. Stuckenholz, M. Heyde, H.-J. Freund, Fritz-Haber-Institut der MPG, Berlin/D
P8-15
Characterization of thin Au films of low roughness on a Si(100) surface
M. Schmuck, H. Elsner, K. Morgenstern, Ruhr-Universität Bochum/D
P8-16
Au/CeO2 as ethanol gas sensor: an operando Raman-FTIR study
A. Erlenkötter, C. Hess, TU Darmstadt/D
P8-17
General approach to understanding the electronic structure of graphene on metals
E. Voloshina, Humboldt-Universität zu Berlin/D; Yu.S. Dedkov, SPECS Surface Nano Analysis GmbH, Berlin/D
P8-18
Growth of glassy sodium chloride on Ag(111)
B. Gerss, A. Safiei, S. Heidorn, Universität Hannover/D; N. Osterloh, K. Morgenstern, Ruhr-Universität Bochum/D
77
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poster programme
P8-19
Spectroscopy studies of CO2 adsorption on CeO2(110)
C. Yang, A. Nefedov, X. Yu, J. Chen, F. Bebensee, C. Wöll, Karlsruher Institut für Technologie (KIT), EggensteinLeopoldshafen/D
P8-20
Hydrogenation of graphene – synthesis of single sided graphane
C. Papp, F. Späth, J. Gebhardt, W. Zhao, U. Bauer, K. Gotterbarm, C. Gleichweit, A. Görling, H.-P. Steinrück,
Universität Erlangen-Nürnberg/D
P8-21
Wollastonite (CaSiO3) as model surface of calcium-silicates
C. Natzeck, P. Weidler, C. Wöll, P. Thissen, Karlsruher Institut für Technologie (KIT), Eggenstein-Leopoldshafen/D
P8-22
IRRAS studies of methanol adsorption on CeO2(111)
C. Yang, F. Bebensee, A. Nefedov, C. Wöll, Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen/D
P8-23
Studies on the phase behaviour of water in ordered, nanoporous host structures concerning different pore
sizes and surface polarities
M. Fröba, B. Mietner, Universität Hamburg/D
P8-24
Water in contact with H-terminated silicon: a combined ATR-IR spectroscopic and ab initio computational
study
S. Tecklenburg, L. Yang, S. Wippermann, A. Erbe, MPI für Eisenforschung GmbH, Düsseldorf/D
P8-25
Ethene to graphene: surface catalyzed chemical pathways, intermediates, precursors, and assembly
B. Wang, M. König, TU München, Garching b. München/D; C.J. Bromley, University of St. Andrews/UK; B. Yoon,
Georgia Institute of Technology, Atlanta, GA/USA; F. Esch, U. Heiz, TU München, Garching b. München/D;
U. Landman, Georgia Institute of Technology, Atlanta, GA/USA; R. Schaub, University of St. Andrews/UK
P8-26
Molecular beam scattering from ultrathin metal films
C. Steinsiek, C. Bartels, A. Wodtke, Universität Göttingen/D
P8-27
Crystalline, highly oriented, 2D porphyrin SURMOF: a new class of functional materials
W. Zhou, J. Liu, J. Liu, Z. Wang, E. Redel, H. Gliemann, C. Wöll, Karlsruhe Institute of Technology (KIT),
Eggenstein-Leopoldshafen/D
P8-28
Adsorption and hydration of soy protein adsorbed on hydrophobic interfaces
V. Jakobi, Ruhr-Universität Bochum/D; R. Scholz, Ruhr-Universität Bochum/D and Frauenhofer UMSICHT,
Oberhausen/D; L. Davico, Ruhr-Universität Bochum/D; E. Weidner, Ruhr-Universität Bochum/D and Frauenhofer
UMSICHT, Oberhausen/D; A. Rosenhahn, Ruhr-Universität Bochum/D
P8-29
Electron-hole pair excitation dominates energy transfer in H-atom scattering at metals
O. Bünermann, H. Jiang, Y. Dorenkamp, A. Wodtke, Universität Göttingen/D
P8-30
Inelasticity in hydrogen atom scattering from Au(111): the role of electron-hole-pair excitation
Y. Dorenkamp, H. Jiang, A. Wodtke, O. Bünermann, Universität Göttingen/D
P8-31
De-excitation of metastable molecules at clean and adsorbate covered metal surfaces
R.J.V. Wagner, D.P. Engelhart, F. Grätz, Universität Göttingen/D; P.C. Johnsen, Princeton University, NJ/USA;
A.M. Wodtke, T. Schäfer, Universität Göttingen/D
P8-32
The role of atomic mass in translationally inelastic atom-surface scattering
H. Jiang, Y.J. Dorenkamp, A.M. Wodtke, O. Bünermann, Universität Göttingen/D
P8-33
CO desorption from a catalytic surface: elucidation of the role of steps by velocity-selected residence time
measurements
K. Golibrzuch, P.R. Shirhatti, J. Geweke, Universität Göttingen/D; J. Werdecker, EPFL, Lausanne/CH;
A. Kandratsenka, Universität Göttingen/D; D.J. Auerbach, University of California Santa Barbara, CA/USA;
A.M. Wodtke, C. Bartels, Universität Göttingen/D
P8-34
Modeling U(VI) adsorption on solvated mineral surfaces
A. Kremleva, S. Krüger, N. Rösch, TU München, Garching b. München/D
P8-35
2HTPP on Cu(111): probing the metalation reaction path with deutrium
O. Lytken, M. Röckert, M. Franke, Q. Tariq, S. Ditze, M. Stark, A. Kaften, D. Lungerich, N. Jux, M. Laurin,
J. Libuda, H. Marbach, H.-P. Steinrück, Universität Erlangen-Nürnberg/D
P8-36
Massive conformational changes during thermally induced self-metalation of 2H-tetrakis-(3,5-di-tert-butyl)phenylporphyrin on Cu(111)
M. Stark, S. Ditze, M. Lepper, l. Zhang, H. Schlott, F. Buchner, M. Röckert, M. Chen, O. Lytken, H.-P. Steinrück,
H. Marbach, Universität Erlangen-Nürnberg/D
P8-37
Manipulation of diffusion paths of Pd atoms through silica thin films on Ru(0001) by hydroxylation
S. Pomp, Universität Graz/A; W.E. Kaden, Fritz-Haber Institut der MPG, Berlin/D; M. Sterrer, Universität Graz/A;
H.-J. Freund, Fritz-Haber Institut der MPG, Berlin/D
78
s o lvat i o n s c i e n c e
poster programme
P8-38
The reaction of MoS2 single crystals with hydrogen
L. Gallot, V. Ah-Leung, F. Traeger, Westfälische Hochschule, Recklinghausen/D; E. Kovacevic, Université
d‘Orléans/F; D. Rogalla, H.-W. Becker, Ruhr-Universität Bochum/D
P8-39
A high temperature Auger electron spectrometer for surface analysis under reaction conditions
L.D. Alphei, V. Becker, J.A. Becker, Universität Hannover/D
P8-40
State-to-state scattering of HCl molecules from Au(111) surfaces: Investigating absolute vibrational
excitation probabilities
J. Geweke, P. Shirhatti, C. Bartels, A.M. Wodtke, Universität Göttingen/D and MPI für Biophysikalische Chemie,
Göttingen/D
P8-41
Co-nanocluster formation on Cu(111) far from equilibrium
Q.H. Vu, S. Kunze, K. Morgenstern, Ruhr-Universität Bochum/D
9. Biophysical Chemistry
P9-01
Investigation of biogeochemical processes by cavity and fiber enhanced Raman gas spectroscopy
T. Frosch, T. Jochum, A. Bachmann, R. Keiner, J. Popp, Leibniz-Institut für Photonische Technologien e.V., Jena/D
P9-02
Effect of temperature, pressure and cosolvents on the activity and structure of a metalloproteinase
E. Decaneto, Max Planck Institute for Chemical Energy Conversion, Mülheim an der Ruhr/D; S. Suladze, C. Rosin,
TU Dortmund/D; H. Ogata, W. Lubitz, Max Planck Institute for Chemical Energy Conversion, Mülheim an der
Ruhr/D; M. Havenith, Ruhr-Universität Bochum/D; R. Winter, TU Dortmund/D
P9-03
Matrix metalloproteinase-2: modeling the mechanism of proteolysis
T. Vasilevskaya, Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr/D; M. Khrenova, A. Nemukhin,
M.V. Lomonosov Moscow State University/RUS; W. Thiel, Max Planck Institut für Kohlenforschung, Mülheim an der
Ruhr/D
P9-04
Packing efficiency controls the temperature-pressure stability of F-actin bundles
M. Berghaus, M. Gao, R. Winter, TU Dortmund/D
P9-05
Human IAPP aggregation in the native environment – from diluted solutions into the living cell
M. Gao, J. Seeliger, R. Winter, TU Dortmund/D; S. Ebbinghaus, Ruhr-Universität Bochum/D
P9-06
Exploring the multiscale signaling behavior of phototropin1 from C. reinhardtii
E. Peter, B. Dick, I. Stambolic, S.A. Baeurle, Universität Regensburg/D
P9-07
Infrared multiple photon dissociation of protonated glutamic acid, GluH+: evidence for protonation-induced
conformational locking
J. Klyne, A. Bouchet, O. Dopfer, TU Berlin/D
P9-08
Helium ion microscopy of biological cells
A. Beyer, N. Frese, M. Schürmann, B. Kaltschmidt, C. Kaltschmidt, A. Gölzhäuser, Universität Bielefeld/D
P9-09
Partitioning of Ras isoforms in giant plasma membrane vesicles
N. Erwin, J. Seeliger, K. Weise, R. Winter, TU Dortmund/D
P9-10
Towards understanding the molecular mechanisms of monoclonal antibody self-association
A. Kuhn, Ruhr-Universität Bochum/D; M. Blech, A. Karow, D. Seeliger, P. Garidel, Boehringer Ingelheim Pharma
GmbH & Co. KG, Biberach/D; L. Schaefer, Ruhr-Universität Bochum/D
P9-11
Atmospheric pressure plasma and bacteria: understanding the mode of action using vibrational
microspectroscopy
K. Kartaschew, S. Baldus, P. Awakowicz, M. Havenith, Ruhr-Universität Bochum/D
P9-12
Secondary structure and folding stability of proteins adsorbed on silica particles – pressure versus
temperature denaturation
S. Cinar, C. Czeslik, TU Dortmund/D
P9-13
Characterization of a sleep like state in C. elegans by infrared laser heating technique
M. Groß, S. Büning, J. Schnatwinkel, S. Ebbinghaus, Ruhr-Universität Bochum/D
P9-14
Step-scan FTIR spectroscopy with sub-microsecond resolution probes the blue light sensor cryptochrome
C. Thöing, S. Oldemeyer, T. Kottke, Universität Bielefeld/D
P9-15
Regulation of K-Ras membrane association: calmodulin versus PDEδ
B. Sperlich, TU Dortmund/D; S. Kapoor, MPI für molekulare Physiologie, Dortmund/D; A. Werkmüller, S. Möbitz,
TU Dortmund/D; G. Zimmermann, G. Triola, H. Waldmann, MPI für molekulare Physiologie, Dortmund/D; R. Winter,
K. Weise, TU Dortmund/D
79
B u n s e n ta g u n g 2 0 1 5 · B o c h u m
poster programme
P9-16
Electrochemical quartz microbalance analysis of the adsorption behaviour of polymeric model membrane
systems on gold
T. Werzer, Universität Wien/A; O. Bixner, Universität für Bodenkultur Wien/A; G. Trettenhahn, W. Kautek, Universität
Wien/A
P9-17
Exploring the free energy and conformational landscape of tRNA at high temperature and pressure
C. Schuabb, M. Berghaus, C. Rosin, R. Winter, TU Dortmund/D
P9-18
Protein oligomers rigidity studied, in vitro and in cell
S. Vachharajani, S. Büning, M. Gao, S. Ebbinghas, Ruhr-Universität Bochum/D
P9-19
Activation volumes of enzymes adsorbed at aqueous-solid interfaces
V. Schuabb, C. Czeslik, TU Dortmund/D
P9-20
Huntingtin aggregation studied inside the living cells
A. Sharma, S. Ebbinghaus, Ruhr-Universität Bochum/D
P9-21
Counting by photon statistics (CoPS) – versatile fluorescence quantification based on photon antibunching
K. Grußmayer, D.-P. Herten, Universität Heidelberg/D
P9-22
Type I interferon signaling: towards kinetic and stoichiometric parameters of the signaling complex
S. Hänselmann, Universität Heidelberg/D; F. Salopiata, German Cancer Research Center, Heidelberg/D;
K. Grußmayer, D.P. Herten, Universität Heidelberg/D
P9-23
Biofunctionalized AuNPs for targeted delivery to cells and imaging applications
L. Prisner, N. Bohn, M. Mutas, M. Brohmann, A. Mews, Universität Hamburg/D
P9-24
Investigation of the interdependency between structure, dynamics and activity of Bacillus subtilis lipase A
and solvent properties
A. Bergmann, K.N. Ingenbosch, K. Hoffmann-Jacobsen, Hochschule Niederrhein, Krefeld/D
P9-25
Spectroscopy of gold nanoclusters with different sizes and surface modifications
T. Hadler, T. Kipp, A. Mews, Universität Hamburg/D
10. Catalysis
P10-01
Full kinetic analysis of catalytic cycles: beyond the rate-limiting step picture
U. Gellrich, T. Koslowski, B. Breit, Universität Freiburg/D
P10-02
On the role of gold nanoparticles in the selective photooxidation of 2-propanol over Au/TiO2
A. Lüken, M. Muhler, Ruhr-Universität Bochum/D; J. Strunk, MPI for Chemical Energy Conversion, Mülheim an der
Ruhr/D
P10-03
Adsorption of water on the Fe3O4(111) surface studied by density-functional theory
X. Li, J. Paier, J. Sauer, Humboldt-Universität zu Berlin/D
P10-04
The influence of water on the oxidation of methanol at the ceria (111) surface
T. Kropp, J. Paier, J. Sauer, Humboldt-Universität zu Berlin/D
P10-05
Mechanistic study of photocatalytic hydrogen generation with simple iron carbonyls as water reduction
catalyst
S. Fischer, E. Barsch, O. Bokareva, S. Bokarev, O. Kühn, R. Ludwig, Universität Rostock/D
P10-06
Methanol synthesis over Cu/ZnO from molecular dynamics
L. Martínez-Suáez, N. Siemer, J. Frenzel, D. Marx, Ruhr-Universität Bochum/D
P10-07
Supported hydroformylation catalyst makes its own homogeneous phase
A. Kaftan, A. Schönweiz, I. Nikiforidis, W. Hieringer, A. Görling, J. Libuda, P. Wasserscheid, M. Laurin,
M. Haumann, Universität Erlangen-Nürnberg/D; K.M. Dyballa, R. Franke, Evonik Industries AG, Marl/D
P10-08
Operando DRIFTS and mass spectrometry of CO oxidation on Pt- and Rh- CeO2 catalysts
F. Kollhoff, M. Laurin, J. Libuda, Universität Erlangen-Nürnberg/D; T.-S. Nguyen, F. Morfin, L. Piccolo, IRCELyon/F
P10-09
Structure and reactivity of defect-engineered metal-organic frameworks: a UHV-FTIRS study
M. Kauer, H. Noei, Ruhr-Universität Bochum/D; Y. Wang, Karlsruher Institut für Technologie (KIT)/D
P10-10
In situ scanning tunneling microscopy of the Fischer-Tropsch synthesis over Co(0001)
J. Wintterlin, M. Ehrensperger, B. Böller, Universität München/D
P10-11
Ru, V, Mn, Pd and Ir based catalysts for electrochemical oxidation of lignin in a protic ionic liquid
V. Fossog, T. Dier, R. Wintringer, D.A. Volmer, R. Hempelmann, Universität des Saarlandes, Saarbrücken/D
80
s o lvat i o n s c i e n c e
poster programme
P10-12
Nanoporous gold supported oxides as high-performance catalysts in the water-gas shift and methanol
reforming reaction
J. Shi, A. Wittstock, M. Bäumer, Universität Bremen/D
P10-13
An experimental and theoretical study of guaiacol on Pt(111) – adsorption and thermal reactions
C. Wöckel, Universität Leipzig/D; A.J.R. Hensley, Y. Wang, Washington State University, Pullman, WA/USA;
C. Gleichweit, K. Gotterbarm, Universität Erlangen-Nürnberg/D; V. Schlykow, M. Weiß, Universität Leipzig/D;
C. Papp, H.-P. Steinrück, Universität Erlangen-Nürnberg/D; J.S. McEwen, Washington State University, Pullman,
WA/USA; R. Denecke, Universität Leipzig/D
P10-14
Doped rare earth oxide aerogels as catalysts for the oxidative coupling of methane
S. Wild, Universität Bremen/D; H. Hagelin-Weaver, University of Florida, Gainesville, FL/USA; M. Bäumer,
Universität Bremen/D
P10-15
Interfacing light absorbers with co-catalysts for efficient photo(electro)catalysis
L. Wang, S. Neubert, O. Mendoza, M. Bledowski, D. Mitoraj, P. Pulisova, R. Beranek, Ruhr-Universität Bochum,
Bochum/D
11. Electrochemistry and Energy
P11-01
Electrochromic switching of a monolithic prussian blue thin film device
J. Liu, W. Zhou, S. Walheim, P. Lindemann, S. Heissler, J. Liu, P.G. Weidler, C. Wöll, E. Redel, Karlsruhe Institute of
Technology, Eggenstein-Leopoldshafen/D
P11-02
Electrooxidation of short-chain alcohols over Pd nanoparticles deposited on functionalized carbon
nanotubes
D. Hiltrop, A. Maljusch, J. Masa, W. Schuhmann, M. Muhler, Ruhr-Universität Bochum/D
P11-03
Ab-initio study of the migration of impurity anions in fluorite-oxide CeO2
A. Schriever, P. Hebbeker, J. Hinterberg, T. Zacherle, R.A. De Souza, RWTH Aachen/D
P11-04
Electrochemical in situ IR spectroscopy on Pt electrodes: single crystals, metallic thin-films,
Pt nanoparticles, and Pt-doped CeO2
O. Brummel, F. Faisal, F. Waidhas, Universität Erlangen-Nürnberg/D; R. Fiala, M. Vorokhta, I. Khalakhan, V. Matolín,
Charles University Prague/CZ; J. Libuda, Universität Erlangen-Nürnberg/D
P11-05
First-principles simulations of water dissociation and adsorption of OH groups under a ClO4 molecule on
Pt(322) stepped surface
H. Kizaki, Osaka University/J; I. Hamada, National Institute for Materials Science, Tsukuba/J; Y. Morikawa, Osaka
University/J
P11-06
4 Tetraphenylporphyrin derivatives as candidates for dye-sensitized solar cells
Y. Dong, M. Springborg, Universität des Saarlandes, Saarbrücken/D
P11-07
In-situ electrochemical and spectroscopic study of platinum oxide
A. Sarfraz, A. Erbe, MPI für Eisenforschung GmbH, Düsseldorf/D
P11-08
Ion transport and chemical diffusion in BaCeO3-x below 100 °C
K. Neuhaus, Universität Münster/D
P11-09
Structural and electrochemical studies of lithium vanadium oxide and oxyfluoride cathode materials for
Li-ion batteries
R. Chen, Helmholtz-Institut Ulm für elektrochemische Energiespeicherung/D; S. Ren, Karlsruher Institut für
Technologie (KIT)/D; M. Fichtner, Helmholtz-Institut Ulm für elektrochemische Energiespeicherung/D; H. Hahn,
Karlsruher Institut für Technologie (KIT)/D
P11-10
Modelling of desolvation and adsorption of ions at electrochemical interfaces for intercalation and
conversion reactions in batteries
J. Lück, Helmholtz-Institut Ulm für elektrochemische Energiespeicherung/D; A. Latz, German Aerospace Center,
Stuttgart/D
P11-11
High-performance N-doped graphene foam as a catalysis support for PEM fuel cells
E.-J. Oh, R. Hempelmann, H. Natter, Universität des Saarlandes, Saarbrücken/D
P11-12
Synthesis of ceria thin films by improved electrodeposition techniques
A. Buchheit, M. Grünebaum, K. Neuhaus, H.-D. Wiemhöfer, Universität Münster/D
81
B u n s e n ta g u n g 2 0 1 5 · B o c h u m
poster programme
P11-13
Uptake of protic electrolytes by polybenzimidazole-type polymers – adsorption isotherms and electrolyte/
polymer interactions
C. Korte, Forschungszentrum Jülich GmbH/D; F. Conti, University of Padova/I; J. Wackerl, W. Lehnert,
Forschungszentrum Jülich GmbH/D
P11-14
Electrochemistry of iron oxide model surfaces
P. Seidel, Universität Graz/A; S. Beeg, Fritz-Haber-Institut der MPG, Berlin/D; M. Sterrer, Universität Graz/A
P11-15
Comparison of DFT functionals and insights into photo-induced charge separation in ruthenium-terpyridine
complexes
J. Preiß, B. Dietzek, Universität Jena/D; T. Martínez, Stanford University, CA/USA; M. Presselt, Universität Jena/D
P11-16
Embedded ZnO nanorod arrays as transparent structured back contact in bifacial Cu(In,Ga)Se2 solar cells:
optics and interfaces
W. Ohm, W. Riedel, FU Berlin/D; Ü. Aksünger, Helmholtz Zentrum Berlin/D; S. Gledhill, M.Ch. Lux-Steiner,
FU Berlin/D
12. Industrial Applications
P12-01
Electro-spun based carbon nano-fibers as electrode materials for vanadium redox flow batteries
A. Fetyan, C. Roth, Freie Universität Berlin/D
P12-02
Magnetic field effect on p-type delayed fluorescence in organic systems
A. Wankmüller, G. Grampp, S. Landgraf, TU Graz/A
P12-03
Localized surface plasmon resonance of ITO nanoparticles prepared by colloid chemistry
T. Mohamed, D. Dorfs, Universität Hannover/D
P12-04
pH sensing in demanding environments using field effect based devices
F. Güth, P. Arki, Y. Joseph, TU Bergakademie Freiberg/D
P12-05
MIR-FIR spectroscopy in one step – wide range infrared technology
X. Stammer, M. Keßler, G. Zachmann, Bruker Optik GmbH, Ettlingen/D
82
s o lvat i o n s c i e n c e
map
Veranstaltungszentrum (VZ)
Lecture Halls / Exhibition at Level 04 (Ebene 04)
7
8
9
10
Foyer West
4
5
1
2
12
Foyer East
6
13
3
MeetingRoom
11
14
15
16
Saal 1
Saal 2a
Saal 2b
Saal 3
17
18
(Raum 82)
Entrance
Entrance
83
B u n s e n ta g u n g 2 0 1 5 · B o c h u m
social programme
Thursday, 14 May 2015
20:00 – 23.00
Welcome Dinner
Price: 10 € (incl. 19% VAT) nominal charge
(Mensa)
Friday, 15 May 2015
12:30 – 13:30
Women´s Networking Lunch
Lunch Speech:
Women in leading positions: cassandras or princesses?
Prof. Dr. Katharina Al-Shamery (University of Oldenburg/D)
Price: 10 € (incl. 19% VAT) nominal charge
The number of participants is limited to 40.
The Bunsen Society invites all women to the second Women´s Networking Lunch at the Bunsentagung 2015.
Women are all about relationships! Join us for a lunch and get to know other successful women in our
scientific community. This unique networking opportunity takes place on Friday (15 May 2015, 12:30h) at the
Bunsentagung 2015 for the second time. The Women´s Networking Lunch enables female scientists, talented
and eager students as well as company representatives to interact in a relaxed environment. This lunch allows
attendees to expand their professional network, to collaborate with peers, to share their personal and business experiences and to exchange opinions.
We truly look forward to welcoming you at the Women´s Networking Lunch and ask you to register for it jointly
with your conference registration.
We’d love to get to know you!
Yvonne Joseph & Melanie Schnell
18:00 – 22:00
Poster Session & Poster Dinner
The Poster Session allows for in-depth exchange of latest research achievements and developments in an
informal atmosphere while enjoying food and drinks with friends and colleagues.
Admission is free, but advance online registration is requested.
Please tick the appropriate box on the online registration form.
City of Bochum
Information about the city of Bochum, museums and sightseeing tours can be found on the website of
Bochum Marketing GmbH (www.bochum-tourismus.de)
Highlights:
• Musical „Starlight Express“
• Deutsches Bergbau-Museum
• Deutsches Eisenbahn-Museum
• Kunstsammlungen der Ruhr-Universität Bochum
•Planetarium
• Kunstmuseum Bochum
• Schauspielhaus Bochum
• Medizinhistorische Sammlung an der RUB
84
(Raum 82)
(Foyer Audimax)
s o lvat i o n s c i e n c e
general information
registration fees 1)
Registration fees until 13 March 2015
Personal Members of the German Bunsen Society
180 €
Non-Members
255 €
Students
2)
(proof of status required, no Ph.D. students)
Accompanying Person3)
50 €
65 €
Registrations after 13 March 2015 will be charged a 25 € late fee (except for accompanying person).
1) No VAT requested according § 4.21 USTG
2) Students enrolled in Bachelor and Master Courses only. Ph.D. students will be charged the regular registration fee.
3) Only participation to the Opening Ceremony, Opening Lecture and Welcome Dinner on 14 May 2015 and the Poster Session and Poster Dinner on 15 May 2015
are included, no entrance to the scientific lectures.
The conference ticket includes an electronic book of abstracts to be downloaded in advance (a printed version can be ordered
with your regis­tration for an additional fee of 10 €), the list of participants, meals and beverages during the poster session
(advance online registration requested) and the coffee breaks.
Lunches are not included in the registration fee, but lunch tickets for mensa meals (10 € per meal) can be ordered with the
online registration. Please note: There are no restaurants within walking distance of the venue.
registration
Please register online at www.bunsentagung.de.
Registration is open, subject to capacity in the lecture rooms, up to the beginning of the conference. Publication deadline of the
list of participants is 22 April 2015. It is not guaranteed that registrations received later will appear in the list.
payment
Due to organisational constraints we can only accept payment by credit card. You will receive an invoice by general mail after
your registration has been booked.
cancellation
Only written cancellations will be accepted (letter, fax or e-mail) and are subject to 30 € administrative fee for cancellation
made before 22 April 2015. Later cancellations will be subject to a charge equal to 80% of the registration fee. From the conference date on, no refund is possible. If the event is cancelled by the German Bunsen Society, the full fees will be refunded. Any
further claims for compensation are excluded.
Special Cancellation Policy:
Lunch tickets: Lunch tickets can be cancelled without charges before 31 March 2015. Cancellation received later will not be
eligible for any refund.
accommodation
You can access a list of hotels offering room allotments to the conference attendees on the conference website
www.bunsentagung.de, via the item “Accommodation”.
Reservations should be directly made to the hotel by the participants. Please provide the keyword “Bunsen/Bunsentagung” for
a special rate. We highly recommend to book your accomodation as early as possible.
85
B u n s e n ta g u n g 2 0 1 5 · B o c h u m
general information
venue
Ruhr-Universität Bochum
Universitätsstraße 150
44801 Bochum
HOW TO REACH THE VENUE
On the conference website www.bunsentagung.de, under the menu “Venue”, you´ll find a link to the route description to
Ruhr-Universität Bochum as well as information on reduced fare railway tickets to DECHEMA events.
Parking Information:
Parking spaces near the conference venue are very limited. We highly recommend visitors to reach the venue by public transport.
Take subway U35 in direction of “Hustadt” at Bochum main station.
OPENING HOURS ON-SITE CONFERENCE OFFICE Thursday, 14 May 2015 Friday, 15 May 2015
Saturday, 16 May 2015 (Foyer Audimax)
11:00 – 19:00
08:00 – 18:00
08:00 – 16:00
A separate counter for student travel grants will be open on Friday from 09:00 to 18:00.
CONTACTS
For information on conference, lecture and poster programme, registration and book of abstracts, please contact:
Mr. Matthias Neumann
DECHEMA e.V.
Theodor-Heuss-Allee 25
60486 Frankfurt am Main/D
Phone: +49 (0)69 7564-254
Fax: +49 (0)69 7564-176
E-mail: [email protected]
For information on meetings of the German Bunsen Society, student grants, awards and exhibitors/sponsoring
invoices:
Mrs. Carmen Weidner-Friedrich
Deutsche Bunsen-Gesellschaft für physikalische Chemie e.V.
German Bunsen Society for Physical Chemistry
Theodor-Heuss-Allee 25
60486 Frankfurt am Main/D
Phone: +49 (0)69 7564-621
Fax:
+49 (0)69 7564-622
E-mail:[email protected]
CONFERENCE LANGUAGES
The official languages of the conference are English and German. The opening, award and funding sessions will be in German
only.
Authors are expected to give their presentation (oral or poster) in the language used in the title published in the conference
programme.
PLEASE NOTE: Simultaneous translation will not be available.
86
s o lvat i o n s c i e n c e
general information
Poster session, poster dinner and poster awards
18:00 – 22:00
Posters will be on display during the entire conference. There will also be a dedicated “Poster Session” on Friday, 15 May
2015 from 18:00-22:00. The session will be split between even poster numbers (from 18:00 to 19:30) and odd poster numbers (from 19:30 to 21:00). Each presenting author will have 1,5 hours to present his/her poster. Authors are expected to be
present at their own poster during the Poster Session for discussion. Full dinner will be available during the poster session
(included in the registration fee, advance online registration requested).
The standard size for all posters is 0,85 m x 1,2 m (DIN A 0 – German Standard) vertically oriented. Material to mount the
posters will be available at the on-site conference office. It is the presenter’s own responsibility to set-up his/her poster on the
assigned poster board and to remove it at the end of the conference.
Posters will be reviewed by a jury during the Poster Session on Friday evening. Presentations will be evaluated according to
the following criteria:
Significance and originality of the work
Quality of the poster presentation
Outstanding scientific achievement
A total of 8 presentations will be selected to receive the “Best Poster Award” of 150 € each and free admission to the next
Bunsentagung 2016 in Rostock for the main author. Additionally, another 8 presentations will be selected to receive a “Hot
Topic” Poster Award Certificate, which grants free admission to the next Bunsentagung 2016 in Rostock for the main author.
The Poster Award Ceremony will take place during the Closing Ceremony on Saturday 16 May 2015 at 16:00.
Authors of the selected posters are invited to hold a short presentation of their work (1-2 PowerPoint slides only, best prepared
in advance of the conference).
Only authors present at the Closing Ceremony will be awarded.
Karriereforum (in German only)
Thursday, 14 May 2015
12:00 – 15:00 (Saal 3)
Topic: Strategische Karriereplanung in der Wissenschaft
The „Karriereforum“ is an annual symposium organised by the Karriereforum working group of the German Bunsen Society.
The symposium aims at scientists in earlier stages of their careers (between PhD and first appointment as a professor), and
provides a forum for discussion of and exchange on career related issues and questions.
Admission is free, but advance online registration is required. Please tick the appropriate box on the online registration form.
Please note, that the “Karriereforum” will be in German.
Information material will also be available at the “Karriereforum” stand at the accompanying exhibition.
The “Mitgliederversammlung AG Karriereforum” will take place on Saturday during the lunch break in room 82.
CHILD CARE
The Bunsentagung offers the opportunity for child care service to parents of small children during the event for a service charge
of 10 €. Interested parents are requested to complete the form which can be found at www.bunsentagung.de/childcare2015
and send it to congress office by 15 April 2015. A minimum number of 5 children is necessary. Parents will be informed if the
service can be offered after the deadline.
INTERNET SERVICE
Free internet access will be provided via the eduroam service (https://www.eduroam.org) for all particpants during the
conference. Advance online registration is requested to use WLAN via other services.
More and regularly updated information on the conference is available at
www.bunsentagung.de
87
© Ruhr-Universität Bochum
Deutsche Bunsen-Gesellschaft für physikalische Chemie e.V.
German Bunsen Society for Physical Chemistry
Theodor-Heuss-Allee 25
60486 Frankfurt am Main/D
Phone: +49 (0)69 7564-621
Fax:
+49 (0)69 7564-622
E-Mail:[email protected]
www.bunsentagung.de

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