thursday, 14 May 2015 - Deutsche Bunsen

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
Ultrafast radiationless dynamics of acetone and cyclohexanone in
the S1 (np*) 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
full lecture
Solvation of platinum electrodes
M. Koper, Leiden University/NL
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

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