55th Symposium on Theoretical Chemistry

Rostock, September 22-26, 2019

Poster list

P001
Fate of Phosphorus in Environment Squaring the Circle via DFT-based Molecular Dynamics Simulations

A. Ahmed, Rostock/DE, P. Ganta, Rostock/DE, O. Kühn, Rostock/DE

P002
Deep Eutectic solvent and water in touch: A molecular level study

V. Alizadeh, Bonn/DE, F. Malberg, Bonn/DE, A. Padua, Lyon/FR, B. Kirchner, Bonn/DE

P003
Low-lying Electronic States of the Molecules ABn (A = Sc - Ni, B = Cu/Ag/Au, n = 1,2)

D. Andrae, Berlin/DE, D. Alizadeh Sanati, Berlin/DE

P004
The Effect of Ions on Membrane Elasticity - Implications for Vesicle Fusion

C. Allolio, Jerusalem/IL, D. Harries, Jerusalem/IL, D. Horinek, Regensburg/DE

P005
Local Orbital Analysis in Chirality Recognition

X. Aniban, Göttingen/DE, R. Mata, Göttingen/DE

P006
The Influence of the Twist Angle on the Properties of Transition Metal Dichalcogenide Bilayers

F. M. Arnold, Dresden/DE, T. Heine, Dresden/DE, J. Kunstmann, Dresden/DE

P007
Adaptive Density-Guided Calculations of Double Incremental Potential Energy Surfaces

D. G. Artiukhin, Aarhus/DK, E. L. Klinting, Aarhus/DK, C. König, Kiel/DE, O. Christiansen, Aarhus/DK

P008
Study of the Influence of X-Ray Damage on the Thermodynamic, Structural and Dynamics Properties of Liquid Systems by Non-Equilibrium Distribution  Function Formalism

N. Atamas, Kiev/UA, D. Gavryushenko, Kyiv/UA

P009
Molecular docking, molecular modeling, NBO and vibrational studies of some new heterocyclic α-aminophosphonates

F. Atlam, Tanta/EG, M. Awad, Tanta/EG

P010
The Master Factors Influencing  the Potency of BACE-1 Alzheimer Inhibitors: Computational & Molecular Docking Studies

M. Awad, Tanta/EG, F. Atlam, Tanta/EG

P011
Ultracold: Rubidium-assisted Electron Capture on Barium(II)

A. Bande, Berlin/DE, A. Molle, Berlin/DE, O. Vendrell, Heidelberg/DE

P012
Discriminating organic isomers by high harmonic generation: A time-dependent configuration interaction singles study

F. Bedurke, Potsdam/DE, T. Klamroth, Potsdam/DE, P. Krause, Berlin/DE, P. Saalfrank, Potsdam/DE

P013
Orbital Optimized REMP: Approaching Chemical Accuracy by Perturbation Theory?

S. Behnle, Tübingen/DE, R. F. Fink, Tübingen/DE

P014
Phase Stability Simulation of Copper Chalkogenide Nanoparticles From First Principles

A. Beqiraj, Potsdam/DE, A. Abouserie, Potsdam/DE, B. Heyne, Potsdam/DE, A. Taubert, Potsdam/DE, A. Wedel, Potsdam/DE, T. Körzdörfer, Potsdam/DE

P015
Resonant Inelastic X-Ray Scattering Spectroscopy of Misfit-Layered Calcium Cobaltite

M. Berg, Berlin/DE, T. Hofmann, Berlin/DE, J. Hein, Berlin/DE, S. Sinha, Berlin/DE, D. Wong, Berlin/DE, K. Fritsch, Berlin/DE, A. Bande, Berlin/DE, K. Habicht, Berlin/DE

P016
Ab Initio Description of Monomolecular Alkane Cracking over H-MFI Zeolite – Dispersion Influence on Intrinsic Enthalpy Barriers

F. Berger, Berlin/DE, M. Rybicki, Berlin/DE, J. Sauer, Berlin/DE

P017
A cluster approach for population weighted VCD spectra

J. Blasius, Bonn/DE, R. Elfgen, Bonn/DE, B. Kirchner, Bonn/DE

P018
Recent Advances in Embedding QM:QM Methods for Molecular Crystals

A. D. Boese, Graz/AT, J. Hoja, Graz/AT, G. A. Dolgonos, Graz/AT, O. A. Loboda, Graz/AT

P019
Excited state dynamics of spin-crossover iron complexes: Joint optimally-tuned long-range corrected density functional and ultrafast absorption study

O. S. Bokareva, Rostock/DE, O. Kühn, Rostock/DE, S. I. Bokarev, Rostock/DE, A. Päpcke, Rostock/DE, S. Lochbrunner, Rostock/DE

P020
DFT study on the thermodynamics and kinetics of a novel five-step one-pot synthesis

S. Bönisch, Erlangen/DE, B. W. Grau, Erlangen/DE, S. B. Tsogoeva, Erlangen/DE, A. Görling, Erlangen/DE

P021
Classical and Quantum Chemical Simulations for the Investigation of Mutational Effects on Enzymes – Halohydrin Dehalogenase G

F. Brandt, Braunschweig/DE, M. Wolter, Braunschweig/DE, A. Schallmey, Braunschweig/DE, C. R. Jacob, Braunschweig/DE

P022
Spin-state Dependence of Exchange-Correlation Holes

J. Brüggemann, Braunschweig/DE, Ch. R. Jacob, Braunschweig/DE

P023
Contrasting Artificial Water Oxidation Catalysts Based on Copper and Iridium

M. Buchhorn, Darmstadt/DE, V. Krewald, Darmstadt/DE

P024
Studying hydrogen bonding in liquid methanol by computing NMR and IR properties from a combination of MD simulations and ab initio calculations

J. Busch, Rostock/DE, J. Neumann, Rostock/DE, D. Paschek, Rostock/DE, R. Ludwig, Rostock/DE

P025
Density-Functional Investigations of the Hydrogenation and Dehydrogenation of Liquid Organic Hydrogen Carriers

M. Büttner, Erlangen/DE, A. Görling, Erlangen/DE

P026
Understanding degradation of PhOLEDs through aggregation of host molecules: computational characterization of 4,4’-bis(carbazol-9-yl)biphenyl (CBP)

R. Cortés Mejía, Karlsruhe/DE, S. Höfener, Karlsruhe/DE, W. Klopper, Karlsruhe/DE

P027
Computational Approach to Spectroscopy

M. Deutsch, Würzburg/DE, B. Engels, Würzburg/DE

P028
Symmetry Classification of Rotational Energy Levels of Four-Atomic Systems

M. Diekmann, Marburg/DE, R. Berger, Marburg/DE

P029
Force Dependent Folding Pathways of a Supramolecular Complex

G. Diezemann, Mainz/DE, K Schäfer, Mainz/DE

P030
Generalization of the MTD Approach for Excitonic Energy Transfer

F. Dinkelbach, Düsseldorf/DE, M. Kleinschmidt, Düsseldorf/DE, C. M. Marian, Düsseldorf/DE

P031
Toward elimination of discrepancies between theory and experiment: Rotational-vibrational spectrum of water in solid noble gas matrices

D. F. Dinu, Innsbruck/AT, M. Podewitz, Innsbruck/AT, H. Grothe, Vienna/AT, K. R. Liedl, Innsbruck/AT, T. Loerting, Innsbruck/AT

P032
On the Synergy of Matrix-Isolation Infrared Spectroscopy and Vibrational Configuration Interaction Computations

D. F. Dinu, Innsbruck/AT, M. Podewitz, Innsbruck/AT, H. Grothe, Vienna/AT, K. R. Liedl, Innsbruck/AT, T. Loerting, Innsbruck/AT

P033
QM/MM Studies on Light-Harvesting Complexes with LC-DFTB

P. M. Dohmen, Karlsruhe/DE, B. M. Bold, Karlsruhe/DE, J. J. Kranz, Karlsruhe/DE, U. Kleinekathöfer, Bremen/DE, M. Elstner, Karlsruhe/DE

P034
Efficient representation of the linear density-density response function

C. Dreßler, Halle (Saale)/DE, D. Sebastiani, Halle (Saale)/DE, A. Scherrer, Halle (Saale)/DE

P035
High-harmonic spectra of graphene nanoribbons

H. Drüeke, Rostock/DE, D. Bauer, Rostock/DE

P036
Microsolvation of a Water Molecule by Bosonic Helium at Ultralow Temperatures

L. Durán Caballero, Bochum/DE, C. Schran, Bochum/DE, F. Brieuc, Bochum/DE, D. Marx, Bochum/DE

P037
The protonation reaction of 4-mercaptopyridine using plasmon-enhanced activation

S. Ehtesabi, Jena/DE, M. Richter, Jena/DE, S. Gräfe, Jena/DE

P038
Finding a compromise between accuracy and computational effort for the calculation of vibrational spectra

R. Elfgen, Bonn/DE, J. Blasius, Bonn/DE, S. Gehrke, Bonn/DE, W. Reckien, Bonn/DE, B. Kirchner, Bonn/DE

P039
Mode-selective chemistry in the reactions of CH4 and CHD3 with hydrogen

R. Ellerbrock, Stanford/US, U. Manthe, Bielefeld/DE

P040
Automation of Constraint Geometry Optimization with Translation Rotation Internal Coordinates

J. Erdmannsdörfer, Würzburg/DE, C. Schärf, Würzburg/DE, B. Engels, Würzburg/DE

P041
Theoretical investigation of the structure factor of imidazolium based ionic liquids and their size dependence on microheterogeneity

L. Esser, Bonn/DE, R. Elfgen, Bonn/DE, R. Macchieraldo, Bonn/DE, B. Kirchner, Bonn/DE

P042
Investigations of pair densities from novel density-functional method based on the adiabatic-connection fluctuation-dissipation theorem

S. Fauser, Erlangen/DE, J. Erhard, Erlangen/DE, A. Görling, Erlangen/DE

P043
Study of a molecular torsion balance in solution

F. Ferraro, Erlangen /DE, A. Heßelmann, Erlangen/DE

P044
A Hierarchical Effective-Mode Approach to Multilevel Vibrational System-Bath Quantum Dynamics at Surfaces

E. W. Fischer, Potsdam/DE, F. Bouakline, Potsdam/DE, P. Saalfrank, Potsdam/DE

P045
Nuclear motion is classical: ammonia inversion and other examples

I. Frank, Hannover/DE

P046
Is the existence of ‘salty clathrate hydrates’ possible? - A Theoretical Approach

S. Fritsch, Rostock/DE, R. Ludwig, Rostock/DE

P047
Surface Chemistry of 2,3-dibromosubstituted norbornadiene/quadricyclane as molecular solar thermal energy storage system on Ni(111)

L. Fromm, Erlangen/DE, A. Görling, Erlangen/DE, U. Bauer, Erlangen/DE, H.-P. Steinrück, Erlangen/DE, C. Papp, Erlangen/DE

P048
Born-Oppenheimer-Molecular-Dynamics for STM-Manipulation of Chlorobenzene on Si(111)-7x7

T. Gaebel, Potsdam/DE, M. Utecht, Potsdam/DE, T. Klamroth, Potsdam/DE

P049
Calculation of signatures of physics beyond the Standard Model with a flexible property toolbox for two-component densities

K. Gaul, Marburg/DE, R. Berger, Marburg/DE

P050
Hydrogen Bond Dynamics of N-Heterocyclic Carbenes

S. Gehrke, Bonn/DE, R. Macchieraldo, Bonn/DE, O. Hollóczki, Bonn/DE, B. Kirchner, Bonn/DE

P051
Reassessing Pauling's Rules

J. George, Louvain-la-Neuve/BE, D. Waroquiers, Louvain-la-Neuve/BE, D. Di Stefano, Louvain-la-Neuve/BE, G.-M. Rignanese, Louvain-la-Neuve/BE, G. Hautier, Louvain-la-Neuve/BE

P052
Electronic Transfer and Localised Excitations in a Non-orthogonal Product Wave Function Approach

S. M. Giesen, Marburg/DE, A.-K. Hansmann, Marburg/DE, R. Berger, Marburg/DE

P053
Electronic g-tensors with DFT: Linear and sublinear scaling implementation and study of the gauge-origin dependence

M. Glasbrenner, Munich/DE, C. Ochsenfeld, Munich/DE

P054
Hydrogen Bonding in Trialkylammonium Based Protic Ionic Liquids Studied by Molecular Dynamics Simulations

B. Golub, Rostock/DE, D. Paschek, Rostock/DE, R. Ludwig, Rostock/DE

P055
Molecular dynamics and absorption spectra computed for the water soluble chlorophyll protein (WSCP)

J. P. Götze, Berlin/DE, O. Lemke, Berlin/DE

P056
Water structure near the surface of Weyl semimetal hydrogen evolution catalysts

J. Gujt, Paderborn/DE, T. D. Kühne, Paderborn/DE

P057
Photochemistry of DEACM uncaging: A mechanistic study

C. Hamerla, Frankfurt (Main)/DE, J. von Cosel, Frankfurt (Main)/DE, K. Falahati, Frankfurt (Main)/DE, M. S. Niraghatam, Frankfurt (Main)/DE, I. Burghardt, Frankfurt (Main)/DE

P058
The influence of fluorination on the vibronic spectra of pentacene

A.-K. Hansmann, Marburg/DE, F. Höse, Tübingen/DE, T. Geiger, Tübingen/DE, T. Breuer, Marburg/DE, H. F. Bettinger, Tübingen/DE, G. Witte, Marburg/DE, R. Berger, Marburg/DE

P059
Automatic selection for the active space in resonant inelastic X-ray scattering theoretical simulation

W. M. I. Hassan, Jeddah/SA, S. G. Aziz, Jeddah/SA, B. H. Allehyani, Jeddah/SA, R. H. Hilal, Cairo/EG

P060
Grid based TDCIS for helium in chiral environments

M. Heger, Kassel/DE, C. P. Koch, Kassel/DE, D. M. Reich, Kassel/DE

P061
Exciton Diffusion in Conjugated Polymers: Mixed Quantum-Classical Approaches

R. Hegger, Frankfurt (Main)/DE, R. Binder, Frankfurt (Main)/DE, R. Liang, Stanford/US, S. J. Cotton, Berkeley/US, W. H. Miller, Berkeley/US, I. Burghardt, Frankfurt (Main)/DE

P062
The hitchhiker’s guide to laser fields in surface hopping simulations: navigating the depths of ad hoc approximations

M. Heindl, Vienna/AT, L. González, Vienna/AT

P063
Including nuclear quantum effects in the description of reaction rates and optical spectra

E. R. Heller, Zürich/CH, J. O. Richardson, Zürich/CH

P064
Exploring the Effects of Quantum Decoherence on the Excited-State Dynamics of Thiophen-Based Systems

E. R. Heller, Zürich/CH, J.-O. Joswig, Dresden/DE, G. Seifert, Dresden/DE

P065
Efficient and accurate DFTB calculations

A. Henao, Paderborn/DE, T. D. Kühne, Paderborn/DE

P066
Study of lithium transport in LIPON as a function of POuN4-u structural units

P. Henkel, Gießen/DE, D. Mollenhauer, Gießen/DE

P067
Development of a Neural Network Potential for Metal-Organic Frameworks

M. Herbold, Göttingen/DE, J. Behler, Göttingen/DE

P069
Resolution-of-the-identity approximation for complex scaled basis functions

M. Hernández Vera, Munich/DE, T.-C. Jagau, Munich/DE

P070
Intermolecular interaction energies from fourth order many-body perturbation theory. Impact of individual electron correlation contributions

A. Heßelmann, Erlangen/DE

P071
Improved Benchmark Values for Molecular Crystals by Accounting for Thermal Expansion

J. Hoja, Graz/AT, G. A. Dolgonos, Graz/AT, A. D. Boese, Graz/AT

P072
Modelling interactions of plastic nanoparticles with biomolecules

O. Holloczki, Bonn/DE

P073
Including pressure-induced solute polarization effects in nonpolarizable force fields: Aqueous TMAO solutions

C. Hölzl, Bochum/DE, P. Kibies, Dortmund/DE, S. Imoto, Bochum/DE, R. Frach, Dortmund/DE, S. Suladze, Dortmund/DE, R. Winter, Dortmund/DE, D. Marx, Bochum/DE, D. Horinek, Regensburg/DE, S. M. Kast, Dortmund/DE

P074
Towards a diabatic potential model for the treatment photodissociation of phenyl iodide including spin-orbit effects

H. Hoppe, Bielefeld/DE, W. Eisfeld, Bielefeld/DE

P075
Theoretical computation of mixed IR/VIS nonlinear spectroscopic signals

M. Horz, Frankfurt (Main)/DE, J. von Cosel, Frankfurt (Main)/DE, D. Egorova, Frankfurt (Main)/DE, I. Burghardt, Frankfurt (Main)/DE

P076
Quantum chemical investigation of VH2 and V2H2

O. Hübner, Heidelberg/DE, H.-J. Himmel, Heidelberg/DE

P077
Analysing multi-component systems from clusters

J. Ingenmey, Bonn/DE, G. Marchelli, Bonn/DE, J. Blasius, Bonn/DE, B. Kirchner, Bonn/DE

P078
Uncertainty Quantification in Theoretical Spectroscopy

C. R. Jacob, Braunschweig/DE, T. G. Bergmann, Braunschweig/DE

P079
Supramolecular Chirality and Vibrational Circular Dichroism based on Molecular Dynamics and Nuclear Velocity Perturbation Theory

S. Jähnigen, Paris/FR, D. Sebastiani, Halle (Saale)/DE, R. Vuilleumier, Paris/FR

P080
High harmonic generation in graphene-like systems

C. Jürß, Rostock/DE, D. Bauer, Rostock/DE

P081
Putting accurate entropy estimators to the test

D. Kaiser, Würzburg/DE, B. Engels, Würzburg/DE

P082
Hierarchical stochastic Schrödinger equations for the calculation of linear and non-linear optical spectra of molecular aggregates

Y. Ke, Freiburg (i. Br.)/DE, Y. Zhao, Xiamen/CN

P083
Active Space Selection based on 1st order perturbation Theory (ASS1ST)

A. Khedkar, Bochum/DE, M. Roemelt, Bochum/DE

P084
A model for pH-induced non-photochemical quenching activation in fusion protein LHCII-SR

D. Khokhlov, Moscow/RU, A. Belov, Moscow/RU

P085
Efficient simulations of X-ray absorption spectra: PSIXAS – an open source PSI4 plugin

T. Klamroth, Potsdam/DE, C Ehlert, Waterloo/CA

P086
Electronic Structure Theory for the whole Periodic Table of the Elements

S. Knecht, Zürich/CH

P087
Spin-flip dynamics in transition metal complexes triggered by soft X-ray light

V. Kochetov, Rostock/DE, S. I. Bokarev, Rostock/DE

P088
Calculations of electron ionization mass spectra with semi-empirical GFNn-xTB methods

J. Koopman, Bonn/DE, S. Grimme, Bonn/DE

P089
Molecular dynamics Simulations of the Co3O4 (001)/Water Interface

T. Kox, Essen/DE, S. Kenmoe, Essen/DE, E. Spohr, Essen/DE

P090
Orbital entanglement analysis of magnetically coupled transition metal complexes

V. Krewald, Darmstadt/DE, C. J. Stein, Berkeley/US, D. A. Pantazis, Mülheim /Ruhr)/DE

P091
Design and synthesis of mechanosensitive chromophores

M. Krupička, Prague/CZ

P092
Deciphering the Reaction Mechanism of the Self-cleavage Catalysis of Hairpin Ribozyme using QM/MM Metadynamics Simulations

N. Kumar, Bochum/DE, D. Marx, Bochum/DE

P093
Approximate Quadratic Terms in Multireference Correlation Methods

M. H. Lechner, Mülheim (Ruhr)/DE, K. Sivalingam, Mülheim (Ruhr)/DE, R. Izsák, Mülheim (Ruhr)/DE, F. Neese, Mülheim (Ruhr)/DE

P094
Molecular Dynamics Simulations Mixtures of Glycerol with DMSO: Hydrogen Bonds, Structure and Dynamics

P. Lehmann, Rostock/DE, B. Golub, Rostock/DE, D. Paschek, Rostock/DE, R. Ludwig, Rostock/DE

P095
Fragment-Based Restricted-Active-Space Configuration Interaction with Second-order Correction Embedding for Periodic Hartree-Fock Wave Function

H.-H. Lin, Dresden/DE, D. Usvyat, Berlin/DE, L. Maschio, Turino/IT, T. Heine, Dresden/DE

P096
A Theoretical Study of Gas Hydrates

T. Lorenz, Dresden/DE, I. A. Baburin, Dresden/DE, A. Jäger, Dresden/DE, C. Breitkopf, Dresden/DE

P097
Application of periodic energy decomposition analysis to metallic systems

J.-N. Luy, Marburg/DE, B. P. Klein, Marburg/DE, J. M. Gottfried, Marburg/DE, R. Tonner, Marburg/DE

P098
DFT Study of Ga-rich Mixtures as Supported Liquid Metal Catalysts

S. Maisel, Erlangen/DE, A. Görling, Erlangen/DE

P099
QM/MM Molecular Dynamics Simulations of the FMO light-Harvesting Complex using the TD-LC-DFTB Approach

S. Maity, Bremen/DE, B. M. Bold, Karlsruhe/DE, J. D. Prajapati, Bremen/DE, M. Elstner, Karlsruhe/DE, U. Kleinekathöfer, Bremen/DE

P101
Activity coefficients of binary mixtures via Quantum Cluster approach

G. Marchelli, Bonn/DE, J. Ingenmey, Bonn/DE, J. Blasius, Bonn/DE, B. Kirchner, Bonn/DE

P102
Construction of reaction networks using the ab-initio nanoreactor: Application to combustion using a kinetic model

J. Meisner, Stanford/US, X. Zhu, Stanford/US, T. J. Martínez, Stanford/US

P103
From Structural Fluctuations to Vibrational Signatures of Water at α-Al2O3(0001) Surface: Insights from Ab Initio Molecular Dynamics

G. Melani, Potsdam/DE, Y. N. Nagata, Mainz/DE, R. K. C. Campen, Berlin/DE, P. S. Saalfrank, Potsdam/DE

P104
Thermodynamic and kinetic properties of novel alkanolamines for CO2 sequestration from molecular dynamics simulations

S. M. Melnikov, Magdeburg/DE, M. Stein, Magdeburg/DE

P105
Surface hopping within multi-scale approaches

M. Menger, Groningen/NL, S. Faraji, Groningen/NL

P106
Generation of hetero-organic-organic semiconductor interface structures and the simulation of exciton and charge carrier movement.

B. Michels, Würzburg/DE, S. Wirsing, Würzburg/DE, D. Kaiser, Würzburg/DE, B. Engels, Würzburg/DE

P107
The Photoelectron Wave Functions consistent with the Dyson Orbital Formalism

T. Möhle, Rostock/DE, S. I. Bokarev, Rostock/DE

P108
Photoionization of Helium in a chiral environment: Electron dynamics and correlation effects

M. Mondelo-Martell, Kassel/DE, C. P. Koch, Kassel/DE, D. M. Reich, Kassel/DE

P109
Ab initio Studies of Large-amplitude Jahn-Teller Effects in VF4 and NbF4

K. R. Nandipati, Munich/DE, W. Domcke, Munich/DE, O. A. Vasilyev, Ivanovo/RU, I. S. Navarkin, Ivanovo/RU, V. G. Solomonik, Ivanovo/RU

P110
Fast and Efficient Calculation of Redox Potentials with GFNn-xTB

H. Neugebauer, Bonn/DE, F. Bohle, Bonn/DE, M. Bursch , Bonn/DE, S. Grimme, Bonn/DE

P111
Hydrogen Bond Dynamics in Ionic Liquids: A Molecular Dynamics Simulation Study

J. Neumann, Rostock/DE, D. Paschek, Rostock/DE, R. Ludwig, Rostock/DE

P112
Aqueous Urea Solutions: Structure, Dynamics, and Spectroscopy at 1 bar and 10 kbar

J. Noetzel, Bochum/DE, S. Imoto, Kanagawa/JP, H. Forbert, Bochum/DE, D. Marx, Bochum/DE

P113
Water on rutile (110): A 5 dimensional wave packet dynamics study of photocatalysis

J. Oest, Oldenburg/DE, T. Klüner, Oldenburg/DE

P114
Ab-initio Modelling of the Vibrational Sum Frequency Generation Spectrum of the Air-water Interface

D. Ojha, Paderborn/DE, T. D. Kühne, Paderborn/DE

P115
QMMM investigation of photo-biological activity of Embelin

M. R. Opata, Heidelberg/DE, A. Dreuw, Heidelberg/DE

P116
Electron Transfer Pathways and Thermal Fluctuation Effects on Charge Separated States in (6-4)-Photolyase

M. Oßwald, Berlin/DE, B. P. Fingerhut, Berlin/DE

P117
From slab to cluster models: Elucidating the atomic structure of cobalt oxide surfaces using vibrational spectroscopy

J. Paier, Berlin/DE, X. Li, Berlin/DE, E. D. Larsson, Lund/SE, V. Veryazov, Lund/SE

P118
Complex-Valued CC2 Method for Electronic Resonances

G. P. Paran, Munich/DE, T.-C. Jagau, Munich/DE

P119
Mechanism of lithium cation hopping between tetrahedral thiophene cages

P. Partovi-Azar, Halle (Saale)/DE, D. Sebastiani, Halle (Saale)/DE

P120
Free Energies of Perfluoroalkanes and other Molecules from Thermodynamic Integration

C. Peschel, Halle (Saale)/DE, C. Kirsch, Halle (Saale)/DE, T. Kunze, Halle (Saale)/DE, M. Brehm, Halle (Saale)/DE, D. Sebastiani, Halle (Saale)/DE

P121
Photodesorption of H2O on Ideal Anatase-TiO2(101) - A Combined Quantum Chemical and Quantum Dynamical Study

T. Petersen, Oldenburg/DE, T. Klüner, Oldenburg/DE

P122
Quantum Chemical Microsolvation by Automated Solvent Placement

M. Podewitz, Innsbruck/AT, M. Steiner, Innsbruck/AT, M. Schauperl, San Diego/US, K. R. Liedl, Innsbruck/AT

P123
Mechanism of Olefin Metathesis with a Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst

M. Podewitz, Innsbruck/AT, K. R. Liedl, Innsbruck/AT, M. R. Buchmeiser, Stuttgart/DE

P124
Vibronic Coupling Models for Oligothiophene H-Aggregates: A Quantum-Dynamical Investigation using the ML-MCTDH Method

W. Popp, Frankfurt (Main)/DE, M. Polkehn, Frankfurt (Main)/DE, R. Binder, Frankfurt (Main)/DE, I. Burghardt, Frankfurt (Main)/DE

P125
Theoretical investigations on the structures of Al6SnS6, CuBTe2 and Cr22VC6.

O. Potzel, Ulm/DE, G. Taubmann, Ulm/DE

P126
Quantum Dynamical Simulation of Intramolecular Singlet Fission in Covalently Coupled Pentacene Dimers

S. Rajagopala Reddy, Freiburg/DE, P. B Coto, Oviedo/ES, M. Thoss, Freiburg/DE

P127
Theoretical studies of the spinstates of 2x2 Fe grid complexes

A. Römer, Göttingen/DE, R. Mata, Göttingen/DE

P128
Development of a Force Field for Cellulose in Aqueous 1-Ethyl-3-methylimidazolium Acetate

E. Roos, Halle (Saale)/DE, D. Sebastiani, Halle (Saale)/DE, M. Brehm, Halle (Saale)/DE

P129
Ultrafast dissociation of vinyl bromide after passage through a conical intersection: an experimental and theoretical study

F. Rott, Munich/DE, T. Schnappinger, Munich/DE, M. Reduzzi, Barcelona/ES, S. R. Leone, Berkeley/US, R. de Vivie-Riedle, Munich/DE

P130
COSMO-PNO-RI-CC2: A low-scaling approach to solvent effects on excitation energies

M. Rueckert, Bochum/DE, C. Haettig, Bochum/DE

P131
Anisotropic dielectric tensor of nanoconfined water in graphene slit pores

S. Ruiz-Barragan, Bochum/DE, D. Muñoz-Santiburcio, Donosti/ES, D. Marx, Bochum/DE

P132
Structural Dynamics of Electron Donor-Acceptor Complexes: Ultrafast Spectroscopy and Mixed Quantum Classical Simulations

C. Rumble, Geneva/CH, E. Vauthey, Geneva/CH

P133
Quantum Chemical Investigation of Photochemical N2 Splitting

S. Rupp, Darmstadt/DE, F. Plasser, Loughborough/GB, V. Krewald, Darmstadt/DE

P134
Analysis of excited electronic states at many nuclear geometries

M. Sapunar, Zagreb/HR, T. Piteša, Zagreb/HR, D. Davidović, Zagreb/HR, N. Došlić, Zagreb/HR

P135
Electron-nuclei dynamics of molecules in the second quantization representation

S. Sasmal, Heidelberg/DE, O. Vendrell, Heidelberg/DE

P136
Implementation of QM/MM and Three-layer Methods

S. Sauer, Würzburg/DE, B. Engels, Würzburg/DE

P137
Charge-Rearrangement-Enhanced X-ray Ionization of Regioisomers in the Soft X-Ray Regime

J. M. Schäfer, Hamburg/DE, L. Inhester, Hamburg/DE, S.-K. Son, Hamburg/DE, R. Santra, Hamburg/DE

P138
Gasphase kinetics of the OH + alkyl silane reaction

R. Schäffer, Essen/DE, H. Somnitz, Essen/DE

P139
Understanding Hydrogen Bonding Deep in Supercritical Water as “seen” by THz Spectroscopy

P. Schienbein, Bochum/DE, D. Marx, Bochum/DE

P140
Theoretical Investigations on Boron‐Based Diradicals

P. Schmid, Würzburg/DE, E. Welz, Würzburg/DE, J. Klopf, Würzburg/DE, N. B. Schröder, Würzburg/DE, B. Engels, Würzburg/DE, V. Engel, Würzburg/DE

P141
Machine Learning for Potential Energy Surface Construction: More out of the same?

G. Schmitz, Aarhus/DK, O. Christiansen, Aarhus/DK

P142
Excited States of Microsolvated Systems Utilizing Various Embedding Schemes within Subsystem TDDFT

L. Scholz, Münster/DE, J. Neugebauer, Münster/DE

P143
High-level theoretical ro-vibrational spectroscopy of hydrogen cyanide

B. Schröder, Göttingen/DE, M. Rybarczyk, Göttingen/DE, P. Sebald, Göttingen/DE

P144
Variational ro-vibrational calculations for linear tetra atomic molecules using Watsons isomorphic Hamiltonian. I. The C8v4 program

B. Schröder, Göttingen/DE

P145
Variational ro-vibrational calculations for linear tetra atomic molecules using Watsons isomorphic Hamiltonian. II. The B11244 story retold

B. Schröder, Göttingen/DE, P. Sebald, Göttingen/DE

P146
Targeting optical properties of large molecules.Optimisation of the DFT/MRCI code

T. Schulz, Düsseldorf/DE, M. Kleinschmidt, Düsseldorf/DE, C. M. Marian, Düsseldorf/DE

P147
Fermi Resonances in Molecular Vibrations: Detection and Proper Implementation within the Framework of Second Order Vibrational Perturbation Theory

P. Sebald, Göttingen/DE

P148
Treatment of dissipative quantum dynamics of an excitonic dimer under the influence of Herzberg-Teller coupling with "Hierarchical Equations of Motion" (HEOM)

J. Seibt, Rostock/DE, T. Mančal, Prague/CZ, O. Kühn, Rostock/DE

P149
Attosecond Streaking in Dielectrics

L. Seiffert, Rostock/DE, L. Poletto, Rome/IT, F. Frassetto, Rome/IT, I. Halfpap, Berlin/DE, V. Mondes, Berlin/DE, C. Graf, Berlin/DE, E. Rühl, Berlin/DE, F. Krausz, Garching/DE, M. Nisoli, Milan/IT, T. Fennel, Rostock/DE, Q. Liu, Garching/DE, S. Zherebtsov, Garching/DE, A. Trabattoni, Hamburg/DE, P. Rupp, Garching/DE, M. C. Castrovilli, Rome/IT, M. Galli, Milan/IT, F. Süßmann, Garching/DE, K. Wintersperger, Garching/DE, J. Stierle, Garching/DE, F. Calegari, Hamburg/DE, G. Sansone, Milan/IT, M. F. Kling, Garching/DE

P150
Stochastic wave packet approach to nonadiabatic scattering of molecules from metals

T. Serwatka, Berlin/DE, J. C. Tremblay, Metz/FR

P151
Molecular Potential Energy Surfaces UsingHigh-Dimensional Neural Network Potentials

D. Shanavas Rasheeda, Göttingen/DE, J. Behler, Göttingen/DE

P152
EPR Probe Molecules in Water: Protonation State Dependent Local Solvent from Ab Initio Molecular Dynamics

B. Sharma, Bochum/DE, D. Marx, Bochum/DE

P153
Accurate Description of Dispersion Interactions for the Adsorption of Alkanes on Pt(111)

C. Sheldon, Berlin/DE, J. Paier, Berlin/DE, J. Sauer, Berlin/DE

P154
Benchmark and performance of LC-TD-DFTB on light-harvesting complexes

M. Sokolov, Karlsruhe/DE, B. M. Bold, Karlsruhe/DE, P. M. Dohmen, Karlsruhe/DE, S. Maity, Bremen/DE, S. Höfener, Karlsruhe/DE, J. J. Kranz, Karlsruhe/DE, U. Kleinekathöfer, Bremen/DE, M. Elstner, Karlsruhe/DE

P155
Quantum Cluster Growth: An Explicit Approach towards Solvation Free Energies

S. Spicher, Bonn/DE, S. Grimme, Bonn/DE

P156
Shapes (of) Matter

M. Springborg, Saarbrücken/DE

P157
Spectroscopic Properties of Molecules in Non-Equilibrium Geometries

T. Stauch, Bremen/DE

P158
Localized Defect States in Double Perovskite Quantum Dots

T. Steenbock, Hamburg/DE, G. Bester, Hamburg/DE

P159
Accurate Lattice Energies of Molecular Crystals from Periodic DFT Calculations with Atom-Centred Gaussian Basis Functions

M. Stein, Magdeburg/DE, M. Heimsaat, Magdeburg/DE, H. K. Buchholz, Magdeburg/DE

P160
Analytic electric and magnetic response properties for the domain-based local pair natural orbital MP2 method (DLPNO-MP2)

G. L. Stoychev, Mülheim (Ruhr)/DE, A. A. Auer, Mülheim (Ruhr)/DE, F. Neese, Mülheim (Ruhr)/DE

P161
Triphenylmethane and all-meta tert-butyl triphenylmethane dimers:  Observation of an unusual C-H ⋯ H-C distance in the gas phase driven by dispersion interaction

P. H. Strebert, Kaiserslautern/DE, D. Maué, Kaiserslautern/DE, D. Bernhard, Kaiserslautern/DE, S. Rösel, Gießen/DE, P. R. Schreiner, Gießen/DE, M. Gerhards, Kaiserslautern/DE

P162
Novel double decker π-π stacking intermediate observed in C60:anthracene transfer reactions

R. A. Talmazan, Innsbruck/AT, M. Podewitz, Innsbruck/AT, K. R. Liedl, Innsbruck/AT, B. Kräutler, Innsbruck/AT

P163
Modelling of the Stabilization of Emulsions by Fluorescein Dimers.

G. Taubmann, Ulm/DE, O. Potzel, Ulm/DE, S. Sihler, Ulm/DE, U. Ziener, Ulm/DE

P164
Water Oxidation on WO3(001) – An Embedded Cluster Study

T. Teusch, Oldenburg/DE, T. Klüner, Oldenburg/DE

P165
B4C3: A two-dimensional semiconducting boron carbides

X. Tian, Taiyuan/CN, X. Xuan, Nanjing/CN, Y. Meng, Yulin/CN, Y. Mu, Taiyuan/CN, H. Lu, Taiyuan/CN, Z. Zhang, Nanjing/CN, S. Li, Taiyuan/CN

P166
BOMD simulation of time dependent ionic yields of PAHs in XUV-IR pump-probe spectroscopy

D. Tikhonov, Hamburg/DE, P. Chopra, Hamburg/DE, A. Steber, Hamburg/DE, B. Manschwetus, Hamburg/DE, M. Schnell, Hamburg/DE

P167
Automated exploration of reaction networks in surface chemistry-driven processes by density functional theory

R. Tonner, Marburg/DE, F. Pieck, Marburg/DE

P168
Sub-picosecond phonon-induced energy transfer in weakly coupled gas-surface systems: the scattering of CO on MgO(001)

K. Töpfer, Berlin/DE, G. Füchsel, Berlin/DE, J. C. Tremblay, Metz/FR

P169
Ab-initio many-body theory for charged and neutral excitations: Trion fine structure splitting in Transition Metal Dichalcogenides

A. Torche, Hamburg/DE, G. Bester, Hamburg/DE

P170
Towards the accurate prediction of EPR parameters by wave function based methods

V. A. Tran, Mülheim (Ruhr)/DE, F. Neese, Mülheim (Ruhr)/DE

P171
Numerical challenges in quantum chemistry of heavy elements: Analysis of problems and technical improvements

R. Treß, Bochum/DE, Y. J. Franzke, Karlsruhe/DE, F. Weigend, Karlsruhe/DE

P172
Analysis of nuclear wave packet dynamics reflected in time-resolved near-edge X-ray absorption fine structure

S. Tsuru, Kgs. Lyngby/DK, M. L. Vidal, Kgs. Lyngby/DK, M. Pápai, Kgs. Lyngby/DK, A. I. Krylov, Los Angeles/US, K. B. Møller, Kgs. Lyngby/DK, S. Coriani, Kgs. Lyngby/DK

P173
Phase-of-the-Phase technique as a tool to exclude the laser-incoherent part from a spectrum

V. Tulsky, Rostock/DE, D. Bauer, Rostock/DE

P174
Implementation of nuclear gradients and the non-adiabatic coupling vectors with the SA-DMRGSCF method.

M. Ugandi, Bochum/DE, M. Rosmelt, Bochum/DE

P175
Modification of decay mechanisms in molecules through optical cavity modes

I. S. Ulusoy, Heidelberg/DE, J. A. Gomez, Heidelberg/DE, O. Vendrell, Heidelberg/DE

P176
Atomistic Studies of Protein Inhibition Mechanisms in Human 20S Proteasome

J. Uranga, Göttingen/DE, R. A. Mata, Göttingen/DE

P177
Quantum-Chemical Characterisation of a Platinum-Nitrene Complex

H. Verplancke, Frankfurt (Main)/DE, M. Diefenbach, Frankfurt (Main)/DE, D. Delony, Göttingen/DE, J. Sun, Göttingen/DE, J. Abbenseth, Göttingen/DE, B. De Bruin, Amsterdam/NL, S. Schneider, Göttingen/DE, M. C. Holthausen, Frankfurt (Main)/DE

P178
2D versus 3D Decay Dynamics in Transition Metal Dichalcogenides

T. Völzer, Rostock/DE, F. Fennel, Rostock/DE, S. Lochbrunner, Rostock/DE

P179
Investigations on the inhibition of rhodesain

W. Waigel, Würzburg/DE, A. Geis, Würzburg/DE, B. Engels, Würzburg/DE

P180
Nano-scale (QM/MM) Photodynamics with COBRAMM 2.0

O. Weingart, Düsseldorf/DE, A. Nenov, Bologna/IT, P. Altoe, Bologna/IT, M. Bonfanti, Bologna/IT, I. Rivalta, Lyon/FR, J. Segarra-Marti, London/GB, I. Dokukina, Düsseldorf/DE, M. Garavelli, Bologna/IT

P181
Investigations of free energy surfaces of stereoselctive aldol reactions

M. Weiß, Halle (Saale)/DE, D. Sebastiani , Halle (Saale)/DE, M. Brehm, Halle (Saale)/DE

P182
Machine Learning Photoinduced Dynamics: Ab-initio Accuracy on Nanosecond Time Scales

J. Westermayr, Vienna/AT, M. Gastegger, Berlin/DE, M. F. S. J. Menger, Groningen/NL, S. Mai, Vienna/AT, L. González, Vienna/AT, P. Marquetand, Vienna/AT

P183
Assessing novel electrolyte systems from clusters

B. Weyers, Bonn/DE, P. Zaby, Bonn/DE, J. Ingenmey, Bonn/DE, B. Kirchner, Bonn/DE

P184
Investigations on the Photoproduct Tuning in Phytochrome-like Photoreceptor Proteins via Quantum Chemical Calculations

C. Wiebeler, Paderborn/DE, A. G. Rao, Jerusalem/IL, I. Schapiro, Jerusalem/IL

P185
Big bang in model: expansion of a Bose-Einstein-Condensate in a noisy potential

C. Witzorky, Potsdam/DE

P186
Vibrational Exciton Models for Biomolecules from Quantum Chemistry

M. Wolter, Braunschweig/DE, A. Vorpahl, Braunschweig/DE, K. Focke, Braunschweig/DE, C. R. Jacob, Braunschweig/DE

P187
Local Reactivity Parameters Provide New Mechanistic Insight Into the 1,4-Michael-Addition: Discrimination of Esters From Ketones and Aldehydes Along the Intrinsic Reaction Path

D. Wondrousch, Leipzig/DE, G. Schüürmann, Leipzig/DE

P188
An efficient pseudo-spectral method for the description of atomic electronic wave functions -Application to the hydrogen atom in a uniform magnetic field

C. Woywod, Garching/DE, S. Roy, Muenchen/DE, K. Maiti, Garching/DE, K. Ruud, Tromso/NO

P189
Structures and Electronic Properties of TimSin (m = 1~2, n = 14~20) Clusters: a Combined ab initio and Photoelectron Spectroscopy Study

X. Wu, Saarbrücken/DE, B. Issendorff , Freiburg/DE, L. Ma, Tianjin/CN, J. Zhao, Dalian/CN, M. Springborg, Saarbrücken/DE

P190
Zero-field splitting and magnetic anisotropy in Ni-complexes

T. Yadav, Karlsruhe/DE, T. Bodenstein, Oslo/NO, K. Fink, Karlsruhe/DE

P191
Creating and detecting dynamically chiral molecules

E. Zak, Hamburg/DE, A. Yachmenev, Hamburg/DE, J. Küpper, Hamburg/DE

P192
Regioselective B12-Catalyzed Aromatic Dehalogenation Predicted by Density Functional Theory

S. Zhang, Leipzig/DE, G. Schüürmann, Leipzig/DE

P193
Excitonic Wave Function Reconstruction from Near-Field Spectra Using Machine Learning Techniques

F. Zheng, Dresden/DE, X. Gao, Dresden/DE, A. Eisfeld, Dresden/DE

P194
Copernicium: the third liquid element and more a noble than a metal

J.-M. Mewes, Bonn/DE, O. Smits, Auckland/NZ, G. Kresse, Wien/AT, P. Schwerdtfeger, Auckland/NZ

P196
Relation between Topology and Electronic Structure in 2D Polymers

M. Springer, Leipzig/DE, A. Kuc, Leipzig/DE, T. Heine, Leipzig/DE