Poster session
Id First name Last name Title
23 Jan Patrick Unsleber Chemoton 2.0: Automated Exploration of Reaction Networks
26 Patrick Melix Investigation of CO2 Orientational Dynamics through Simulated NMR Line Shapes
27 Thomas Weymuth Resonance Effects in the Raman Optical Activity Spectrum of [Rh(en)3]3+
28 Anna Hehn Toward absorption and fluorescence spectroscopy for large-scale applications
29 Ruocheng Han Fast prediction of correlation energies for Møller–Plesset perturbation theory: atomic contribution model and machine learning
30 Irmgard Frank Deterministic quantum mechanics: Simulation of chemical reactions
31 Steffen Wolf Coarse-graining all-atom molecular dynamics into free energies and friction profiles: accessing dynamics of the multisecond time scale
32 Pouya Partovi-Azar Optimized effective potentials for density functional theory studies of excited-state properties
33 Benjamin Stickler Enantiomer superpositions from matter-wave interference of chiral molecules
34 Jorge Luis Gálvez Vallejo The road to exascale quantum chemistry
37 GOLOKESH SANTRA Going Beyond the PT2 Correlation for DSD Double Hybrids: Direct Random-Phase Approximation and Scaled MP3 Corrections
38 Ansgar Pausch From Orange to Blue to Green: How to Influence the Color of an Aromatic Compound Using Strong Magnetic Fields
41 Sebastian Reiter Atomistic characterization of the tuning mechanisms for chlorophyll excitation energies in photosystem 1
43 Lea Ibele Diabolical limits of ab initio multiple spawning – nonadiabatic dynamics near conical intersections
44 Himangshu Pratim Bhattacharyya Roadmap for Designing the Strategy to Mimic the Experimental Turnover Numbers: A Case Study to Artificial Water Splitting Reaction
45 Jon Uranga The modulation of substrate binding and catalysis through electrostatics in acetoacetate decarboxylase
48 Anton Römer Theoretical studies of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes
49 Konstantin Gaul Probing Dark Matter and Special Relativity with Chiral Molecules
50 haobam kisan Computational Investigation of the noncovalent interactions in ditopic receptor host and its complex formation with a benzene metabolite resorcinol molecule
52 Dorra Khiri Detailed kinetic study of hydrogen abstraction reactions of PAHs by H atoms
54 Melanie Carolin Witteler Towards Unraveling Reaction Mechanisms in On-Surface Chemistry
55 Matthias Stein Accurate Receptor-Ligand Binding Free Energies from QM Conformational Chemical Space Sampling
58 Denis Tikhonov Large amplitude motions tunneling splittings made easy
59 Andreas Hansen „The accurate and robust „“high-speed““ composite DFT method r2SCAN-3c: comprehensive benchmarking including the newly compiled ROST61 open-shell organometallic reactions test set“
61 Lorenz Dettmann Coarse-grained molecular dynamics simulations of nanoplastics interacting with a hydrophobic environment in aqueous solution
66 Philipp Dohmen Charge and Exciton Transfer Simulations driven by Machine Learned Models
67 Felix Brandt Point Charge Variation Analysis (PCVA) – A Simple and Reliable Approach for QM Region Construction in QM/MM Calculations
68 Thomas Schaupp New densities and flux densities derived from momentum expectation values
70 Xiang Yuan Assessing MP2 frozen natural orbitals for relativistic electronic structure
71 Andre Severo Pereira Gomes Determining core electron binding and excitation energies with four-component based EOM-CCSD approaches
72 Fabian Langkabel Visualisation of electron dynamics – Jellyfish a new program suit able to perform and analyze TDCI calculations
74 Xaiza Aniban Dispersion forces in chirality recognition – a density functional and wave function theory study of diols
75 Dejan Gemeri Density functional dependence of the level alignment in DSSC
76 Ephrath Solel Moroshko Dispersion vs. Steric Hindrance: Reinvestigating Classic Steric Factors
77 Wenlan Liu Approaching ab initio accuracy for excitation energy of huge aggregated system
78 Sebastian Pios Generation of hydrated electrons with visible light
79 Tobias Henkes Exchange-correlation functionals with balanced description of weak and strong correlation
80 Dr. Andreas Achazi Development of Equidistant Energy Level Potential Energy Surface Data Sampling for Efficient Neural Network Potential Training
81 Benjamin Schröder „Incremental vibrational configuration interaction theory
82 Dilara Farkhutdinova New approach for modelling two-photon absorption spectra of photoactive proteins
83 Sebastian Mai Insights into Jahn-Teller Effects and Spectroscopy of Manganese-Oxo Cubane Water Oxidation Catalysts
84 Jan Hempelmann How Projected Force Constants Help Revealing the Nature of Chemical Bonding in Functional Chalcogenides
85 Peter Mueller Crystal Orbital Bond Index for the Calculation of Covalent Bond Orders in Solid-State Materials
86 Hayley Weir Understanding the photochemsitry of cis-stilbene with ab initio multiple spawning nonadiabatic dynamics simulations
87 Talmazan Radu Alexandru Homogeneous catalysis under confinement: A QM & MM expedition to the core of a calixarene nanoreactor
88 Lanna Lucchetti Theoretical Analysis of the Oxygen Reduction Reaction by a 2-electron Mechanism on Ceria Surfaces
90 Moritz Heindl Veni, vidi, modifici: Investigating and adapting the excited state dynamics of a ruthenium photosensitizer
91 Francesco Di Maiolo Quantum Molecular Dynamics in Out of Equilibrium Environments: Redfield-Smoluchowski and Hydrodynamic Approaches
94 Saeed Amirjalayer On-the-fly Training of an atomistic potential for flexible and mechanically interlocked molecules
98 Jingjing SHAO Electronic and Transport Properties of Fluorinated Graphene Materials
99 Mariana Kozłowska Modulation of photoresponsive properties of thin films by designed assembly in metal-organic frameworks
104 Igor Rončević Modelling Self-Assembled Monolayers of Triptycene-Based Systems
106 Jan Philipp Götze Exploring spectra and energy flow in chlorophyll proteins using the new gmx2qmmm package
107 Eva von Domaros Nuclear Quantum Effects in Electronic Structure Calculations
108 David Mendive-Tapia Regularizing the MCTDH equations of motion on-the-fly
109 Fabian Glaab Charge transfer in symmetrically bridged mixed-valence compounds: relaxation dynamics and transient absorption spectroscopy
111 Milica Feldt Spin-Gaps and Reaction Mechanisms of Non-Heme Iron-Oxo Complexes
113 Jonas Feldt Subsampling Quantum Monte Carlo Simulations
117 Andres Henao On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.
123 Leonard Reuter Probability density analysis: a real space valence bond theory
124 Bartosz Błasiak Towards Modelling Condensed Phase Phenomena with General Effective Fragments
126 Fulu Zheng Nonradiative energy relaxation in 1D molecular wire surfactants modulated by the conformation and length of the system
128 Jasmin Süß Exciton-exciton annihilation in a molecular trimer: wave packet dynamics and 2D spectroscopy
129 Simon Blaschke Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient correlated computations for large molecules in strong magnetic fields
130 Christoph Plett Quantum Cluster Growth: An automated quantum mechanical description of explicit solvation
131 laura grazioli Unitary Coupled Cluster theory in finite magnetic fields as a solution to complex energies
132 Lukáš Tomaník Computational Insight to Photoelectron Spectroscopy as a Site-Selective Probe of Glucose Acid–Base Chemistry
133 Marco Reidelbach Nonequilibrium aqueous solvation around nascent halogen atoms
134 Marcel Mueller Improved Simulation of IR Spectra at the Force Field Level by Modifications to the Intensity and Frequency Calculation
135 Christian Wiebeler Multiscale Simulations of Spectral Tuning in Phytochrome-like Photoreceptors
136 Elham Barani Electronic structure of oxidized transition metal catalysts
137 Eric Heller Unravelling heavy-atom quantum tunnelling in spin-crossover reactions
138 Jan Poštulka Chemistry of Hydrogen Peroxide on a Surface of Nanodroplets: Computational Study
139 Dóra Vörös Combining single- and multireference methods to describe the dynamics of the excited-state hydrogen transfer mechanism in ortho-nitrobenzaldehyde
140 Hanieh Ghodrati Towards Rational Design of Polarity Probes by Noncovalent Functionalization of Phosphorene
142 Petros Kitsaras CC2 and CC3 methods in finite magnetic-field calculations
143 Michael Rogo Opata Embelin-BIR3 binding patterns as revealed by molecular dynamics and Markov State Model
144 Thorren Gimm Nanodiamond-Adsorbate Interactions studied by DFT
145 Laurenz Monzel The Dance of Diatomic Molecules in Strong Magnetic Fields
146 Daniil Khokhlov MR-DSRGPT2 as a tool for an accurate description of low-lying excited states in carotenoids
147 Marcel Stahn Development and investigation of implicit quantum chemical solvation models
148 Sophia Burger NMR Chemical Shift Computations at Second-Order Møller-Plesset Perturbation Theory Using Gauge-Including Atomic Orbitals and Cholesky-Decomposed Two-Electron Integrals
149 Madlen Maria Reiner Training set size dependence of residual error of neural network potentials
150 Maximilian Xaver Tiefenbacher Can neural networks be accelerated using singular value decomposition?
152 Haitao Zhang Organic-radical metal interaction in molecular junctions
153 Brigitta Bachmair Langevin Thermostat implemented in SHARC
154 Julia Brüggemann Quantum-Chemical Calculation of Two-Dimensional Infrared Spectra
155 Chengyu Jin Heterobimetallic lanthanide-coinage metal compounds featuring possible metal-metal interactions in the excited state
156 Thomas Rose Implementation of Periodic Boundary Conditions for the Generic GFN Force-Field
157 Jannis Jung Global Minimum Search of Molecular Adsorption Positions on Metal Surfaces by Combining a Monte Carlo Algorithm and an Extended Tight-binding Approach
158 Michael Thelen „Understanding repulsive forces in non-bonded molecular complexes for He···Cl2
159 Moritz Buchhorn Automated fitting of angular overlap model parameters: a case study on tetrahedral halido cobaltates
160 Xincheng Miao Excimer formation dynamics in the isolated tetracene dimer
161 Ludwig Schwiedrzik Interplay between Redox Isomerism and Jahn-Teller Effects Enhances Reactivity in a Bioinspired Mn4O4 Cubane Water Oxidation Catalyst
163 Jing Sun A bosonic perspective on classical mappings forsecond-quantized electronic dynamics
165 Johannes Gorges Solvation Effects on the Conformational Entropy of Non-rigid Molecules
166 Anton Nizovtsev Adsorption of ammonia on the surface of zinc phthalocyanine
167 Yannik Schütze First-principles study of thiophenyl benzenethiol (TBT) as sulfur host material for a polymer-based Li-S battery
168 Rodrigo Cortes Mejia 4,4′-bis(carbazol-9-yl)biphenyl (CBP): effects of rotational conformation on excited state properties
169 Simon Petry QM/MM and TD-DFT of blue light pathways in complexes with respect to effects of protein matrix
170 Ashour Ahmed Advances in understanding and characterization of the P binding at the mineral/water interface
171 Ferdinand Kiss On the electron transfer chain in Photosystem I and photoreactive chlorophyll clusters
172 Luca Craciunescu Are cluster calculations suitable to assign the peaks in thin-film absorption spectra of OSCs?
173 Julius Stückrath Relativistic DFT Calculations of 119Sn NMR Chemical Shifts ‒ The SnS51 Benchmark Set
174 Evelin Martine Christlmaier CC2 response method using local correlation and density fitting approximations for the electronic g-tensor of extended molecules
175 Pascal Krause Atomistic Simulations of Laser-controlled Exciton Transfer and Stabilization in Symmetric Double Quantum Dots
176 Ernst-Christian Flach Vertical excitation energies in periodic systems: embedded-fragment Configuration Interaction Singles
177 Jiri Suchan Landau-Zener Approach for Excited State Dynamics Including Inter-system Crossing
178 Thi Minh Nghia Nguyen Tailored anharmonic-harmonic vibrational profiles for fluorescent biomarker
179 Karl Michael Ziems Electron and nuclear correlation effects in ultrafast XUV single ionization dynamics assessed by a molecular model system
180 Robin Feldmann Nuclear-Electronic All-Particle Density Matrix Renormalization Group
181 Carsten Hamerla Replica-Exchange Molecular Dynamics of photocaged circular DNA
182 Julia Kohn Investigation of Structural Anomalies and Properties of μ2-oxo-Bridged bis-Tetrel Porphyrinic Sandwich Complexes
183 Julia Netz Reaching high for accuracy magnetic properties of 3d transition metal compounds: Limitations of mean-field spin-orbit operators
184 Patrik Zielinski Applications of second-order approximate internally contracted multireference coupled cluster singles and doubles (icMRCC2) theory
185 Severine Rupp First insights into nitrogen photoactivation
186 Jan Felix Witte Understanding the optical properties of complex organic high-dipole chromophores
187 Hannes Hoppe Full-dimensional quantum mechanical calculation of thermal rate constants for the Cl + CH4 → CH3 + HCl reaction
188 Aida Saghatchi Dependence of spin polarization on structural parameters in Chiral Induced Spin Selectivity(CISS) : A first principles approach
189 Viktor Zaverkin (Active) Learning Physicochemical Properties Based on Gaussian Moments
190 Vivek Sundaram Electronic Excitations from GW-BSE in Large Molecular Systems via hybrid embeddings
191 Ursula Rastetter Exchange-Correlation Functional Dependence of Spin-Splitting Energies of Trisdiimineiron(II) Complexes
192 Jessica Meyr Possible Pitfalls in the Investigation of Covalent Inhibitors
193 Johannes Tölle Subsystem-Based GW/Bethe–Salpeter Equation
194 Eva Sextl Excited State Dynamics of the Q-Bands in Chlorophyll a
195 Patrick Eschenbach Multi-State Formulation of the Frozen-DensityEmbedding Quasi-Diabatization Approach
196 Michael von Domaros Modeling Human Skin Oil Oxidation and its Impact on Indoor Air Chemistry
197 Moritz Bensberg Direct Orbital Selection within the Domain-based Local Pair Natural Orbital Coupled-Cluster Method
198 Badal Mondal Strain induced direct-indirect transition in III-V semiconductor materials from ab-initio approach
199 Banshi Das Theoretical Nonlinear Vibrational Spectroscopy of Water in Slit Pores
200 Pooja Sarngadharan QM/MM molecular dynamics of the antenna complexes in Photosystem II
201 Robert Treß Employing pseudopotentials to tackle excited-state electron spillout in Frozen Density Embedding Calculations
202 Patrick Bügel Multiscale modelling of the graphene growth mechanism via chemical vapour deposition
203 Kevin Fleming Substitution Effects on the Dinitrogen Photocleavage of an Re-Based Pincer Complex
204 Thomas Gasevic Implementing the r2SCAN-3c Composite DFT Method with Slater Type Orbitals
205 Mario Wolter Computational Chemistry Research Lab
206 Marina Jansen Dissecting the polarization contribution in explicit embedding models for local optical spectra
207 Sarah Schmitz Gold does not care: The impact of relativistic effects on the melting and boiling points of the coinage metals
208 Alexander Waigum A generalized scheme for hybrid multireference methods
209 Lawrence Rybakowski Exchange spin coupling in transition-metal doped perovskite nanocrystals
210 Edward Ditler An implementation of Nuclear Velocity Perturbation Theory using a combined Gaussian and plane wave basis set
211 Jonas Klopf Benchmark for Boron Containing Compounds
212 Toni Maier Locally range-separated hybrid functionals from a gradient expansion of the exchange energy density
213 Nicole Julia Weike Light-heavy scattering in the Effective Relativistic Coupling by Asymptotic Representation (ERCAR) framework
214 Christoph Witzorky Calculations for high harmonic generation in vibrating molecules using Gaussian-type basis sets.
215 Johannes Henrichsmeyer Understanding repulsive forces in non-bonded molecular complexes in terms of orbital-orbital contributions to the exchange repulsion energy
216 Christopher Stein Toward the investigation of electrocatalysis with grand-canonical cluster models and implicit solvation
217 Denis Artiukhin Gaussian process regression for double incremental potential energy surface construction
218 Janine Hellmers Investigation of the electronic interaction energy of a lytic polysaccharide monooxygenase and oligosaccharide with novel fragmentation methods
219 Peter Schürger „Wavepacket dynamics in a harmonic potential disturbed by disorder: Entropy
220 Shreya Sinha „CO on NaCl(100) : A Quantum Mechanical Description of „“O-down““ isomers“
221 Aleksandr Zaichenko Theoretical description of oxygen redox chemistry in alkali/oxygen battery materials
222 Christian Hoelzer Applying ΔMachine Learning to Improve the GFN-Force Field
224 Lena Baeuml Observing and controlling the coupled nuclear and electron dynamics in the nucleobase uracil
225 Julien Steffen EVB-QMDFF – a Versatile Molecular Dynamics Program Package Based on Black-Box Potential Energy Surfaces
226 Florian Bauer Investigation and Evaluation of Homogeneous Transition Metal Catalysed Reaction Mechanisms: Transition Structure Guesses and Energy Decomposition Based on PNO-LCCSD(T)-F12
227 Benjamin Helmich-Paris Efficient trust-region augmented Hessian SCF methods for open-shell molecules
228 Christoph Kirsch Lithium Diffusion in Crystalline LixSiy from Ab Initio Molecular Dynamics Simulations
229 Eric Fischer On Cavity Transition States and Resonant Reactant-Localization – Insights into Cavity-Altered Chemical Reactivity from a Time-Independent and a Time-Dependent Perspective.
230 Richard Jacobi Fine tuning of Förster Resonance Energy Transfer between chromophores confined in lipid membranes: a computational approach.
231 Alkit Beqiraj Phase Stability Simulation of Copper Chalcogenide Nanoparticles from First Principles
232 Simon Hede Excited states of a flavin chromophore in crystal and MOF environments
233 Kanishka Singh Accelerating spectroscopy with Machine Learning
234 Bikramjit Sharma A Joint Venture of Theoretical Methods to Compute Accurate Hyperfine Coupling Constants of Nitroxide Spin Probes in Aqueous Solution
235 Manas Sharma Density Functional Embedding Scheme for Molecules and Periodic systems coupled with Wave Function Methods and Real Time-Time Dependent Density Functional Theory
236 Anna Mauri Quantum-mechanical study of photochemical processes in Direct Laser Writing (DLW)
237 Maximiliane Horz Theoretical evaluation of Vibrationally Promoted Electronic Resonance (VIPER) spectroscopy using two-photon excitation
238 Rajalakshmi C. C. Deciphering the Mechanism of Cobalt-Valine Catalyzed O-Arylation Reaction: A DFT study
239 Wilken Misael Core-Level X-Ray Spectroscopies With Relativistic Hamiltonians: The Uranyl Ion Case
240 Yaling Ke Current-induced chemical reaction dynamics in single-molecule junctions
241 Lars Hellmann Optimized Auxiliary Basis Sets for Long-Range Exchange Contributions using Cholesky Decomposition
242 Maria Drosou Reliable energetics of manganese spin crossover complexes with ab initio approaches
243 Abhishek Sirohiwal Multiscale Simulation of the Reaction Centre Excitation in Photosystem II
244 Mario Taddei On the influence of molecular embedding on excited-state dynamics of an azodicarboxamide-based molecular switch
245 Dennis Dombrowski Towards reliable doubly excited states with DFT/MRCI
246 Tilen Lindic First-Principle Investigation of Fluorination Reactions in the Simons Process Mediated by Late Transition Metals
247 Eliane Roos Development of a Force Field for Cellulose in Aqueous 1-Ethyl-3-methylimidazolium Acetate
248 Aleksandr Belov A method for efficient calculation of nonlinear spectroscopic response for systems with relaxation
249 Elena Kolodzeiski Atomistic insight into the intermolecular interaction of solvated molecular motors and their collective structural properties in Metal-Organic Frameworks
250 Lawrence Conrad The Class of Molecular Compounds HnNOPS (n = 0, 2, 4)
251 Sebastian Ehlert r²SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
252 Johann Mattiat Real time time-dependent density functional theory: A versatile tool for the simulation of spectroscopic experiments
253 Montserrat Penaloza-Amion Insights on the helical induction of dynamic helical cis-transoid poly((4-carboxyphenyl)acetylene) by chiral amines using Density Functional Theory
254 Chandan Kumar Robust ∆SCF calculations with direct energy functional minimization methods for molecules and materials using the mixed Gaussian and plane waves approach
255 Luisa Stelter Study of CO adsorption on silicon(100) surface with a combined approach of periodic slab calculations and wavefunction-in-DFT embedding
256 Florian Kreuter A computational study of azulene and naphthalene on Si(001)
257 Sinjini Bhattacharjee Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches
258 Johannes Kircher Benchmarking under uncertainty – Towards the prediction of polar organic reactivity
259 Fabian Pieck Automated exploration of reaction networks in chemical vapor deposition by density functional theory
260 Niklas Niemeyer Approximate versus Exact Embedding for Chiroptical Properties
261 Sourabh kumar The activation efficiency of mechanophores can be modulated by adjacent polymer composition
262 Thomas Mullan Insights into Reaction Kinetics in Confined Space: Real Time Observation of Water Formation under a Silica Cover
263 Christoph Herok First-Shell Solvation and Counterion Effects in Homogeneous Reactions: a Reduced 9,10-Diboraanthracene-Catalyzed Hydroboration as a Case Study
264 Nora Lüdtke Finding new design principles of OLED emitters through theoretical investigations of Zn(II) carbene complexes
265 Michal Belina „Proton transfer in o-Nitrophenol: contrasting dynamics after core-ionization
266 Michael Deffner Learning Conductance – Machine Learning Approaches for Molecular Electronics
267 Oliver Weingart Design of Metal-Organic Frameworks for Flue Gas Capture
268 Johannes Hoja Anharmonic CCSD(T) Vibrational Frequencies for a Set of Molecular Dimers
269 Thomas Kunze Influence of Chiral Initiators on the Secondary Structure of Aib-Peptides in Electronic CD Spectra
270 Tim Schrader Calculation of the excitation spectra of tetraphenyldibenzoperiflanthene (DBP) in vacuum and on hexagonal boron nitride (h-BN).
271 Ghada Belhadj Hassine DFT Study on the Phase transformation mechanism in silica bilayer films.
272 Antonia Freibert Time-Resolved X-ray Absorption Spectroscopy of Pyrazine at the Nitrogen K-edge: On the Validity of the Lorentzian Limit
273 Lukas Kunze Charge-Transfer States in Solution: A Protocol for Predicting Singlet-Triplet Gaps of TADF Emitters within Chemical Accuracy by Mean-Field Calculations
274 Steffen M. Giesen Photoelectron Differential Cross Sections – Comparison of Approximate Methods
275 Dilshana S R Neural Network Potentials for Vibrational Frequencies of Molecular Systems
277 Carsten Zülch Excited State Properties of Molecular Ions in a Broken-Symmetry Maximum Overlap Self-Consistent-Field Approach
278 Francisca Claveria „“A DFT study on tetracoordinated homo/heteroleptic copper (I) complexes with photoredox properties“““
279 Alberto Alexander Gayle Novel Application of Game Theory to Machine Learning Unlocks New Potentials
283 Michael Bühler Deriving a robust atomistic model of light-harvesting antennae in biological Chlorosomes
284 Julian Heske Surprisingly high adsorption affinities of poly(heptazine imide) salts for helium and water induced by charge separation
285 Karlo Nolkemper Structure prediction calculations of carbon nitride polymorphs with CN2 stoichiometry
286 Olga Bokareva Spin-crossover iron complexes in excited electronic states: a challenge for theory
287 Jana Pavlikova Precechtelova Disordered protein NMR chemical shifts from fragment-based quantum chemical calculations
288 Tobias Marx Photoelectron cross sections without Fermi’s Golden Rule
294 Stefan Behnle Accurate Thermochemistry and Structures from Second Order PerturbationTheory: The OO-REMP Hybrid Perturbation Theory
297 Felipe Fantuzzi Deciphering beryllium and boron chemistry through multireference and valence bond calculations