STC 2022HeidelbergPosters
Please note If you are still missing, or if you have spotted an error, feel free to contact us under stc2022@uni-heidelberg.de.
Please find the Book of Abstracts below.
odd numbered posters will be displayed on Monday, even numbered ones on Wednesday
| Nr. | Presenter | Title |
|---|---|---|
| P001 | Patrick Maue | Comparative theoretical investigation of Trimethylaluminum and Triethylaluminum as ALD precursor |
| P002 | Michael Thelen | Using orbital contributions to the exchange repulsion energy to rationalize the shape of π-aggregate interaction surfaces. |
| P003 | Edward Ditler | Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism |
| P004 | Hendrik Weiske | Ab Initio Design of Interfaces - Adsorption of Cyclooctyne on Germanium |
| P005 | Markus Putscher | Search of a promising TADF emitter: Computational investigation of Zn(II)-CAAC complexes |
| P006 | Madlen Maria Reiner; Brigitta Bachmair | Studying rare photoreactions using nonadiabatic forward flux sampling I: Method |
| P007 | Johannes Henrichsmeyer | Modeling the repulsive non-covalent interaction by orbital-orbital contributions |
| P008 | Brigitta Bachmair; Madlen Maria Reiner | Studying rare photoreactions using nonadiabatic forward flux sampling II: Applications |
| P009 | Ralph Jaquet | A complete consideration of non-adiabatic effects (up to order $\mu^{-2}$, $\mu$= reduced nuclear mass) in a triatomic molecule: Influence on the rovibrational energies of H$_3^+$ |
| P010 | Elham Barani | Quantum chemical investigations on the function of different metal atoms in transition metal catalysed reactions |
| P011 | Sinjini Bhattacharjee | Triplet States in the Reaction Center of Photosystem II |
| P012 | Maike Mücke | Machine-Learning Polar Reactivity |
| P013 | Eric Fischer | Quantum Dynamics and Spectroscopy of Rovibrational Polaritons in Multi-Mode Optical Cavity Models |
| P014 | Christoph Plett | Efficient and Automated Interaction Site Screening for Modeling of Dimer and Aggregate Geometries |
| P015 | Moritz Bensberg | Orbital Pair Selection for Relative Energies in the Domain-Based Local Pair Natural Orbital Coupled-Cluster Method |
| P016 | Moritz Buchhorn | Ab Initio Ligand Field Theory: Applying the Angular Overlap Model |
| P017 | Niklas Sülzner | Theoretical Spectroscopy of Pyrene-Based Super-Photoacids in DMSO |
| P018 | Hagen Neugebauer | Reliable Modeling of Homogenous Transition Metal-Based Electrocatalysis - 3dTMV Benchmark Set |
| P019 | Nils van Staalduinen | Development of a Biunique Representation of Achiral and Chiral Molecules Based on Spectral Representation for Use in High-Throughput-Screening Databases |
| P020 | Amin Alibakhshi | Towards accurate and versatile machine-learning potentials for biomolecular simulations |
| P021 | Jakob Kottmann | A feasible approach for automatically differentiable unitary coupled-cluster on quantum computers |
| P022 | Sophia Bazzi | Identification of novel biochemical bonding patterns through machine learning and atomistic simulations |
| P023 | Reza Ghafarian Shirazi; Peter Pinski | Simple active space selection with an open source tool |
| P024 | Johannes Hauskrecht | Construction of balanced molecular fragments for relative energies |
| P025 | Frederik Scherz | Electronic Structure Analysis of a Photoactive Ferrocene Azide Derivative |
| P026 | Gereon Feldmann | A Machine Learning Model for the Prediction of Hessian Matrices based on Semiempirical Electronic Structure Theory |
| P027 | Hossam Elgabarty | THz dynamics and polarizability response of water and aqueous ionic solutions with non-equilibrium molecular dynamics and a classical multipolar expansion |
| P028 | Karol Palczynski | Hydration structure of diamondoids from reactive force fields |
| P029 | Froze Jameel | Solvent Selection for Sustainable Homogeneously Catalyzed Reactions |
| P030 | Bonasree Roy | Adamantane and its Cation: Fragmentation, Photoelectron Spectrum and Surface Hopping Dynamics |
| P031 | Adam Šrut | Marcus model of electron transfer reconstructed from first principles |
| P032 | Riya Kayal | Exploring the limits of implicit solvation methods for conformational analyses of π systems in solution |
| P033 | Mirjana Mladenovic | Accurate equilibrium structures of linear triatomic molecules from a combined theoretical-experimental method: The protonated nitrogen molecule, HN₂+ |
| P034 | Charlotte Remnant | Modification of Intramolecular Singlet Fission dynamics with strong light-matter coupling |
| P035 | Sascha Jähnigen | Computation of Vibrational Circular Dichroism in the Periodic Gauge |
| P036 | Henryk Laqua | sn-LinK: Highly Efficient Evaluation of Fock-Exchange Using Seminumerical Integration |
| P037 | Rishabh Kumar Pandey | Non- Adiabaticity in Photodetachment Process of Al6N- |
| P038 | Jonas Leitner; Adrian Dempwolff | The fourth-order algebraic diagrammatic construction scheme for the polarization propagator |
| P039 | Anne-Marie Kelterer | Photoinitiators in Theory: Photodissociation versus Brook rearrangement |
| P040 | Miftahussurur Hamidi Putra | Theoretical Study of Embedding Ruthenium-based Dye with π-conjugated Semiconductor via Periodic Boundary Approach |
| P041 | Dirk Andrae | Electron Correlation and Relativity — A Quantum Chemical Case Study in Group 17 |
| P042 | Marcel Stahn | Open source extended conduction-like polarizable continuum model (CPCM-X) |
| P043 | Florian Bauer | Locating Transition Structures Utilizing a Reaction Path Shortening Optimizer |
| P044 | Michel V. Heinz | Identifying the Real Space Fingerprint of Charge-Shift Bonding with Probability Density Analysis |
| P045 | Chanbum Park | Deciphering Hydrogen Bonding at the Gold/Water Interface down to the Electronic Structure Level |
| P046 | Nina Glaser | A DMRG-based framework for large-scale anharmonic vibrational calculations |
| P047 | Christopher Penschke | Two-dimensional carbon-based photo- and electrocatalysts |
| P048 | Xiangfei Wang | Photo-driven electron transfer from adamatane to water’s trap state |
| P049 | Vladimir Terzi | Tackling the Jastrow parameter instability with orthogonal Laguerre polynomials |
| P050 | Christoph Witzorky | Multi-Exciton Dynamics in Molecular Systems: Simulation of Exciton-Exciton Fusion in a Perylene Dimer |
| P051 | Viktoria Drontschenko | Memory Efficient Lagrangian Batching Method for the Evaluation of Integral Tensors in Large Molecular Systems Applied within the Direct Random Phase Approximation |
| P052 | Tobias Wittemann | Adsorption of atomic H and O on binary Pt-Ir Alloy Surfaces |
| P053 | Severin Polonius | Highly efficient non-adiabatic dynamics in solution using linear vibronic coupling models with electrostatic embedding |
| P054 | Fabian Fritsch | A general method for the development of diabatic spin-orbit models for multi-electron systems - Application to CH₃I |
| P055 | Behnam Nikoobakht | Correlated Quantum Treatment of the Photodissociation Dynamics of formaldehyde oxide CH2OO |
| P056 | Svetlana Pylaeva | Fast Electron Transfer facilitates Overhauser Effect DNP NMR in insulating solids |
| P057 | Insa de Vries | Thermal transport properties of sodium superionic conductors from molecular dynamics simulations |
| P058 | Daniel Graf | A Range-Separated Generalised Kohn-Sham Method Including a Long-Range Nonlocal Random Phase Approximation Correlation Potential |
| P059 | Maik Vossel | Developing a full dimensional 5 state diabatic PES for CH₃F+ using artificial neural networks |
| P060 | Francisco Fernández-Villoria | Time-Resolved Images of Intramolecular Charge Transfer in Organic Molecules |
| P061 | Carolin König | Vibrational embedding theory |
| P062 | Nore Stolte | Automated Training of Neural Network Potentials for Aqueous Solutions |
| P063 | Maximilian Scheurer | Efficient Quantum Analytic Nuclear Gradients with Double Factorization |
| P064 | Jan Weinreich | Ab initio machine learning of phase space averages |
| P065 | Arta Safari | Spin-Averaged CASSCF with Application to High-Valent Manganese Tri- and Dinuclear Clusters |
| P066 | Florian Kreuter | Energy decomposition analysis for excited states |
| P067 | Philipp Pracht | Simplifying Photochemical Investigations with Low-Cost Electronic Structure Theory Methods |
| P068 | Sebastian Pios | Photochemical Reduction of CO₂ using Hydrogen from Water |
| P069 | Pradipta Samanta | Density matrices with the recent advances in Full Configuration Interaction Quantum Monte Carlo |
| P070 | Jing Sun | On the Suppression and Enhancement of Thermal Chemical Rates in a Cavity |
| P071 | Mihkel Ugandi | A configuration-based implementation of selective configuration interaction |
| P072 | Johanna Alexandra Gomez | Resonant energy transfer in vibrational polaritons mediated by in-tramolecular mode-mode couplings |
| P073 | Charlotte Gallenkamp | FeNC Catalysts for Oxygen Reduction: A Computational Analysis of Electronic Structure and Spectroscopic Properties |
| P074 | Andreas Hulm | Statistically Optimal Analysis of the Extended-system Adaptive Biasing Force (eABF) Method |
| P075 | Lars Roß | TADF anthracene-based emitters with different donor and acceptor groups |
| P076 | Michaela Schneeberger | Simulating nonequilibrium solvent dynamics of ionized halides using QM/MM simulation |
| P077 | Ursula Rastetter | Redox-active ligands as a challenge for density functional theory |
| P078 | Moritz Schneider | Reducing the Number of Ab Initio Calculations for Representing Potential Energy Surfaces by Gaussian Process Regression |
| P079 | Cansu Utku | SECOND ORDER COUPLED CLUSTER METHODS FOR ELECTRONIC RESONANCES |
| P080 | Gunasekaran Velmurugan | MECHANISTIC INSIGHT INTO THE OLEFIN EPOXIDATION AND ALKANE HYDROXYLATION REACTION OF NONHEME IRON(III)-PEROXIDO COMPLEXES |
| P081 | Sara Marando | APPLICATION/TECHNOLOGY-INSPIRED DESIGN OF QUANTUM DOT MODELS FOR ELECTRON DYNAMICS SIMULATIONS |
| P082 | Sarah Suchaneck | Simulation of the Reaction of Pyridine with CN in Astrochemistry |
| P083 | Karlo Nolkemper | Novel Carbon Nitride Materials |
| P084 | Matheus Morato Ferreira de Moraes | Are double d-shell active spaces strictly necessary for accurate transition energies? |
| P085 | Philipp Schienbein | Nanosecond Solvation Dynamics of the Hematite/Liquid Water Interface at Hybrid DFT Accuracy Using Committee Neural Network Potentials |
| P086 | Martin Tschöpe | Efficient and automated ab initio simulation of rovibrational infrared spectra for medium sized molecules |
| P087 | Tomáš Kubař | Biophysical mechanisms resolved by DFTB combined with QM/MM extended sampling and machine learning |
| P088 | Thomas Kunze | Secondary structure formation in hybrid synthetic/peptide polymers,insights from molecular dynamics simulations |
| P089 | Lukas Schreder | Novel approaches for chiral spectroscopy of periodic systems |
| P090 | Karen Schaefer | Modelling Properties of Gold Nanoparticle Arrays with Molecular Dynamics Simulations |
| P091 | Jonny Proppe | Self-driven optimization of long-range-corrected hybrid functionals |
| P092 | Jeremy Kaminski | Vibronic Contributions to Through-Space Charge Transfer Transitions in Donor-Acceptor Type TADF Emitters |
| P093 | Zohreh Amanollahi | Estimation of Transition Metal Barrier Heights and Reaction Energies: A QM/QM Benchmark Study |
| P094 | Martin T. Peschel | Lewis Acid Enone Complexes - From Nonadiabatic Dynamics to Transient Absorption Spectra |
| P095 | Yannick Franzke | Impact of the Current Density on Paramagnetic NMR and EPR |
| P096 | Ansgar Pausch | Molecular Spectroscopy in Finite Magnetic Fields |
| P097 | Christian Carl Schmidt | Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology |
| P098 | Rana Kiani; Pouya Partovi-Azar | Quantum-Mechanical Characterization of Sulfur/Carbon Co-polymers for Energy Applications |
| P099 | Wilke Dononelli | Extended Potential Energy Surfaces for Global Structure Optimization |
| P100 | Philipp Woite | Theoretical Study of the Formation, Activation and Electrochemistry of Martin’s Bromane and it’s Analgoues |
| P101 | Omid Shayestehpour | Molecular secrets of choline-based deep eutectic systems |
| P102 | Christoph Herok | First-Shell Solvation and Counterion Effects in Homogeneous Reactions: a Reduced 9,10-Diboraanthracene-Catalyzed Hydroboration as a Case Study |
| P103 | Badal Mondal | Strain-induced bandgap transition in III-V semiconductors |
| P104 | Ehsan Masumian | The ability of I-SAPT to describe systems with π-conjugation |
| P105 | Viktor Zaverkin | (Active) Learning Physicochemical Properties Based on Gaussian Moments |
| P106 | Christoph Kirsch | Influence of Point Defects on Li Diffusion in Lithium Silicides |
| P107 | Rahul Jingar | ccurate description of electric and magnetic dipole transitions in Eu3+ ions using multi-reference electronic structure calculations with spin-orbit couplings |
| P108 | Arjeta Rushiti | Selective Oxidation of Short-Chain Alcohols on Spinel CoFe2O4 (001) Surfaces |
| P109 | Eduard Hahn | Predicting Exchange Spin Coupling within dinuclear Copper Complexes using Machine Learning |
| P110 | Gerard Comas | Oxidation state definition in structural models of the oxygen-evolving complex derived from serial femtosecond crystallography |
| P111 | Do Hwan Kim | Theoretical study on the surface of oxygenated di-nickel di-selenide for water splitting |
| P112 | Yannick Lemke | Balancing thermochemistry, self-interaction error, and computational expense using σ-functionals with a post-SCF hybrid density functional reference |
| P113 | A. Daniel Boese | Anharmonic Vibrational Frequencies of Molecular Dimers via Vibrational Perturbation Theory |
| P114 | Olga Bokareva | Optimally-tuned range-separated functionals for spectra and excited state dynamics in photoactive iron complexes |
| P115 | Johannes Diedrich | iKiNetX: Kinetic verification of reaction mechanisms |
| P116 | Jessica Meyr | Possible Pitfalls in the Investigation of Covalent Inhibitors for Treating Human African Trypanosomiasis |
| P117 | Saikat Mukherjee | A novel Hessian-free method to prevent zero-point energy leakage in classical trajectories |
| P118 | Wenlan LIU | Accessing the electronically excited states of huge aggregated systems: predicting absorption spectra of organic semiconducting films |
| P119 | Ali Ghiami-Shomami | Theoretical insights into acidities/basicities of photoacids/bases in water |
| P120 | Robert Izsak | Quantum Computing in Practice: Near-Future Chemical Applications |
| P121 | Steffen Giesen | Correlation effects on parity violating energy differences in a finite-field-based quasi-relativistic approach |
| P122 | Lars Urban | Highly Efficient Approaches for Explicitly Correlated F12-Theory |
| P123 | Ravi Kumar | Effect of Axial and Equatorial Ligands in Controlling the Reactivity of Iron(IV)‐Oxo Species: Single‐State vs. Two‐State Reactivity |
| P124 | Eugenio Vitale | Tailored Distinguishable Cluster externally corrected by FCI Quantum Monte Carlo |
| P125 | Maximiliane Horz | Quantum dynamical study of novel tandem photocages: Ultrafast energy transfer in a one- and two-photon sensitized rhodamine-BODIPY dyad |
| P126 | Hannes Hoppe | First-Principles Theory for the Reaction of Chlorine with Methane |
| P127 | Meenakshi Joshi | Effect of Different Bridging Dithiolate Ligands on Hydrogen Evolution Mechanism: A Computational Study |
| P128 | Sebastian Thielen | The Algebraic Diagrammatic Construction scheme for the particle-particle propagator: Access to excitation energies for N ± 2-electron states |
| P129 | Jan Unsleber | Chemoton: Automated Exploration of Reaction Networks |
| P130 | Jil Ludovicy | Toward Compact Selected Configuration Interaction Wave Functions with Quantum Monte Carlo—A Case Study of C₂ |
| P131 | Julia Netz | Calculation of Spin-Phonon Coupling of Cobalt Single-Ion Magnets |
| P132 | Carsten Zülch | Small Multiply-Charged Molecular Ions as Probes for Fundamental Physics |
| P133 | Andreas J. Achazi | Towards an Effective Screening Procedure of Redox-Active Molecules for Organic Radical Polymer Anodes |
| P134 | Rigoberto Hernandez | Spiral feedback between computation and experiment at the nano-bio interface |
| P135 | Steffen Fauser | Chemical Accuracy at Low Computational Cost with σ-Functionals for the Kohn-Sham Correlation Energy |
| P136 | Till Hanke | Improving the calculation of linear density response tensor in GTO representation |
| P137 | Jan Noetzel | Solvation of Small Gold Clusters in Supercritical Water |
| P138 | Gustavo Troiano Feliciano | Exploring electrocatalysis in transition metal oxides using first principle molecular dynamics simulations |
| P139 | R.K. Kathir | Effect of spin dipole-dipole interactions on singlet fission |
| P140 | Paul Albrecht | Approximate potential energy surfaces for coupled nuclear-electron dynamics simulation of high-harmonics generation |
| P141 | Beatriz von der Esch | The Role of Sampling in the Computation of Enzymatic Reaction Paths |
| P142 | Toni Maier | Locally Range-Separated Local Hybrid Functionals - The Next Level on the Hybrid Functional Ladder |
| P143 | Alexander Beck | Theoretical Investigations on the Oligomerization of Ethylene with new NHC-Chromium(III) Catalysts using DFT Methods. |
| P144 | Johannes Vornweg | A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions |
| P145 | Julia Kohn | The Elusive Character of 2D covalent organic frameworks (COFs) – A GFN1-xTB Computational Study of Structural and Electronic Properties |
| P146 | Tobias Böhmer | The Implementation and Application of the Vertical Hessian Method for the Calculation of Franck-Condon Spectra |
| P147 | Irmgard Frank | Classical nuclear motion: Is it that easy? |
| P148 | Arman Nejad | Pushing theory to the limits of vibrational dimensionality: The case of the cyclic formic acid dimer |
| P149 | Adrian A. Hoeske | Computational Resonant Inelastic X-Ray Scattering in Condensed Matter |
| P150 | Benjamin Thomitzni | Superlinear Parallel Scaling of Second Order Møller-Plesset Perturbation Theory on Modern High Performance Computation Clusters through the Employment of Quadrature Schemes |
| P151 | Jian Liang Low; Beate Paulus | Defective Binding Motifs in Doped Carbon-based Catalysts |
| P152 | Luca Steiner | A Mechanistic Study of the Samariumdiiodide Induced Ring-Closure Reaction of 5-Phenylpentan-2-one |
| P153 | Antonia Papapostolou | responsefun: A Python Package for Calculating Arbitrary Response Functions Using the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach |
| P154 | Peter Schürger | Shannon entropy in coupled electron nuclear dynamics |
| P155 | Jan Arthur Syska | Development of a global potential model for homonuclear alkali-metal trimers |
| P156 | Veronika Klasovita | Scrutinizing Semi-empirical Methods for Excited Electronic States |
| P157 | Lena Szczuczko | Quantum chemical modelling of electronic structures and the properties of carbazole-based sensitizers for dye-sensitized solar cells (DSSC) |
| P158 | Rahul Chakraborty | Static Embedding with the Pair-Coupled Cluster Based Methods |
| P159 | Wilken Aldair Misael | Unfolding the Light-Matter Interaction at the Bottom of the Periodic Table by Means of Relativistic Quantum Chemistry Approaches |
| P160 | Banshi Das | Theoretical Nonlinear Vibrational Spectroscopy of Water in Slit Pores |
| P161 | Saeed Amirjalayer | On the cooperative interplay of molecular machines embedded in functional materials |
| P162 | Mohammad Rahbar | A Statistical Perspective on Microsolvation |
| P163 | Ismail Eren | Understanding hydrogen diffusion in between layers of 2D materials |
| P164 | Stefan Behnle | Knocking at CCSD(T)’s Door: How far can 2nd Order Perturbation Theory be Pushed? |
| P165 | Shreya Sinha | Orientational isomerisation of CO on a NaCl(100) surface – Vibrational spectra and energy distribution from ab-initio molecular dynamics and some kinetics |
| P166 | Jan Meissner | Discovery and analysis of an atmospheric reaction network describing dimethyl sulfide oxidation |
| P167 | Tina Mathea | Efficient vibrational configuration interaction calculations |
| P168 | Simon Metz | Charge-transfer terms in short-range excitation energy transfer calculations |
| P169 | Michael Käppeler | Investigations of the Ligand Field Fitting of Pyridine Complexes. |
| P170 | Bastian Schnieder | DFT Calculation and Schematic Reaction Pathway of the Oxy-Fuel Combustion of Thiobenzophenone |
| P171 | Johannes Kircher | Benchmarking under uncertainty - Towards the prediction of polar organic reactivity |
| P172 | Chieh-Min Hsieh | Composite materials that harvest energy from ionizing radiation: rational design ideas from simulations |
| P173 | Christopher Ehlert | Stereoinversion of Tetrahedral p-Block Element Hydrides |
| P174 | Maximilian Xaver Tiefenbacher | Excited-state dynamics in explicit solvent molecules using machine learning models |
| P175 | Aman Jindal | Ion Effects on Terahertz Spectra of Microsolvated Clusters |
| P176 | Ruocheng Han | Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory |
| P177 | Julien Steffen | Modeling of Liquid Metal Surface Catalysis by Density-Functional and Machine-Learning Approaches |
| P178 | David Hoffmann | Exciton transfer simulations in light harvesting complexes accelerated by machine learning |
| P179 | Jannis Erhard | Numerically stable Inversion Method for the Acquisition of Kohn Sham Exchange Correlation Potentials |
| P180 | Jerryman A. Gyamfi | Ab initio Molecular Dynamics of Temporary Anions Using Complex Absorbing Potentials |
| P181 | Julius B. Stückrath | Δ-Machine Learning Model for the Correction of DFT-Based NMR Chemical Shifts Toward CCSD(T) Quality |
| P182 | Sourabh Kumar | Increasing the applicability of mechanophores |
| P183 | Jan Hempelmann | On Multicenter Bonding Behavior in Phase-Change Materials and Beyond |
| P184 | Sumit Naskar | Common Trends of Chiral Induced Spin Selectivity (CISS) and Optical Dichroism with Varying Helix Pitch: A First-Principles Study |
| P185 | Judit Katalin Szántó | A systematic QM/MM study for predicting 31P NMR chemical shifts for nucleotides in solution and protein environment |
| P186 | Zikuan Wang | Development of NOTCH, an all-electron, beyond-NDDO semiempirical method. Application to diatomic molecules |
| P187 | Elena Kolodzeiski | Ab Initio Modelling of Solid-Electrolyte Interfaces - A Novel Route Toward Computational Battery Research |
| P188 | Alexander Geis | Model calculations on anionic Boron- and Carbon-based Hetero-Diradicaloids - Discovery of new triplet states by variation of counterion influence |
| P189 | Uhut S. Karaca | Computational Insight Into the Fixation, Reduction and Coupling of N2 by Boron Metallomimetics |
| P190 | Oliver Kreuz | Study of Quantum-inspired Prescreening Conditions for non-Condon Transition Intensities |
| P191 | Christian Dreßler | A Multiscale Approach for Proton Conductivity Simulations in (Nanostructured) Fuel Cell Membrane Materials |
| P192 | Pauline Colinet | Improving the efficiency of embedded cluster approach with the aid of the Fast Multipole algorithm |
| P193 | Sir Jhonathan Rosa de Souza | Spin-Orbit Coupling in p-methoxyphenyl-pyranoflavylium cation |
| P194 | Tristan Niermann | Wavefunction-based quantum dynamics of Helium |
| P195 | Aida Saghatchi | Transferred Spin-Orbit Coupling dependence Rate acceleration |
| P196 | Özlem Yönder | Discovering the combustion mechanisms at the oxygen functional groups |
| P197 | Anthuan Ferino Pérez | Modeling the Auger spectrum of benzene with complex-variable coupled-cluster theory. |
| P198 | Abylay Katbashev | Multi-scale Modelling of Metal-Organic Frameworks |
| P199 | Anna Luisa Upterworth | A Force Field for Lithium Ion Diffusion in Crystalline Li₇Sn₂ |
| P200 | Eliane Roos | BILFF: A Force Field for Bio-Polymers in Ionic Liquids - Cellulose in [EMIm][OAc] / Water |
| P201 | Evelin Martine Christlmaier | Mean-field approach in transcorrelated methods |
| P202 | Felix H. Bangerter | Low-Scaling Tensor Hypercontracted Second-Order Møller-Plesset Perturbation Theory: From Energies To Gradients |
| P203 | Julia Brüggemann | Two-Dimensional Infrared Spectra from Anharmonic Calculations |
| P204 | Marvin Nyenhuis | Energy conserving adaptive partioning QM/MM simulations |
| P205 | Juliane Heitkämper | A Quantum Chemical and Microkinetic Study to Combine Theory and Experiment in Catalysis |
| P206 | Thomas Gasevic | Comprehensive Benchmark Study on the Calculation of ²⁹Si NMR Chemical Shifts |
| P207 | Jacobus Philip Haupt | Application of similarity transformed full configuration interaction quantum Monte Carlo to molecules |
| P208 | Kjell Janke; Andrés Wedenig | Quantum electrodynamic corrections in a quasi-relativistic framework: Vacuum polarisation and self energy |
| P209 | Thorren Kirschbaum | Machine Learning Frontier Orbital Energies of Nanodiamonds |
| P210 | Federica Ferraro | Effect of degree of fluorination on solute-solvent interactions and conformational dynamics of amino acids |
| P211 | Alkit Beqiraj | Ab initio thermodynamics for Nanoparticles. Study of the phase behaviour of Copper Chalcogenide Nanoparticles. |
| P212 | Elvira Gouatieu Dongmo | Strong anharmonicity in the vibrational spectra in Cu+(H₂O)(H₂)₂. |
| P213 | Alexandra Stan | Molecular Nanoreactor Simulations for the Automated Construction of Prebiotically Relevant Reaction Networks |
| P214 | Bikramjit Sharma | Pushing the Frontier of Electronic Structure Methods for Accurate Calculations of EPR Observables in Solution |
| P215 | Konstantin Gaul | Chemical bonding in alkaline-earth metal monofluoride anions in the light of producing cold molecules |
| P216 | Amirhassan Khodadadi | The impact of field- and chemical-enhancement on TERS for CuNc |
| P217 | Jasper Guhl | Using design principles to achieve TADF emission in linear Cu-(I) complexes: A diverse NHC |
| P218 | Krishna Nandipati | Molecular electronic ring currents under vibronic coupling effects and their generation |
| P219 | Giovanni Li Manni | Exploiting Symmetries in Highly Dimensional Wave Functions: Modern MCSCF Routes to Magnetic Interactions in Multi-Center Molecular Clusters and Lattice Models |
| P220 | Alexander List | Performance of a Multimer Embedding Method for the X23 Set of Molecular Crystals |
| P221 | Pooja Verma | Electron attachment to Cytosine : Protective role of amino acids |
| P222 | Thomas Rose | Implementation of Periodic Boundary Conditions for the Generic GFN Force-Field |
| P223 | Simon U. Richter | The xTB initial Hamiltonian as a chemical Descriptor for DFT regression via Artificial Neural Networks |
| P224 | Eva Vandaele | The ΔSCF method for non-adiabatic dynamics of systems in solution |
| P225 | Maximilian Menger | Non-adiabatic Molecular Dynamics: From surface hopping to wavepacket dynamics |
| P226 | Simon Lekat | Investigating a robust and flexible orbital generation for post-HF methods: Configuration-Averaged Hartree-Fock |
| P227 | Anton Römer | Theoretical studies of the parameterization of DFT hybrid functionals for the description of SCO processes in Fe(II) complexes |
| P228 | Andrea Hermsen | A theoretical study of the energetics and kinetics of the bimolecular reaction of hexamethyldisiloxane (HMDSO) with single oxygen (3P) radicals in the gas phase synthesis of silicane nanoparticles |
| P229 | Felix Zeller | An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding gaussian 1-electron-3-center integral screening |
| P230 | Christian Hoelzer | dxTB - Fully Differentiable Extended Tight Binding |
| P231 | Michael Sahre | Understanding covalent bonding with computational alchemy |
| P232 | Nicole Weike | Development of a fully coupled diabatic spin-orbit model for the photodissociation of phenyl iodide |
| P233 | Elham Mazarei | Functionalization of graphene with methyl groups: Structural and electronic properties and vibrational spectroscopy |
| P234 | Agha Mohammad Raza | Assessment of efficient dispersion corrections for triplet states |
| P235 | Sai VamsiKrishna Isukapalli | Does Core-twisting Mandate Efficient Intersystem Crossing in Brominated Perylenediimides? |
| P236 | Vincent Stegmaier | A Computational Analysis of the Photophysics in Convertible Fluorescent Proteins |
| P237 | Lawrence Conrad | Transport through Quinone Devices: Mechanistic Insight into pH-based Molecular Switches |
| P238 | Richard Jacobi | Computational approaches for Förster Resonance Energy Transfer in lipid bilayer membranes |
| P239 | Raza Ullah Khan | Quantifying isotope effects on chemical bonding |
| P240 | Andreas J. Achazi | Towards an Effective Screening Procedure of Redox-Active Molecules for Organic Polymer Anodes |
| P241 | Viktor Zaverkin | (Active) Learning Physicochemical Properties Based on Gaussian Moments |
| P242 | Kanika Guleria | A Computational Investigation on Atmospheric Reactions of Fluorinated Esters with OH Radical and Alkyl Hydroperoxides with O(³P) atom |
| P243 | Simon Hede | MIA chromophore in solid state environment |
| P244 | Tobias Kaczun; Adrian Dempwolff | Modelling time-resolved X-ray absorption spectroscopy using ADC |
| P245 | Dóra Vörös | 4-(N,N-Dimethylamino)-4’-nitrostilbene on an amorphous silica glass surface and its photochemistry |
| P246 | Sebastian Mai | What reacts fastest—electronic structure, nuclear positions, or solvent shell? Resolving ultrafast nonadiabatic dynamics in a solvated iron complex |
| P247 | Sadaf Ehtesabi | Mechanism of plasmon-induced catalysis of thiols |
| P248 | Leonard Reuter | Fractional spin correlation and local spin multiplicity with probability density analysis |
| P249 | Anna Weidlich | Quantum Chemical Investigation of Tetraazapentacenes as Organic Semiconductors |
| P250 | Katrin Gugeler | The role of the counterion in chiral Rh-diene complexes for an asymmetric 1,2-addition |
| P251 | Charlotte Titeca | Properties of Metastable Anions using Charge Stabilization Method |
| P252 | Rangsiman Ketkaew | Product-free Deep Learning Collective Variables in Expanded Configurational Space |
| P253 | Evgenii Titov | Effect of conformational disorder on exciton states of an azobenzene aggregate |
| P254 | Thomas Schraivogel | Transcorrelated Coupled-Cluster and the fixed-reference approach to excited states |
| P255 | Lukas Kunze | ROKS/PCM for the accurate prediction of fluorescence energies of TADF emitters in solution |
| P256 | Leon Gerndt | Theoretical study of non-orthogonal photoexcitation in a multilevel molecular photoswitch |
| P257 | Luca Bonfirraro | Transfer learning for interatomic neural network potentials |
| P258 | Maike Vahl | A bird’s eye view on reactivity |
| P259 | Nils Oberhof | COUPLED BUT INDIVIDUAL: MULTIPLE AZOBENZENES IN ONE MOLECULE |
| P260 | Viktoria Korn | What the Phos? Parametrizing Protein Phosphorylation for the CHARMM36 and Martini Force Fields |
| P261 | Marco Bauer | PERTURBATION THEORETICAL APPROACH TO STRONG LIGHT-MATTER COUPLING |
| P262 | Nadja Katharina Singer | QM/MM Simulations Reveal the Turn-On Mechanism of a Fluorescent Probe for Imaging GABAa Receptors |
| P263 | Peter E. Hartmann | Exchange-Correlation Potential Benchmark Data Set for the GMTKN55 Database |
| P264 | Shota Tsuru | Sampling and modeling methodologies for aqueous solution aiming at spectral simulations |
| P265 | Esma Birsen Boydas | The Good, The Bad, and The Ugly of Modelling Intramolecular Magnetic Coupling: Cobalt-Semiquinone-based Valence Tautomers |
| P266 | Maria Drosou | EPR Spectroscopy of Cu(II) Complexes: Prediction of g-Tensors Using Density Functional Theory |
| P267 | Patrik Zielinski | Excited states, calculated with second-order approximate internally contracted multireference coupled cluster singles and doubles (icMRCC2) theory |
| P268 | Tarek Scheele | Investigating the Accuracy of Density Functional Methods for Molecules in Electric Fields |
| P269 | Mario Wolter | SURESOFT - Sustainable Research Software Development and Deployment |
| P270 | Robert Polly | Relativistic multiconfigurational ab initio calculations of Resonant Inelastic X-Ray Scattering (RIXS) maps of actinide compounds |
| P271 | Kosala Amarasinghe | Benchmarking Local Coupled Cluster: Fe-MAN Challenge |
| P272 | Ashour A. Ahmed | Advances in understanding the P binding to mineral surfaces |
| P273 | Bernd Hartke | Catalysis by Electric Fields |
| P274 | Lorenz Grünewald | Particle-In-Cell Simulations for Optical Magnetic Field Spectroscopy |
| P275 | Jamoliddin Khanifaev | Predicting anharmonicity constants using machine learning |
| P276 | Johannes Gorges | A benchmark set of association (free) energies of supramolecular complexes with heavy main group elements |
| P277 | Dennis Dombrowski | Redesigning DFT/MRCI: Improving on doubly excited states |
| P278 | Pascal Krause | Shining Light on Optical Excitations in Many-Electron Systems |
| P279 | Benjamin Schröder | Right for the right reasons: theoretical (ro)vibrational spectroscopy for small to medium sized molecules |
| P280 | Robert Treß | A combination of Frozen Density Embedding with Pair Natural Orbitals |
| P281 | Severine Rupp | Studying Excited States Involved in Photochemical Nitrogen Splitting |
| P282 | Penelope Pesara | Increasing the Efficiency for the Calculation of Reaction Energy Profiles with Embedding Schemes: The Rubisco Reaction as a Case Study |
| P283 | Juan Reino González | Dynamics of fragmentation and isomerization of small cations in gas phase |
| P284 | Shashank V. Rao | Development of ab-initio ligand field theory for extended active spaces using a partitioning method |
| P285 | Evgeniy V. Gromov | Mechanism of chromophore tuning in photoactive and fluorescent proteins |
| P286 | Kesha Sorathia | A local correlation method for periodic systems |
| P287 | Oskar Weser | Stochastic GASSCF and Spin purification |
| P288 | Adem Halil Kulahlioglu | Quantum Monte Carlo Algebraic Diagrammatic Construction: QMCADC |
| P289 | Fabian Langkabel | A Quantum-compute Algorithm for the Exact Laser-driven Electron Dynamics in Molecules |
| P290 | Ke Liao | Targeting excited states within the transcorrelated framework |
| P291 | Ricardo Meyrelles | Prediction of Hydroxamic Acid Isomerization Through Mechanistic Studies |
| P292 | Sudip Sasmal | Sum-of-products form of the molecular electronic Hamiltonian and application within the MCTDH method |
| P293 | Seyedehdelaram Jahani | Quantum chemical analysis of electronic structures and properties of polyanilines augmented with orbital correlations |
| P294 | Tlektes Zhanabekova | Benchmarking dissociation energies: study case of 1-naphthol complexes |
| P295 | Julia Haberhauer | Investigation of a PLATICT system as potential molecular motor |
| P296 | Ilyas Türkmen | Incremental expansion of occupied and virtual spaces in correlation calculations using embedding generated domain specific virtuals |