| 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 |
