| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 1254 | 2021 |
| CREST—A program for the exploration of low-energy molecular chemical space P Pracht, S Grimme, C Bannwarth, F Bohle, S Ehlert, G Feldmann, ... The Journal of Chemical Physics 160 (11), 2024 | 394 | 2024 |
| Advances in quantum mechanochemistry: electronic structure methods and force analysis T Stauch, A Dreuw Chemical Reviews 116 (22), 14137-14180, 2016 | 218 | 2016 |
| Strain visualization for strained macrocycles CE Colwell, TW Price, T Stauch, R Jasti Chemical Science 11 (15), 3923-3930, 2020 | 126 | 2020 |
| A Multi-Resolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography S Liu, J Li, KC Bennett, B Ganoe, T Stauch, M Head-Gordon, A Hexemer, ... The journal of physical chemistry letters 10, 4558-4565, 2019 | 80 | 2019 |
| Quantum chemical strain analysis for mechanochemical processes T Stauch, A Dreuw Accounts of Chemical Research 50 (4), 1041-1048, 2017 | 63 | 2017 |
| A quantitative quantum-chemical analysis tool for the distribution of mechanical force in molecules T Stauch, A Dreuw The Journal of Chemical Physics 140 (13), 2014 | 60 | 2014 |
| Nitrile-substituted 2-(oxazolinyl)-phenols: minimalistic excited-state intramolecular proton transfer (ESIPT)-based fluorophores D Göbel, D Duvinage, T Stauch, BJ Nachtsheim Journal of Materials Chemistry C 8 (27), 9213-9225, 2020 | 52 | 2020 |
| Knots “choke off” polymers upon stretching T Stauch, A Dreuw Angewandte Chemie International Edition 55 (2), 811-814, 2016 | 46 | 2016 |
| Modeling molecules under pressure with Gaussian potentials M Scheurer, A Dreuw, E Epifanovsky, M Head-Gordon, T Stauch Journal of chemical theory and computation 17 (1), 583-597, 2020 | 37 | 2020 |
| A mechanochemical model for the simulation of molecules and molecular crystals under hydrostatic pressure T Stauch The Journal of Chemical Physics 153 (13), 2020 | 37 | 2020 |
| On the use of different coordinate systems in mechanochemical force analyses T Stauch, A Dreuw The Journal of chemical physics 143 (7), 2015 | 34 | 2015 |
| Force-induced retro-click reaction of triazoles competes with adjacent single-bond rupture T Stauch, A Dreuw Chemical Science 8 (8), 5567-5575, 2017 | 33 | 2017 |
| Twist and Return−Induced Ring Strain Triggers Quick Relaxation of a (Z)-Stabilized Cyclobisazobenzene C Slavov, C Yang, AH Heindl, T Stauch, HA Wegner, A Dreuw, ... The Journal of Physical Chemistry Letters 9 (16), 4776-4781, 2018 | 29 | 2018 |
| Boosting quantum yields and circularly polarized luminescence of penta-and hexahelicenes by doping with two BN-groups Y Appiarius, S Míguez-Lago, P Puylaert, N Wolf, S Kumar, M Molkenthin, ... Chemical Science 15 (2), 466-476, 2024 | 28 | 2024 |
| Quantum Chemical Modeling of Pressure‐Induced Spin Crossover in Octahedral Metal‐Ligand Complexes T Stauch, R Chakraborty, M Head‐Gordon ChemPhysChem 20 (21), 2742-2747, 2019 | 24 | 2019 |
| Substitution Effect on 2-(Oxazolinyl)-phenols and 1,2,5-Chalcogenadiazole-Annulated Derivatives: Emission-Color-Tunable, Minimalistic Excited-State … D Göbel, P Rusch, D Duvinage, T Stauch, NC Bigall, BJ Nachtsheim The Journal of Organic Chemistry 86 (21), 14333-14355, 2021 | 23 | 2021 |
| Quantum chemical modeling of molecules under pressure T Stauch International Journal of Quantum Chemistry 121 (3), e26208, 2021 | 23 | 2021 |
| Predicting the efficiency of photoswitches using force analysis T Stauch, A Dreuw The Journal of Physical Chemistry Letters 7 (7), 1298-1302, 2016 | 21 | 2016 |
| Nano-crystalline precursor formation, stability, and transformation to mullite-type visible-light photocatalysts TM Gesing, MM Murshed, S Schuh, O Thüringer, K Krämer, T Neudecker, ... Journal of Materials Science 57 (41), 19280-19299, 2022 | 20 | 2022 |
Andreas DreuwInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Heidelberg, GermanyVerified email at uni-heidelberg.de
