| 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 | 638 | 2021 |
| PSI4 1.4: Open-source software for high-throughput quantum chemistry DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ... The Journal of chemical physics 152 (18), 2020 | 584 | 2020 |
| Recent developments in the PySCF program package Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ... The Journal of chemical physics 153 (2), 2020 | 576 | 2020 |
| NAMD goes quantum: an integrative suite for hybrid simulations MCR Melo, RC Bernardi, T Rudack, M Scheurer, C Riplinger, JC Phillips, ... Nature methods 15 (5), 351-354, 2018 | 184 | 2018 |
| PyContact: rapid, customizable, and visual analysis of noncovalent interactions in MD simulations M Scheurer, P Rodenkirch, M Siggel, RC Bernardi, K Schulten, ... Biophysical journal 114 (3), 577-583, 2018 | 90 | 2018 |
| adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods MF Herbst, M Scheurer, T Fransson, DR Rehn, A Dreuw Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (6), e1462, 2020 | 52 | 2020 |
| VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments Z Rinkevicius, X Li, O Vahtras, K Ahmadzadeh, M Brand, M Ringholm, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (5), e1457, 2020 | 44 | 2020 |
| Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems M Scheurer, MF Herbst, P Reinholdt, JMH Olsen, A Dreuw, J Kongsted Journal of Chemical Theory and Computation 14 (9), 4870-4883, 2018 | 31 | 2018 |
| CPPE: An Open-Source C++ and Python Library for Polarizable Embedding M Scheurer, P Reinholdt, E Kjellgren, JMH Olsen, A Dreuw, J Kongsted Journal of Chemical Theory and Computation, 2019 | 27 | 2019 |
| Quantum chemistry common driver and databases (QCDB) and quantum chemistry engine (QCEngine): Automation and interoperability among computational chemistry programs DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ... The Journal of chemical physics 155 (20), 2021 | 26 | 2021 |
| Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions DR Rehn, Z Rinkevicius, MF Herbst, X Li, M Scheurer, M Brand, ... Wiley Interdisciplinary Reviews: Computational Molecular Science, e1528, 2021 | 19 | 2021 |
| 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 | 19 | 2020 |
| Selective Modification for Red‐Shifted Excitability: A Small Change in Structure, a Huge Change in Photochemistry Y Becker, S Roth, M Scheurer, A Jakob, DA Gacek, PJ Walla, A Dreuw, ... Chemistry–A European Journal 27 (6), 2212-2218, 2021 | 12 | 2021 |
| Efficient open-source implementations of linear-scaling polarizable embedding: Use octrees to save the trees M Scheurer, P Reinholdt, JMH Olsen, A Dreuw, J Kongsted Journal of Chemical Theory and Computation 17 (6), 3445-3454, 2021 | 11 | 2021 |
| Complex excited state polarizabilities in the ADC/ISR framework M Scheurer, T Fransson, P Norman, A Dreuw, DR Rehn The Journal of Chemical Physics 153 (7), 2020 | 10 | 2020 |
| Efficient quantum analytic nuclear gradients with double factorization EG Hohenstein, O Oumarou, R Al-Saadon, GLR Anselmetti, M Scheurer, ... The Journal of Chemical Physics 158 (11), 2023 | 8 | 2023 |
| Accelerating quantum computations of chemistry through regularized compressed double factorization O Oumarou, M Scheurer, RM Parrish, EG Hohenstein, C Gogolin arXiv preprint arXiv:2212.07957, 2022 | 8 | 2022 |
| Rethinking uncaging: a new antiaromatic photocage driven by a gain of resonance energy V Hermanns, M Scheurer, NF Kersten, C Abdellaoui, J Wachtveitl, ... Chemistry–A European Journal 27 (56), 14121-14127, 2021 | 8 | 2021 |
| Molecular Mechanism of Flavin Photoprotection by Archaeal Dodecin: Photoinduced Electron Transfer and Mg2+-Promoted Proton Transfer M Scheurer, D Brisker-Klaiman, A Dreuw The Journal of Physical Chemistry B 121 (46), 10457-10466, 2017 | 8 | 2017 |
| Magnetic circular dichroism within the algebraic diagrammatic construction scheme of the polarization propagator up to third order DA Fedotov, M Scott, M Scheurer, DR Rehn, A Dreuw, S Coriani The Journal of Chemical Physics 157 (17), 2022 | 4 | 2022 |
Andreas DreuwInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Heidelberg, GermanyVerified email at uni-heidelberg.de
