| 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 | 1300 | 2020 |
| 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 |
| 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 | 1105 | 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 | 245 | 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 | 142 | 2018 |
| 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 | 73 | 2020 |
| 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 | 65 | 2020 |
| 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 | 55 | 2021 |
| Accelerating quantum computations of chemistry through regularized compressed double factorization O Oumarou, M Scheurer, RM Parrish, EG Hohenstein, C Gogolin Quantum 8, 1371, 2024 | 37 | 2024 |
| 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 |
| 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 | 34 | 2019 |
| 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 | 33 | 2018 |
| Tailored and externally corrected coupled cluster with quantum inputs M Scheurer, GLR Anselmetti, O Oumarou, C Gogolin, NC Rubin Journal of Chemical Theory and Computation 20 (12), 5068-5093, 2024 | 25 | 2024 |
| 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 | 23 | 2021 |
| KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory R Remme, T Kaczun, M Scheurer, A Dreuw, FA Hamprecht The Journal of Chemical Physics 159 (14), 2023 | 22 | 2023 |
| 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 | 17 | 2023 |
| 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 | 16 | 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 | 15 | 2021 |
| 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 | 12 | 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 | 12 | 2020 |
Andreas DreuwInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Heidelberg, GermanyVerified email at uni-heidelberg.de
