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Maximilian Scheurer
Maximilian Scheurer
Covestro Deutschland AG
Verified email at covestro.com - Homepage
Title
Cited by
Cited by
Year
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
8182021
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
7822020
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
7532020
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
2082018
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
1022018
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
562020
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
542020
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
372021
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
312018
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
282019
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
252020
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
192021
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
142021
Accelerating quantum computations of chemistry through regularized compressed double factorization
O Oumarou, M Scheurer, RM Parrish, EG Hohenstein, C Gogolin
Quantum 8, 1371, 2024
132024
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
112021
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
102021
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
102020
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
92023
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
82017
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
62024
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