Takip et
Maximilian Scheurer
Maximilian Scheurer
Covestro Deutschland AG
covestro.com üzerinde doğrulanmış e-posta adresine sahip - Ana Sayfa
Alıntı yapanlar
Alıntı yapanlar
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), 184108, 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), 024109, 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), 084801, 2021
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
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
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
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
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
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
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
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational …
DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ...
The Journal of Chemical Physics 155 (20), 204801, 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
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
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
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), 074112, 2020
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
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
The Rupture Mechanism of Rubredoxin Is More Complex Than Previously Thought
M Scheurer, A Dreuw, M Head-Gordon, T Stauch
Chemical Science, 2020
Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme
M Scheurer
Springer Fachmedien Wiesbaden, 2020
Magnetic circular dichroism within the Algebraic Diagrammatic Construction scheme of the polarisation propagator up to third order
DA Fedotov, M Scott, M Scheurer, DR Rehn, A Dreuw, S Coriani
arXiv preprint arXiv:2203.11344, 2022
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