Takip et
Maximilian Scheurer
Maximilian Scheurer
Covestro Deutschland AG
covestro.com üzerinde doğrulanmış e-posta adresine sahip - Ana Sayfa
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
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
2132020
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
1652020
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
1432021
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
1142018
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
582018
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
262020
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
212018
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
152020
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
152019
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
102020
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
82021
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
72021
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
72017
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
52021
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
52020
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
42021
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
22021
The Rupture Mechanism of Rubredoxin Is More Complex Than Previously Thought
M Scheurer, A Dreuw, M Head-Gordon, T Stauch
Chemical Science, 2020
22020
Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme
M Scheurer
Springer Fachmedien Wiesbaden, 2020
22020
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
2022
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