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Philipp Marquetand
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OpenMolcas: From source code to insight
I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 15 (11), 5925-5964, 2019
7462019
Photoluminescence and conductivity of self‐assembled π–π stacks of perylene bisimide dyes
Z Chen, V Stepanenko, V Dehm, P Prins, LDA Siebbeles, J Seibt, ...
Chemistry–A European Journal 13 (2), 436-449, 2007
6652007
SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings
M Richter, P Marquetand, J González-Vázquez, I Sola, L González
Journal of chemical theory and computation 7 (5), 1253-1258, 2011
4992011
Machine learning molecular dynamics for the simulation of infrared spectra
M Gastegger, J Behler, P Marquetand
Chemical science 8 (10), 6924-6935, 2017
4872017
Nonadiabatic dynamics: The SHARC approach
S Mai, P Marquetand, L González
Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (6), e1370, 2018
3632018
wACSF—Weighted atom-centered symmetry functions as descriptors in machine learning potentials
M Gastegger, L Schwiedrzik, M Bittermann, F Berzsenyi, P Marquetand
The Journal of chemical physics 148 (24), 2018
2862018
Machine learning for electronically excited states of molecules
J Westermayr, P Marquetand
Chemical Reviews 121 (16), 9873-9926, 2020
2842020
A general method to describe intersystem crossing dynamics in trajectory surface hopping
S Mai, P Marquetand, L González
International Journal of Quantum Chemistry 115 (18), 1215-1231, 2015
2842015
Efficient and flexible computation of many-electron wave function overlaps
F Plasser, M Ruckenbauer, S Mai, M Oppel, P Marquetand, L González
Journal of chemical theory and computation 12 (3), 1207-1219, 2016
1852016
On the geometry dependence of molecular dimer spectra with an application to aggregates of perylene bisimide
J Seibt, P Marquetand, V Engel, Z Chen, V Dehm, F Würthner
Chemical physics 328 (1-3), 354-362, 2006
1842006
The origin of efficient triplet state population in sulfur-substituted nucleobases
S Mai, M Pollum, L Martínez-Fernández, N Dunn, P Marquetand, I Corral, ...
Nature communications 7 (1), 13077, 2016
1782016
Machine learning enables long time scale molecular photodynamics simulations
J Westermayr, M Gastegger, MFSJ Menger, S Mai, L González, ...
Chemical science 10 (35), 8100-8107, 2019
1762019
Femtosecond intersystem crossing in the DNA nucleobase cytosine
M Richter, P Marquetand, J Gonzalez-Vazquez, I Sola, L González
The Journal of Physical Chemistry Letters 3 (21), 3090-3095, 2012
1752012
Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics
J Westermayr, M Gastegger, P Marquetand
The journal of physical chemistry letters 11 (10), 3828-3834, 2020
1492020
Intersystem crossing pathways in the noncanonical nucleobase 2-thiouracil: A time-dependent picture
S Mai, P Marquetand, L González
The journal of physical chemistry letters 7 (11), 1978-1983, 2016
1442016
High-dimensional neural network potentials for organic reactions and an improved training algorithm
M Gastegger, P Marquetand
Journal of chemical theory and computation 11 (5), 2187-2198, 2015
1362015
Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics
M Richter, S Mai, P Marquetand, L González
Physical Chemistry Chemical Physics 16 (44), 24423-24436, 2014
1152014
Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes
BFE Curchod, C Rauer, P Marquetand, L González, TJ Martínez
The Journal of Chemical Physics 144 (10), 2016
1072016
Singlet and triplet excited‐state dynamics study of the keto and enol tautomers of cytosine
S Mai, P Marquetand, M Richter, J González‐Vázquez, L González
ChemPhysChem 14 (13), 2920-2931, 2013
1062013
Electronic and structural elements that regulate the excited-state dynamics in purine nucleobase derivatives
CE Crespo-Hernández, L Martínez-Fernández, C Rauer, C Reichardt, ...
Journal of the American Chemical Society 137 (13), 4368-4381, 2015
1022015
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