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Markus Reiher
Markus Reiher
Professor of Theoretical Chemistry, ETH Zurich
Dirección de correo verificada de phys.chem.ethz.ch - Página principal
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MOLCAS 7: the next generation
F Aquilante, L De Vico, N Ferré, G Ghigo, P Malmqvist, P Neogrády, ...
Journal of computational chemistry 31 (1), 224-247, 2010
17212010
MOLCAS 7: the next generation
F Aquilante, L De Vico, N Ferré, G Ghigo, P Malmqvist, P Neogrády, ...
Journal of computational chemistry 31 (1), 224-247, 2010
17212010
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ...
Journal of computational chemistry 37 (5), 506-541, 2016
14502016
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ...
Journal of computational chemistry 37 (5), 506-541, 2016
14502016
Reparameterization of hybrid functionals based on energy differences of states of different multiplicity
M Reiher, O Salomon, B Artur Hess
Theoretical Chemistry Accounts 107, 48-55, 2001
14242001
Quantum electrodynamics
W Greiner, J Reinhardt
Springer Science & Business Media, 2013
9652013
The generalized douglas–kroll transformation
A Wolf, M Reiher, BA Hess
The Journal of chemical physics 117 (20), 9215-9226, 2002
7532002
Elucidating reaction mechanisms on quantum computers
M Reiher, N Wiebe, KM Svore, D Wecker, M Troyer
Proceedings of the national academy of sciences 114 (29), 7555-7560, 2017
7332017
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
7192019
Quantum chemical calculation of vibrational spectra of large molecules—Raman and IR spectra for Buckminsterfullerene
J Neugebauer, M Reiher, C Kind, BA Hess
Journal of computational chemistry 23 (9), 895-910, 2002
6582002
Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess transformation up to arbitrary order
M Reiher, A Wolf
The Journal of chemical physics 121 (22), 10945-10956, 2004
6372004
Relativistic quantum chemistry: the fundamental theory of molecular science
M Reiher, A Wolf
John Wiley & Sons, 2015
6292015
Assertion and validation of the performance of the functional for the first transition metal row and the G2 test set
O Salomon, M Reiher, BA Hess
The Journal of chemical physics 117 (10), 4729-4737, 2002
6052002
MOLPRO, version 2010.1, a package of ab initio programs
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
See http://www. molpro. net, 2010
594*2010
Exact decoupling of the Dirac Hamiltonian. I. General theory
M Reiher, A Wolf
The Journal of chemical physics 121 (5), 2037-2047, 2004
5422004
Theoretical Study of the Fe(phen)2(NCS)2 Spin-Crossover Complex with Reparametrized Density Functionals
M Reiher
Inorganic chemistry 41 (25), 6928-6935, 2002
4882002
MOLPRO, version 2012.1, a package of ab initio programs
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
See http://www. molpro. net, 2012
3972012
MOLPRO, version 2015.1, a package of ab initio programs
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
University of Cardiff Chemistry Consultants (UC3): Cardiff, Wales, UK, 2015
3292015
Modern quantum chemistry with [Open] Molcas
F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ...
The Journal of chemical physics 152 (21), 2020
3262020
Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistry
M Reiher
Theoretical Chemistry Accounts 116 (1), 241-252, 2006
2902006
El sistema no puede realizar la operación en estos momentos. Inténtalo de nuevo más tarde.
Artículos 1–20