受强制性开放获取政策约束的文章 - Thomas Bondo Pedersen了解详情
无法在其他位置公开访问的文章：8 篇
MOLCAS—a software for multiconfigurational quantum chemistry calculations
F Aquilante, TB Pedersen, V Veryazov, R Lindh
Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (2), 143-149, 2013
强制性开放获取政策： Swedish Research Council
Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions
J Bostrom, F Aquilante, TB Pedersen, R Lindh
Journal of chemical theory and computation 5 (6), 1545-1553, 2009
强制性开放获取政策： Swiss National Science Foundation
Redox activity of oxo-bridged iridium dimers in an N, O-donor environment: characterization of remarkably stable Ir (IV, V) complexes
SB Sinha, DY Shopov, LS Sharninghausen, CJ Stein, BQ Mercado, ...
Journal of the American Chemical Society 139 (28), 9672-9683, 2017
强制性开放获取政策： US Department of Energy, Swiss National Science Foundation, European …
Analytical gradients of the state-average complete active space self-consistent field method with density fitting
MG Delcey, TB Pedersen, F Aquilante, R Lindh
The Journal of Chemical Physics 143 (4), 2015
强制性开放获取政策： Swedish Research Council, Research Council of Norway, Government of Italy
Coupled cluster and Møller–Plesset perturbation theory calculations of noncovalent intermolecular interactions using density fitting with auxiliary basis sets from Cholesky …
J Bostrom, M Pitonak, F Aquilante, P Neogrady, TB Pedersen, R Lindh
Journal of Chemical Theory and Computation 8 (6), 1921-1928, 2012
强制性开放获取政策： Swiss National Science Foundation, Swedish Research Council
Comparison of three efficient approximate exact-exchange algorithms: The chain-of-spheres algorithm, pair-atomic resolution-of-the-identity method, and auxiliary density matrix …
E Rebolini, R Izsak, SS Reine, T Helgaker, TB Pedersen
Journal of chemical theory and computation 12 (8), 3514-3522, 2016
强制性开放获取政策： European Commission, Research Council of Norway
Analytical gradients of Hartree–Fock exchange with density fitting approximations
J Boström, F Aquilante, TB Pedersen, R Lindh
Journal of chemical theory and computation 9 (1), 204-212, 2013
强制性开放获取政策： Swedish Research Council
Analytical gradients of the second‐order Møller–Plesset energy using Cholesky decompositions
J Boström, V Veryazov, F Aquilante, T Bondo Pedersen, R Lindh
International Journal of Quantum Chemistry 114 (5), 321-327, 2014
强制性开放获取政策： Swedish Research Council
可在其他位置公开访问的文章：36 篇
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
强制性开放获取政策： Swedish Research Council
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
强制性开放获取政策： US National Science Foundation, US Department of Energy, Swiss National …
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
强制性开放获取政策： US National Science Foundation, US Department of Energy, Swiss National …
Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
F Aquilante, L Gagliardi, TB Pedersen, R Lindh
The Journal of chemical physics 130 (15), 2009
强制性开放获取政策： Swiss National Science Foundation
Density fitting with auxiliary basis sets from Cholesky decompositions
TB Pedersen, F Aquilante, R Lindh
Theoretical Chemistry Accounts 124 (1-2), 1-10, 2009
强制性开放获取政策： Swiss National Science Foundation
Analytical state-average complete-active-space self-consistent field nonadiabatic coupling vectors: Implementation with density-fitted two-electron integrals and application to …
I Fdez. Galván, MG Delcey, TB Pedersen, F Aquilante, R Lindh
Journal of Chemical Theory and Computation 12 (8), 3636-3653, 2016
强制性开放获取政策： Swedish Research Council, Research Council of Norway, Government of Italy
Cholesky decomposition techniques in electronic structure theory
F Aquilante, L Boman, J Boström, H Koch, R Lindh, AS de Merás, ...
Linear-Scaling Techniques in Computational Chemistry and Physics: Methods …, 2011
强制性开放获取政策： Swiss National Science Foundation, Swedish Research Council
Calibration of Cholesky auxiliary basis sets for multiconfigurational perturbation theory calculations of excitation energies
J Boström, MG Delcey, F Aquilante, L Serrano-Andres, TB Pedersen, ...
Journal of chemical theory and computation 6 (3), 747-754, 2010
强制性开放获取政策： Swedish Research Council
Attractive electron–electron interactions within robust local fitting approximations
P Merlot, T Kjærgaard, T Helgaker, R Lindh, F Aquilante, S Reine, ...
Journal of Computational Chemistry 34 (17), 1486-1496, 2013
强制性开放获取政策： Danish Council for Independent Research, Swedish Research Council
Symplectic integration and physical interpretation of time-dependent coupled-cluster theory
TB Pedersen, S Kvaal
The Journal of chemical physics 150 (14), 2019
强制性开放获取政策： European Commission, Research Council of Norway
Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex
L Freitag, S Knecht, SF Keller, MG Delcey, F Aquilante, TB Pedersen, ...
Physical Chemistry Chemical Physics 17 (22), 14383-14392, 2015
强制性开放获取政策： Swedish Research Council, European Commission, Research Council of Norway …
Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems
JMH Olsen, S Reine, O Vahtras, E Kjellgren, P Reinholdt, ...
The Journal of chemical physics 152 (21), 2020
强制性开放获取政策： US Department of Energy, Danish Council for Independent Research, Swedish …
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