Detalhe da pesquisa
1.
Modern quantum chemistry with [Open]Molcas.
J Chem Phys
; 152(21): 214117, 2020 Jun 07.
Artigo
Inglês
| MEDLINE | ID: mdl-32505150
2.
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
J Comput Chem
; 37(5): 506-41, 2016 Feb 15.
Artigo
Inglês
| MEDLINE | ID: mdl-26561362
3.
First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order.
J Chem Phys
; 144(20): 204103, 2016 May 28.
Artigo
Inglês
| MEDLINE | ID: mdl-27250275
4.
Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex.
Phys Chem Chem Phys
; 17(22): 14383-92, 2015 Jun 14.
Artigo
Inglês
| MEDLINE | ID: mdl-25767830
5.
Orthogonality of embedded wave functions for different states in frozen-density embedding theory.
J Chem Phys
; 143(16): 164106, 2015 Oct 28.
Artigo
Inglês
| MEDLINE | ID: mdl-26520497
6.
Analytical gradients of the state-average complete active space self-consistent field method with density fitting.
J Chem Phys
; 143(4): 044110, 2015 Jul 28.
Artigo
Inglês
| MEDLINE | ID: mdl-26233110
7.
A two-scale approach to electron correlation in multiconfigurational perturbation theory.
J Comput Chem
; 35(22): 1609-17, 2014 Aug 15.
Artigo
Inglês
| MEDLINE | ID: mdl-25042641
8.
Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex.
J Chem Phys
; 140(17): 174103, 2014 May 07.
Artigo
Inglês
| MEDLINE | ID: mdl-24811621
9.
Attractive electron-electron interactions within robust local fitting approximations.
J Comput Chem
; 34(17): 1486-96, 2013 Jun 30.
Artigo
Inglês
| MEDLINE | ID: mdl-23553369
10.
A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates.
J Chem Theory Comput
; 19(10): 2918-2928, 2023 May 23.
Artigo
Inglês
| MEDLINE | ID: mdl-37115036
11.
Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size.
J Chem Theory Comput
; 19(22): 8258-8272, 2023 Nov 28.
Artigo
Inglês
| MEDLINE | ID: mdl-37882796
12.
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry.
J Chem Theory Comput
; 19(20): 6933-6991, 2023 Oct 24.
Artigo
Inglês
| MEDLINE | ID: mdl-37216210
13.
Self-consistency in frozen-density embedding theory based calculations.
J Chem Phys
; 135(8): 084120, 2011 Aug 28.
Artigo
Inglês
| MEDLINE | ID: mdl-21895172
14.
Strong correlation treated via effective hamiltonians and perturbation theory.
J Chem Phys
; 134(3): 034114, 2011 Jan 21.
Artigo
Inglês
| MEDLINE | ID: mdl-21261337
15.
MOLCAS 7: the next generation.
J Comput Chem
; 31(1): 224-47, 2010 Jan 15.
Artigo
Inglês
| MEDLINE | ID: mdl-19499541
16.
Correction: Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex.
Phys Chem Chem Phys
; 17(20): 13769, 2015 May 28.
Artigo
Inglês
| MEDLINE | ID: mdl-25933248
17.
Generating Cu(II)-oxyl/Cu(III)-oxo species from Cu(I)-alpha-ketocarboxylate complexes and O2: in silico studies on ligand effects and C-H-activation reactivity.
Chemistry
; 15(19): 4886-95, 2009.
Artigo
Inglês
| MEDLINE | ID: mdl-19322769
18.
Reaction mechanism of manganese superoxide dismutase studied by combined quantum and molecular mechanical calculations and multiconfigurational methods.
J Phys Chem B
; 113(17): 6074-86, 2009 Apr 30.
Artigo
Inglês
| MEDLINE | ID: mdl-19344143
19.
Calculation of protein-ligand interaction energies by a fragmentation approach combining high-level quantum chemistry with classical many-body effects.
J Phys Chem B
; 113(32): 11085-94, 2009 Aug 13.
Artigo
Inglês
| MEDLINE | ID: mdl-19618955
20.
Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency.
J Chem Phys
; 130(15): 154107, 2009 Apr 21.
Artigo
Inglês
| MEDLINE | ID: mdl-19388736