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1.
A variance-based optimization for determining ground and excited N-electron wave functions within the doubly occupied configuration interaction scheme.
J Chem Phys
; 160(16)2024 Apr 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-38656446
2.
Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method.
J Chem Phys
; 159(12)2023 Sep 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-38127377
3.
Generalized spin σ-SCF method.
J Chem Phys
; 159(21)2023 Dec 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-38047509
4.
Influence of the N-representability conditions on the variational determination of two-electron reduced density matrices for ground and excited N-electron states in the doubly occupied configuration interaction space.
J Chem Phys
; 157(20): 204103, 2022 Nov 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-36456222
5.
Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction framework: Treatments of triplet N-electron systems.
J Chem Phys
; 157(1): 014102, 2022 Jul 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-35803816
6.
Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space: A dispersion operator approach.
J Chem Phys
; 154(22): 224104, 2021 Jun 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-34241224
7.
Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme: An extension to the study of open-shell systems.
J Chem Phys
; 153(8): 084101, 2020 Aug 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-32872851
8.
Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands.
Inorg Chem
; 58(4): 2550-2557, 2019 Feb 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-30694654
9.
Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions.
J Chem Phys
; 150(16): 164106, 2019 Apr 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-31042927
10.
Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands.
Inorg Chem
; 57(13): 7763-7769, 2018 Jul 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-29894170
11.
Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions.
J Chem Phys
; 149(19): 194105, 2018 Nov 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-30466273
12.
Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions.
J Chem Phys
; 148(2): 024105, 2018 Jan 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-29331147
13.
Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach.
Chemphyschem
; 17(18): 2881-9, 2016 Sep 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-27381271
14.
Spin contamination-free N-electron wave functions in the excitation-based configuration interaction treatment.
J Chem Phys
; 145(1): 014109, 2016 Jul 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-27394101
15.
Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions.
J Chem Phys
; 143(10): 104106, 2015 Sep 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-26374017
16.
Configuration interaction wave functions: a seniority number approach.
J Chem Phys
; 140(23): 234103, 2014 Jun 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-24952519
17.
A hybrid configuration interaction treatment based on seniority number and excitation schemes.
J Chem Phys
; 141(24): 244118, 2014 Dec 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-25554144
18.
Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory.
Phys Chem Chem Phys
; 15(24): 9594-604, 2013 Jun 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-23670561
19.
Orbital localization criterion as a complementary tool in the bonding analysis by means of electron localization function: study of the Si(n)(BH)(5-n)(2-) (n = 0-5) clusters.
J Phys Chem A
; 117(48): 12953-8, 2013 Dec 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-24229348
20.
Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions.
J Chem Phys
; 139(8): 084103, 2013 Aug 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-24006970