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1.
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Phys Chem Chem Phys
; 24(47): 28700-28781, 2022 Dec 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-36269074
2.
Embracing local suppression and enhancement of dynamic correlation effects in a CASΠDFT method for efficient description of excited states.
Faraday Discuss
; 224(0): 333-347, 2020 Dec 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-32945307
3.
Molecular multibond dissociation with small complete active space augmented by correlation density functionals.
J Chem Phys
; 152(20): 204118, 2020 May 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-32486680
4.
Complete active space and corrected density functional theories helping each other to describe vertical electronic π â π* excitations in prototype multiple-bonded molecules.
J Chem Phys
; 151(2): 024111, 2019 Jul 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-31301716
5.
Reproducing benchmark potential energy curves of molecular bond dissociation with small complete active space aided with density and density-matrix functional corrections.
J Chem Phys
; 151(16): 164122, 2019 Oct 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-31675879
6.
Counterpoise correction is not useful for short and Van der Waals distances but may be useful at long range.
J Comput Chem
; 32(13): 2896-901, 2011 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-21735451
7.
Comment on "Kohn-Sham exchange-correlation potentials from second-order reduced density matrices" [J. Chem. Phys. 143, 244116 (2015)].
J Chem Phys
; 145(3): 037101, 2016 Jul 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-27448910
8.
Local Enhancement of Dynamic Correlation in Excited States: Fresh Perspective on Ionicity and Development of Correlation Density Functional Approximation Based on the On-Top Pair Density.
J Phys Chem Lett
; 11(15): 5883-5889, 2020 Aug 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-32589027
9.
A density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation.
J Chem Phys
; 129(16): 164105, 2008 Oct 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-19045245
10.
Nanostructured organosilicon luminophores and their application in highly efficient plastic scintillators.
Sci Rep
; 4: 6549, 2014 Oct 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-25293808
11.
Comparative study of genome divergence in salmonids with various rates of genetic isolation.
Int J Genomics
; 2013: 629543, 2013.
Artículo
en Inglés
| MEDLINE | ID: mdl-23984311
12.
Double excitation effect in non-adiabatic time-dependent density functional theory with an analytic construction of the exchange-correlation kernel in the common energy denominator approximation.
Phys Chem Chem Phys
; 11(22): 4640-6, 2009 Jun 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-19475185
13.
Adiabatic approximation of time-dependent density matrix functional response theory.
J Chem Phys
; 127(21): 214101, 2007 Dec 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-18067343
14.
A simple natural orbital mechanism of "pure" van der Waals interaction in the lowest excited triplet state of the hydrogen molecule.
J Chem Phys
; 124(5): 054115, 2006 Feb 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-16468859
15.
Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory.
J Chem Phys
; 124(21): 214102, 2006 Jun 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-16774393
16.
An improved density matrix functional by physically motivated repulsive corrections.
J Chem Phys
; 122(20): 204102, 2005 May 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-15945708
17.
Asymptotic correction of the exchange-correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations.
J Chem Phys
; 121(2): 655-60, 2004 Jul 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-15260591
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