Detalhe da pesquisa
1.
Self-Consistent-Field Method for Correlated Many-Electron Systems with an Entropic Cumulant Energy.
Phys Rev Lett
; 128(1): 013001, 2022 Jan 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35061466
2.
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Phys Chem Chem Phys
; 24(47): 28700-28781, 2022 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36269074
3.
Origin of the Enhanced Binding Capability toward Axial Nitrogen Bases of Ni(II) Porphyrins Bearing Electron-Withdrawing Substituents: An Electronic Structure and Bond Energy Analysis.
Inorg Chem
; 59(16): 11528-11541, 2020 Aug 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-32799514
4.
Density functional approximations for orbital energies and total energies of molecules and solids.
J Chem Phys
; 149(5): 054105, 2018 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-30089375
5.
Light-induced water splitting by titanium-tetrahydroxide: a computational study.
Phys Chem Chem Phys
; 17(31): 20308-21, 2015 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26190017
6.
Real-space representation of electron correlation in π-conjugated systems.
J Chem Phys
; 142(20): 204311, 2015 May 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-26026451
7.
Solvent induced enhancement of enantiomeric excess: a case study of the Henry reaction with cinchona thiourea as the catalyst.
Phys Chem Chem Phys
; 16(16): 7315-23, 2014 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-24622994
8.
The importance of large-amplitude motions for the interpretation of mid-infrared vibrational absorption and circular dichroism spectra: 6,6'-dibromo-[1,1'-binaphthalene]-2,2'-diol in dimethyl sulfoxide.
J Phys Chem A
; 118(26): 4766-77, 2014 Jul 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-24906021
9.
A frontier orbital study with ab initio molecular dynamics of the effects of solvation on chemical reactivity: solvent-induced orbital control in FeO-activated hydroxylation reactions.
J Am Chem Soc
; 135(24): 8857-67, 2013 Jun 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-23634772
10.
Assessment of density functional methods for reaction energetics: iridium-catalyzed water oxidation as case study.
J Comput Chem
; 34(10): 870-8, 2013 Apr 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-23281098
11.
Hydroxylation catalysis by mononuclear and dinuclear iron oxo catalysts: a methane monooxygenase model system versus the Fenton reagent Fe(IV)O(H2O)5(2+).
Inorg Chem
; 51(1): 63-75, 2012 Jan 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-22221279
12.
Understanding solvent effects in vibrational circular dichroism spectra: [1,1'-binaphthalene]-2,2'-diol in dichloromethane, acetonitrile, and dimethyl sulfoxide solvents.
J Phys Chem A
; 116(32): 8366-73, 2012 Aug 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-22823285
13.
On the equivalence of conformational and enantiomeric changes of atomic configuration for vibrational circular dichroism signs.
J Phys Chem A
; 116(13): 3454-64, 2012 Apr 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-22380601
14.
Secondary Kinetic Peak in the Kohn-Sham Potential and Its Connection to the Response Step.
J Chem Theory Comput
; 18(8): 4762-4773, 2022 Aug 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-35895974
15.
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.
Artigo
em Inglês
| MEDLINE | ID: mdl-21735451
16.
Cu(bipy)2+/TEMPO-catalyzed oxidation of alcohols: radical or nonradical mechanism?
Inorg Chem
; 50(23): 11896-904, 2011 Dec 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-22050120
17.
Signatures of counter-ion association and hydrogen bonding in vibrational circular dichroism spectra.
Phys Chem Chem Phys
; 13(19): 8811-25, 2011 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-21465018
18.
On the origin dependence of the angle made by the electric and magnetic vibrational transition dipole moment vectors.
Phys Chem Chem Phys
; 13(36): 16126-9, 2011 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-21842037
19.
An abiotic analogue of the diiron(IV)oxo "diamond core" of soluble methane monooxygenase generated by direct activation of O2 in aqueous Fe(II)/EDTA solutions: thermodynamics and electronic structure.
Phys Chem Chem Phys
; 13(33): 15272-82, 2011 Sep 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-21776512
20.
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.
Artigo
em Inglês
| MEDLINE | ID: mdl-27448910