Detalhe da pesquisa
1.
Generalized Foldy-Wouthuysen transformation for relativistic two-component methods: Systematic analysis of two-component Hamiltonians.
J Comput Chem
; 45(9): 523-535, 2024 Apr 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-37997192
2.
2-Aryl-3H-1,3-Benzazaphosphole Oxides: Synthesis, Optical Properties, and Excited State Intramolecular Proton Transfer.
Chemistry
; 30(33): e202400807, 2024 Jun 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-38590165
3.
Solvent effects in four-component relativistic electronic structure theory based on the reference interaction-site model.
J Comput Chem
; 44(1): 5-14, 2023 Jan 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-36190170
4.
Synthesis, Structure, and Redox and Optical Properties of 5,10,15,20-Tetraaryl-5-azaporphyrinium Salts.
Chemistry
; 29(61): e202302148, 2023 Nov 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-37559155
5.
Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory.
J Chem Phys
; 159(5)2023 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-37530107
6.
Computational Analysis of the SARS-CoV-2 RBD-ACE2-Binding Process Based on MD and the 3D-RISM Theory.
J Chem Inf Model
; 62(11): 2889-2898, 2022 06 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-35583118
7.
A computational method to simulate global conformational changes of proteins induced by cosolvent.
J Comput Chem
; 42(8): 552-563, 2021 03 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-33433010
8.
Doubly Strapped Redox-Switchable 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoids: Promising Platforms for the Evaluation of Paratropic and Diatropic Ring-Current Effects.
J Org Chem
; 86(3): 2283-2296, 2021 Feb 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-33411514
9.
Effect of Molecular Orientational Correlations on Solvation Free Energy Computed by Reference Interaction Site Model Theory.
J Chem Inf Model
; 59(9): 3770-3781, 2019 09 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-31408604
10.
Distinct ionic adsorption sites in defective Prussian blue: a 3D-RISM study.
Phys Chem Chem Phys
; 21(40): 22569-22576, 2019 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31588931
11.
Three-Dimensional Reference Interaction Site Model Self-Consistent Field Study on the Coordination Structure and Excitation Spectra of Cu(II)-Water Complexes in Aqueous Solution.
J Phys Chem A
; 123(15): 3344-3354, 2019 Apr 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-30896166
12.
Response to "Comment on 'Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory'" [J. Chem. Phys. 160, 187101 (2024)].
J Chem Phys
; 160(18)2024 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-38739036
13.
A computational scheme of pKa values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme.
Phys Chem Chem Phys
; 20(43): 27272-27279, 2018 Nov 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-30167611
14.
Direct and Regioselective Amination of ß-Unsubstituted 5,15-Diazaporphyrins with Amines: A Convenient Route to Near-Infrared-Responsive Diazaporphyrin Sensitizers.
Angew Chem Int Ed Engl
; 57(14): 3797-3800, 2018 03 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-29396907
15.
Solvatochromism and preferential solvation of Brooker's merocyanine in water-methanol mixtures.
J Comput Chem
; 38(28): 2411-2419, 2017 10 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-28762242
16.
Syntheses, Properties, and Catalytic Activities of Metal(II) Complexes and Free Bases of Redox-Switchable 20π, 19π, and 18π 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoids.
Chemistry
; 23(64): 16364-16373, 2017 Nov 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-28895212
17.
Redox-Switchable 20π-, 19π-, and 18π-Electron 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoid Nickel(II) Complexes.
Angew Chem Int Ed Engl
; 55(6): 2235-8, 2016 Feb 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-26749384
18.
Three-dimensional reference interaction site model self-consistent field analysis of solvent and substituent effects on the absorption spectra of Brooker's merocyanine.
J Comput Chem
; 36(22): 1655-63, 2015 Aug 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-26149347
19.
Optical, electrochemical, and magnetic properties of pyrrole- and thiophene-bridged 5,15-diazaporphyrin dimers.
Chemistry
; 21(5): 2003-10, 2015 Jan 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-25429923
20.
Theoretical analysis of co-solvent effect on the proton transfer reaction of glycine in a water-acetonitrile mixture.
J Chem Phys
; 142(20): 204103, 2015 May 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-26026430