Detalhe da pesquisa
1.
Entropic Effects on the Aqueous Microsolvation of Protonated Glycine and Protonated ß-Alanine. Hybrid Density Functional Theory Born-Oppenheimer Molecular Dynamics Studies.
J Phys Chem A
; 127(8): 1803-1817, 2023 Mar 02.
Artigo
Inglês
| MEDLINE | ID: mdl-36790739
2.
Ammonia Solvation vs Aqueous Solvation of Samarium Diiodide. A Theoretical and Experimental Approach to Understanding Bond Activation Upon Coordination to Sm(II).
J Org Chem
; 87(3): 1689-1697, 2022 Feb 04.
Artigo
Inglês
| MEDLINE | ID: mdl-34775764
3.
Solving the CH_{4}
Phys Rev Lett
; 124(5): 056001, 2020 Feb 07.
Artigo
Inglês
| MEDLINE | ID: mdl-32083927
4.
Experimental and Theoretical Studies on the Aqueous Solvation and Reactivity of SmCl2 and Comparison with SmBr2 and SmI2.
Inorg Chem
; 58(20): 13927-13932, 2019 Oct 21.
Artigo
Inglês
| MEDLINE | ID: mdl-31584813
5.
Symmetric dissociation of the water molecule with truncation energy error. A benchmark study.
Phys Chem Chem Phys
; 21(9): 4953-4964, 2019 Feb 27.
Artigo
Inglês
| MEDLINE | ID: mdl-30758017
6.
Experimental and Theoretical Studies on the Implications of Halide-Dependent Aqueous Solvation of Sm(II).
J Am Chem Soc
; 140(48): 16731-16739, 2018 12 05.
Artigo
Inglês
| MEDLINE | ID: mdl-30412400
7.
Aqueous Solvation of SmI3: A Born-Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach.
Inorg Chem
; 57(5): 2843-2850, 2018 Mar 05.
Artigo
Inglês
| MEDLINE | ID: mdl-29424528
8.
Hydration of CH3HgOH and CH3HgCl compared to HgCl2, HgClOH, and Hg(OH)2: A DFT microsolvation cluster approach.
J Chem Phys
; 149(14): 144301, 2018 Oct 14.
Artigo
Inglês
| MEDLINE | ID: mdl-30316272
9.
Theoretical study of the solvation of HgCl2, HgClOH, Hg(OH)2 and HgCl3(-): a density functional theory cluster approach.
Phys Chem Chem Phys
; 13(37): 16772-9, 2011 Oct 06.
Artigo
Inglês
| MEDLINE | ID: mdl-21860852
10.
Theoretical determination of half-wave potentials for phenanthroline-, bipyridine-, acetylacetonate-, and glycinate-containing copper (II) complexes.
J Mol Model
; 26(7): 191, 2020 Jul 02.
Artigo
Inglês
| MEDLINE | ID: mdl-32617735
11.
Proton donor effects on the reactivity of SmI2. Experimental and theoretical studies on methanol solvation vs. aqueous solvation.
Dalton Trans
; 49(23): 7897-7902, 2020 Jun 21.
Artigo
Inglês
| MEDLINE | ID: mdl-32483561
12.
Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function.
J Phys Chem A
; 113(31): 9014-21, 2009 Aug 06.
Artigo
Inglês
| MEDLINE | ID: mdl-19719306
13.
Bi- and tridentate stannylphosphines and their coordination to low-valent platinum.
Dalton Trans
; 48(42): 15896-15905, 2019 Nov 14.
Artigo
Inglês
| MEDLINE | ID: mdl-31552976
14.
Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule.
J Chem Theory Comput
; 10(12): 5286-96, 2014 Dec 09.
Artigo
Inglês
| MEDLINE | ID: mdl-26583212
15.
Electronic charge density analysis of Li-doped polyacetylene: molecular vs periodic descriptions and nature of Li-to-chain bonding.
J Phys Chem B
; 117(2): 725-30, 2013 Jan 17.
Artigo
Inglês
| MEDLINE | ID: mdl-23259816
16.
Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: a systematic assessment for polydiacetylene and polybutatriene oligomers.
J Chem Phys
; 128(11): 114108, 2008 Mar 21.
Artigo
Inglês
| MEDLINE | ID: mdl-18361555
17.
Multireference quantum Monte Carlo study of the O4 molecule.
Phys Rev Lett
; 99(15): 153001, 2007 Oct 12.
Artigo
Inglês
| MEDLINE | ID: mdl-17995160
18.
A new nonsymmetric as (OH)3 species. Comparison with the known C3 species and themochemistry at the HF, DFT(B3LYP), MP2, MP4, and CCSD(T) levels of theory.
J Phys Chem A
; 110(24): 7637-41, 2006 Jun 22.
Artigo
Inglês
| MEDLINE | ID: mdl-16774208
19.
Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: spectroscopy of the copper atom.
J Chem Phys
; 123(9): 94102, 2005 Sep 01.
Artigo
Inglês
| MEDLINE | ID: mdl-16164336
20.
Systematic ab initio calculations on the energetics and stability of covalent O4.
J Chem Phys
; 120(21): 10084-8, 2004 Jun 01.
Artigo
Inglês
| MEDLINE | ID: mdl-15268030