Detalhe da pesquisa
1.
Electronic structure behavior of PbO2, IrO2, and SnO2 metal oxide surfaces (110) with dissociatively adsorbed water molecules as a function of the chemical potential.
J Chem Phys
; 154(7): 074704, 2021 Feb 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-33607881
2.
Establishing the Relationship between Quantum Capacitance and Softness of N-Doped Graphene/Electrolyte Interfaces within the Density Functional Theory Grand Canonical Kohn-Sham Formalism.
J Phys Chem A
; 124(3): 573-581, 2020 Jan 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-31876420
3.
Hydrogen bonds in methane-water clusters.
Phys Chem Chem Phys
; 18(34): 23508-15, 2016 Aug 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-27492605
4.
Sensing polarization effects through the analysis of the effective C6 dispersion coefficients in NaCl solutions.
J Chem Phys
; 142(1): 014504, 2015 Jan 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25573569
5.
Grid-based algorithm to search critical points, in the electron density, accelerated by graphics processing units.
J Comput Chem
; 35(31): 2272-8, 2014 Dec 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-25345784
6.
Electronic stress as a guiding force for chemical bonding.
Top Curr Chem
; 351: 103-24, 2014.
Artigo
em Inglês
| MEDLINE | ID: mdl-21796514
7.
Hydrodesulfurization of Dibenzothiophene: A Machine Learning Approach.
ChemistryOpen
; : e202400062, 2024 Apr 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-38607955
8.
Photoelectron and computational studies of the copper-nucleoside anionic complexes, Cu(-)(cytidine) and Cu(-)(uridine).
J Chem Phys
; 134(5): 054318, 2011 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-21303131
9.
Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density.
J Chem Phys
; 134(23): 234106, 2011 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-21702549
10.
Synthesis and characterization of a coupled binuclear Cu(I)/Cu(III) complex.
J Am Chem Soc
; 132(31): 10665-7, 2010 Aug 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-20681693
11.
Bonding and magnetism of Fe(6)-(C(6)H(6))(m), m = 1, 2.
J Phys Chem A
; 113(22): 6222-38, 2009 Jun 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-19422210
12.
Using local softness to reveal oxygen participation in redox processes in cathode materials.
J Mol Model
; 24(9): 227, 2018 Aug 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-30094636
13.
Sequential addition of H2O, CH3OH, and NH3 to Al3O3-: a theoretical study.
J Chem Phys
; 126(2): 024309, 2007 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-17228956
14.
Electron binding energies and Dyson orbitals of Al5Om- (m=3,4,5) and Al5O5H2-.
J Chem Phys
; 127(23): 234302, 2007 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-18154377
15.
Metal-Molecule Interactions To Produce Hydrogen: What Do They Have in Common?
J Chem Theory Comput
; 3(3): 706-15, 2007 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-26627388
16.
Are structures with Al-H bonds represented in the photoelectron spectrum of Al3O4H2-?
J Chem Phys
; 124(21): 214304, 2006 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-16774404
17.
Addition of water, methanol, and ammonia to Al3O3- clusters: reaction products, transition states, and electron detachment energies.
J Chem Phys
; 122(21): 214309, 2005 Jun 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-15974740
18.
Cluster size selectivity in the product distribution of ethene dehydrogenation on niobium clusters.
J Phys Chem A
; 109(32): 7046-56, 2005 Aug 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-16834067