Detalhe da pesquisa
1.
Cluster-MLP: An Active Learning Genetic Algorithm Framework for Accelerated Discovery of Global Minimum Configurations of Pure and Alloyed Nanoclusters.
J Chem Inf Model
; 63(20): 6192-6197, 2023 10 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-37824704
2.
Nickel Bis(diselenolene) as a Catalyst for Olefin Purification.
Inorg Chem
; 55(20): 10182-10191, 2016 Oct 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-27678083
3.
Mechanism of Ethylene Addition to Nickel Bis(oxothiolene) and Nickel Bis(dioxolene) Complexes.
J Phys Chem A
; 120(38): 7561-8, 2016 Sep 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-27575946
4.
Thermal and photochemical reactivity of manganese tricarbonyl and tetracarbonyl complexes with a bulky diazabutadiene ligand.
Inorg Chem
; 53(8): 4081-8, 2014 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-24689898
5.
Insights into the activity and specificity of Trypanosoma cruzi trans-sialidase from molecular dynamics simulations.
Biochemistry
; 52(21): 3740-51, 2013 May 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-23672572
6.
Substituent effects on non-covalent interactions with aromatic rings: insights from computational chemistry.
Chemphyschem
; 12(17): 3116-30, 2011 Dec 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-21928437
7.
Modelling the binding of HIV-reverse transcriptase and nevirapine: an assessment of quantum mechanical and force field approaches and predictions of the effect of mutations on binding.
Phys Chem Chem Phys
; 12(26): 7117-25, 2010 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-20480085
8.
The effects of perfluorination on carbohydrate-pi interactions: computational studies of the interaction of benzene and hexafluorobenzene with fucose and cyclodextrin.
Phys Chem Chem Phys
; 12(28): 7959-67, 2010 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-20517573
9.
Computational investigation of cobalt and copper bis (oxothiolene) complexes as an alternative for olefin purification.
J Mol Model
; 26(8): 205, 2020 Jul 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-32651713
10.
A unified set of experimental organometallic data used to evaluate modern theoretical methods.
Dalton Trans
; 45(35): 13766-78, 2016 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-27477470
11.
Iron(0) mediated C-H activation of 1-hexyne: a mechanistic study using time-resolved infrared spectroscopy.
Dalton Trans
; 45(31): 12292-6, 2016 Aug 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-27436484
12.
Aromatic interactions modulate the 5'-base selectivity of the DNA-binding autoantibody ED-10.
J Phys Chem B
; 118(21): 5653-9, 2014 May 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-24802982
13.
Broad Transferability of Substituent Effects in π-Stacking Interactions Provides New Insights into Their Origin.
J Chem Theory Comput
; 9(8): 3479-90, 2013 Aug 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-26584104
14.
Physical Nature of Substituent Effects in XH/π Interactions.
J Chem Theory Comput
; 8(9): 3167-74, 2012 Sep 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-26605728
15.
An evaluation of the GLYCAM06 and MM3 force fields, and the PM3-D* molecular orbital method for modelling prototype carbohydrate-aromatic interactions.
J Mol Graph Model
; 29(3): 321-5, 2010 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-20801066
16.
Carbohydrate-aromatic pi interactions: a test of density functionals and the DFT-D method.
Phys Chem Chem Phys
; 11(18): 3411-6, 2009 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-19421542
17.
The interaction of carbohydrates and amino acids with aromatic systems studied by density functional and semi-empirical molecular orbital calculations with dispersion corrections.
Phys Chem Chem Phys
; 10(19): 2767-74, 2008 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-18464992
18.
Carbohydrate-protein recognition probed by density functional theory and ab initio calculations including dispersive interactions.
Phys Chem Chem Phys
; 10(43): 6500-8, 2008 Nov 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-18979035