Detalhe da pesquisa
1.
Noncovalent Modulation of Chemoselectivity in the Gas Phase Leads to a Switchover in Reaction Type from Heterolytic to Homolytic to Electrocyclic Cleavage.
Angew Chem Int Ed Engl
; 62(32): e202303491, 2023 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-37161709
2.
Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity.
Molecules
; 26(11)2021 May 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-34072507
3.
Ultrahigh binding affinity of a hydrocarbon guest inside cucurbit[7]uril enhanced by strong host-guest charge matching.
Phys Chem Chem Phys
; 21(27): 14521-14529, 2019 Jul 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-31241082
4.
A Noncovalent Binding Strategy to Capture Noble Gases, Hydrogen and Nitrogen.
J Comput Chem
; 39(15): 901-908, 2018 06 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-29356043
5.
A DFT analysis of the ground and charge-transfer excited states of Sc3N@Ih-C80 fullerene coupled with metal-free and zinc-phthalocyanine.
Phys Chem Chem Phys
; 20(40): 25841-25848, 2018 Oct 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-30288541
6.
mDCC_tools: characterizing multi-modal atomic motions in molecular dynamics trajectories.
Bioinformatics
; 32(16): 2531-3, 2016 08 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-27153575
7.
Aromatization Energy and Strain Energy of Buckminsterfullerene from Homodesmotic Reactions.
J Phys Chem A
; 119(25): 6683-8, 2015 Jun 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-26039030
8.
Anion receptors based on highly fluorinated aromatic scaffolds.
J Phys Chem A
; 118(24): 4315-24, 2014 Jun 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-24869653
9.
A molecular electrostatic potential analysis of hydrogen, halogen, and dihydrogen bonds.
J Phys Chem A
; 118(9): 1697-705, 2014 Mar 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-24506527
10.
Lone pairs: an electrostatic viewpoint.
J Phys Chem A
; 118(2): 526-32, 2014 Jan 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-24372481
11.
Molecular electrostatics for probing lone pair-π interactions.
Phys Chem Chem Phys
; 15(42): 18401-9, 2013 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24085157
12.
Mechanism of epoxide hydrolysis in microsolvated nucleotide bases adenine, guanine and cytosine: a DFT study.
Org Biomol Chem
; 9(14): 5115-22, 2011 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-21629892
13.
Comparison of aromatic NH···π, OH···π, and CH···π interactions of alanine using MP2, CCSD, and DFT methods.
J Comput Chem
; 31(16): 2874-82, 2010 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-20928850
14.
Typical aromatic noncovalent interactions in proteins: A theoretical study using phenylalanine.
J Comput Chem
; 30(9): 1392-404, 2009 Jul 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-19037862
15.
Role of structural water molecule in HIV protease-inhibitor complexes: a QM/MM study.
J Comput Chem
; 29(11): 1840-9, 2008 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-18351589