Detalhe da pesquisa
1.
Atomic Partitioning of the MPn (n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach.
J Comput Chem
; 40(32): 2793-2800, 2019 Dec 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-31373709
2.
Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV-1 Protease.
Chemistry
; 24(43): 11200-11210, 2018 Aug 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-29802794
3.
Decomposition of Møller-Plesset Energies within the Quantum Theory of Atoms-in-Molecules.
J Phys Chem A
; 122(38): 7748-7756, 2018 Sep 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-30207724
4.
The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters.
Chemphyschem
; 18(23): 3360-3368, 2017 Dec 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-29094804
5.
Accurate prediction of adsorption energies on graphene, using a dispersion-corrected semiempirical method including solvation.
J Chem Inf Model
; 54(8): 2255-60, 2014 Aug 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-25089840
6.
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
7.
Lithium choreography: intramolecular arylations of carbamate-stabilised carbanions and their mechanisms probed by in situ IR spectroscopy and DFT calculations.
Chemistry
; 18(51): 16478-90, 2012 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-23097264
8.
Lithiated tertiary carbanions display variable coordination modes: evidence from DFT and NMR studies.
Chemistry
; 18(35): 11036-45, 2012 Aug 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-22807104
9.
Is nevirapine atropisomeric? Experimental and computational evidence for rapid conformational inversion.
Org Biomol Chem
; 10(4): 716-9, 2012 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-22159411
10.
On the control of secondary carbanion structure utilising ligand effects during directed metallation.
Beilstein J Org Chem
; 8: 50-60, 2012.
Artigo
em Inglês
| MEDLINE | ID: mdl-22423271
11.
Ligand effects in the formation of tertiary carbanions from substituted tertiary aromatic amides.
Chemistry
; 17(29): 8078-84, 2011 Jul 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-21647989
12.
Why is RCM favoured over dimerisation? Predicting and estimating thermodynamic effective molarities by solution experiments and electronic structure calculations.
Chemistry
; 17(46): 13087-94, 2011 Nov 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-21971759
13.
Cadmium sulfide and cadmium phosphide thin films from a single cadmium compound.
Inorg Chem
; 50(6): 2052-4, 2011 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-21309598
14.
The structure and interaction energies of the weak complexes of CHClF2 and CHF3 with HCCH: a test of density functional theory methods.
Phys Chem Chem Phys
; 13(10): 4388-92, 2011 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-21246115
15.
The origin of the conformational preference of N,N'-diaryl-N,N'-dimethyl ureas.
Phys Chem Chem Phys
; 12(45): 15056-64, 2010 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-20953510
16.
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
17.
N to C aryl migration in lithiated carbamates: alpha-arylation of benzylic alcohols.
J Am Chem Soc
; 131(10): 3410-1, 2009 Mar 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-19275248
18.
The deposition of cadmium selenide and cadmium phosphide thin films from cadmium thioselenoimidodiphosphinate by AACVD and the formation of an aromatic species.
Dalton Trans
; 48(4): 1436-1442, 2019 Jan 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-30629055
19.
Initial Studies Directed toward the Rational Design of Aqueous Graphene Dispersants.
ACS Omega
; 4(1): 1969-1981, 2019 Jan 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-31459448
20.
Claisen rearrangement of aliphatic allyl vinyl ethers in the presence of copper(II) bisoxazoline.
J Org Chem
; 73(13): 4800-9, 2008 Jul 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-18543970