Detalhe da pesquisa
1.
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
2.
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
3.
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
4.
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
5.
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
6.
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
7.
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
8.
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
9.
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
10.
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
11.
Binding of pollutant aromatics on carbon nanotubes and graphite.
J Chem Inf Model
; 50(4): 585-8, 2010 Apr 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-20356088
12.
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
13.
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
14.
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
15.
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
16.
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
17.
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
18.
Catalytic cycles for the reduction of [UO2]2+ by cytochrome c7 proteins proposed from DFT calculations.
J Phys Chem A
; 112(19): 4451-7, 2008 May 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-18386882
19.
Electron delocalization in the metallabenzenes: a computational analysis of ring currents.
J Phys Chem A
; 112(26): 5960-72, 2008 Jul 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-18543880
20.
Mechanism of nitrite reduction at T2Cu centers: electronic structure calculations of catalysis by copper nitrite reductase and by synthetic model compounds.
J Phys Chem B
; 111(19): 5511-7, 2007 May 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-17455972