Detalhe da pesquisa
1.
Clarifying notes on the bonding analysis adopted by the energy decomposition analysis.
Phys Chem Chem Phys
; 24(26): 15726-15735, 2022 Jul 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-35730200
2.
Exploring the conformational space of cobalt(III)-salen catalyst for CO2 /epoxide copolymerization: Effect of quaternary ammonium salts on preference of alternative isomers.
J Comput Chem
; 39(23): 1854-1867, 2018 Sep 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-29888522
3.
ETS-NOCV Decomposition of the Reaction Force: The HCN/CNH Isomerization Reaction Assisted by Water.
J Comput Chem
; 38(24): 2076-2087, 2017 09 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-28718926
4.
The influence of the metal cations and microhydration on the reaction trajectory of the N3 â O2 thymine proton transfer: Quantum mechanical study.
J Comput Chem
; 38(31): 2680-2692, 2017 12 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-28925001
5.
Nature of the water/aromatic parallel alignment interactions.
J Comput Chem
; 36(3): 171-80, 2015 Jan 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-25393085
6.
Application of 2-substituted benzyl groups in stereoselective glycosylation.
J Org Chem
; 80(2): 770-80, 2015 Jan 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-25521426
7.
Analysis of the bonding between two M(µ-NAr(#)) monomers in the dimeric metal(II) imido complexes {M(µ-NAr(#))}2 [M = Si, Ge, Sn, Pb; Ar(#) = C6H3-2,6-(C6H2-2,4,6-R3)2]. The stabilizing role played by R = Me and iPr.
Inorg Chem
; 53(4): 2325-32, 2014 Feb 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-24502527
8.
Multiple boron-boron bonds in neutral molecules: an insight from the extended transition state method and the natural orbitals for chemical valence scheme.
Inorg Chem
; 50(6): 2168-74, 2011 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-21314143
9.
On the nature of Ni···Ni interaction in a model dimeric Ni complex.
Phys Chem Chem Phys
; 13(21): 10280-4, 2011 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-21505665
10.
Spin ground state and magnetic properties of cobalt(II): relativistic DFT calculations guided by EPR measurements of bis(2,4-acetylacetonate)cobalt(II)-based complexes.
J Phys Chem A
; 115(11): 2316-24, 2011 Mar 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-21351791
11.
Palladium catalysts for dehydrogenation of ammonia borane with preferential B-H activation.
J Am Chem Soc
; 132(29): 9954-5, 2010 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-20597488
12.
Sterically less-hindered half-titanocene(IV) phenoxides: ancillary-ligand effect on mono-, bis-, and tris(2-alkyl-/arylphenoxy) titanium(IV) chloride complexes.
Chemistry
; 16(19): 5630-44, 2010 May 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-20391583
13.
Sigma-donor and pi-acceptor properties of phosphorus ligands: an insight from the natural orbitals for chemical valence.
Inorg Chem
; 49(2): 578-82, 2010 Jan 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-20014798
14.
Theoretical analysis of the resonance assisted hydrogen bond based on the combined extended transition state method and natural orbitals for chemical valence scheme.
J Phys Chem A
; 114(33): 8581-90, 2010 Aug 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-20099799
15.
Theoretical study on preference of open polymer vs. cyclic products in CO2/epoxide copolymerization with cobalt(III)-salen bifunctional catalysts.
J Mol Model
; 26(6): 113, 2020 May 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-32378131
16.
Theoretical analysis of bonding in N-heterocyclic carbene-rhodium complexes.
Inorg Chem
; 48(12): 5361-9, 2009 Jun 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-19400577
17.
Bond orbitals from chemical valence theory.
J Phys Chem A
; 112(9): 1933-9, 2008 Mar 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-18266342
18.
Bond multiplicity in transition-metal complexes: applications of two-electron valence indices.
J Phys Chem A
; 112(31): 7256-63, 2008 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-18627137
19.
ETS-NOCV decomposition of the reaction force for double-proton transfer in formamide-derived systems.
J Mol Model
; 24(1): 27, 2017 Dec 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-29273840
20.
Dehydrogenation of ammonia-borane by cationic Pd(II) and Ni(II) complexes in a nitromethane medium: hydrogen release and spent fuel characterization.
Dalton Trans
; 44(16): 7373-81, 2015 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-25799252