Detalhe da pesquisa
1.
Revisiting the Fundamental Nature of Metal-Ligand Bonding: An Impartial and Automated Fitting Procedure for Angular Overlap Model Parameters.
Chemistry
; 28(9): e202103775, 2022 Feb 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-34981589
2.
Quantum Bio-Inorganic Chemistry (QBIC) Society Special Collection.
Chemistry
; 28(49): e202202185, 2022 Sep 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-36005821
3.
A Computational Analysis of the Intrinsic Plasticity of Five-Coordinate Cu(II) Complexes and the Factors Leading to the Breakdown of the Orbital Directing Effect in Paddlewheel Secondary Building Units.
J Comput Chem
; 41(4): 340-348, 2020 Feb 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31725187
4.
Ab Initio Ligand Field Molecular Mechanics and the Nature of Metal-Ligand π-Bonding in Fe(II) 2,6-di(pyrazol-1-yl)pyridine Spin Crossover Complexes.
Chemistry
; 24(20): 5204-5212, 2018 Apr 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-29112322
5.
Spin Crossover in a Hexaamineiron(II) Complex: Experimental Confirmation of a Computational Prediction.
Chemistry
; 24(20): 5082-5085, 2018 Apr 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-29315883
6.
DFT Analysis of Spin Crossover in Mn(III) Complexes: Is a Two-Electron S = 2 to S = 0 Spin Transition Feasible?
Inorg Chem
; 56(5): 2602-2613, 2017 Mar 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-28186416
7.
A Unified Treatment of the Relationship Between Ligand Substituents and Spin State in a Family of Iron(II) Complexes.
Angew Chem Int Ed Engl
; 55(13): 4327-31, 2016 Mar 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-26929084
8.
Integration of Ligand Field Molecular Mechanics in Tinker.
J Chem Inf Model
; 55(6): 1282-90, 2015 Jun 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-25970002
9.
Ring Closure To Form Metal Chelates in 3D Fragment-Based de Novo Design.
J Chem Inf Model
; 55(9): 1844-56, 2015 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-26325601
10.
Solid-state interconversions: unique 100 % reversible transformations between the ground and metastable states in single-crystals of a series of nickel(II) nitro complexes.
Chemistry
; 20(18): 5468-77, 2014 Apr 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-24644042
11.
First principles calculation of a large variation in dielectric tensor through the spin crossover in the CsFe[Cr(CN)6] Prussian blue analogue.
J Chem Phys
; 140(14): 144503, 2014 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24735301
12.
Molecular modeling for Cu(II)-aminopolycarboxylate complexes: structures, conformational energies, and ligand binding affinities.
J Comput Chem
; 34(31): 2687-96, 2013 Dec 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-24105618
13.
Synthetic, crystallographic, and computational study of copper(II) complexes of ethylenediaminetetracarboxylate ligands.
Inorg Chem
; 52(3): 1238-47, 2013 Feb 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-23330645
14.
Structure and biosynthesis of scabichelin, a novel tris-hydroxamate siderophore produced by the plant pathogen Streptomyces scabies 87.22.
Org Biomol Chem
; 11(28): 4686-94, 2013 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-23752895
15.
Bipyrimidine ruthenium(II) arene complexes: structure, reactivity and cytotoxicity.
J Biol Inorg Chem
; 17(7): 1033-51, 2012 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-22791215
16.
A computational approach to tuning the photochemistry of platinum(IV) anticancer agents.
Chemistry
; 18(34): 10630-42, 2012 Aug 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-22807241
17.
Combined theoretical and computational study of interstrand DNA guanine-guanine cross-linking by trans-[Pt(pyridine)2] derived from the photoactivated prodrug trans,trans,trans-[Pt(N3)2(OH)2(pyridine)2].
Inorg Chem
; 51(12): 6830-41, 2012 Jun 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-22668523
18.
An in silico design tool for Fe(II) spin crossover and light-induced excited spin state-trapped complexes.
J Am Chem Soc
; 132(20): 6876-7, 2010 May 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-20433207
19.
Structural and mechanistic insights into the oxy form of tyrosinase from molecular dynamics simulations.
J Biol Inorg Chem
; 15(2): 117-29, 2010 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-19690900
20.
d-orbital energy levels in planar [MIIF4]2-, [MII(NH3)4]2+ and [MII(CN)4]2- complexes: the nature of M-L π bonding and the implications for ligand field theory.
Dalton Trans
; 49(28): 9641-9650, 2020 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32618313