Detalhe da pesquisa
1.
A neural network potential based on pairwise resolved atomic forces and energies.
J Comput Chem
; 45(14): 1143-1151, 2024 May 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-38284556
2.
Adduct Ions as Diagnostic Probes of Metallosupramolecular Complexes Using Ion Mobility Mass Spectrometry.
Inorg Chem
; 62(6): 2672-2679, 2023 Feb 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-36716284
3.
Disassembly Mechanisms and Energetics of Polymetallic Rings and Rotaxanes.
J Am Chem Soc
; 144(49): 22528-22539, 2022 12 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36459680
4.
Disproportionation of the Uranyl(V) Coordination Complexes in Aqueous Solution through Outer-Sphere Electron Transfer.
Inorg Chem
; 60(24): 18832-18842, 2021 Dec 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-34847326
5.
Conformational Flexibility of Hybrid [3]- and [4]-Rotaxanes.
J Am Chem Soc
; 142(37): 15941-15949, 2020 09 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-32820906
6.
Uranyl-Bound Tetra-Dentate Non-Innocent Ligands: Prediction of Structure and Redox Behaviour Using Density Functional Theory.
Chemphyschem
; 20(14): 1869-1878, 2019 Jul 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-31063234
7.
Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions.
Phys Chem Chem Phys
; 21(6): 3227-3241, 2019 Feb 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-30681090
8.
Parallel exploitation of diverse host nutrients enhances Salmonella virulence.
PLoS Pathog
; 9(4): e1003301, 2013.
Artigo
em Inglês
| MEDLINE | ID: mdl-23633950
9.
A ring of rotaxanes: studies of a large paramagnetic assembly in solution.
Inorg Chem Front
; 10(23): 6945-6952, 2023 Nov 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-38021441
10.
Atomistic simulations of calcium uranyl(VI) carbonate adsorption on calcite and stepped-calcite surfaces.
Environ Sci Technol
; 46(14): 7587-94, 2012 Jul 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-22642750
11.
RcsB is required for inducible acid resistance in Escherichia coli and acts at gadE-dependent and -independent promoters.
J Bacteriol
; 193(14): 3653-6, 2011 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-21571995
12.
Investigation of ligand exchange reactions in aqueous uranyl carbonate complexes using computational approaches.
Phys Chem Chem Phys
; 13(23): 11402-11, 2011 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-21566831
13.
Gold(i) bridged dimeric and trimeric heterometallic {Cr7Ni}-based qubit systems and their characterization.
Dalton Trans
; 50(12): 4390-4395, 2021 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33704335
14.
Inhibitors of PIM-1 kinase: a computational analysis of the binding free energies of a range of imidazo [1,2-b] pyridazines.
J Chem Inf Model
; 50(3): 368-79, 2010 Mar 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-20175582
15.
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
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.
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
18.
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
19.
Hydrophilic 2,9-bis-triazolyl-1,10-phenanthroline ligands enable selective Am(iii) separation: a step further towards sustainable nuclear energy.
Chem Commun (Camb)
; 53(36): 5001-5004, 2017 May 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-28426063
20.
Exploring electronic effects on the partitioning of actinides(iii) from lanthanides(iii) using functionalised bis-triazinyl phenanthroline ligands.
Dalton Trans
; 45(45): 18102-18112, 2016 Nov 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-27488559