Detalhe da pesquisa
1.
Acetonitrile real gas phase behavior from quasi-ideal gas to nanodroplets: A microscopical view.
J Chem Phys
; 160(19)2024 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-38747938
2.
Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics.
J Chem Phys
; 158(6): 064110, 2023 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36792519
3.
A Coupled EXAFS-Molecular Dynamics Study on PuO2+ and NpO2+ Hydration: The Importance of Electron Correlation in Force-Field Building.
Inorg Chem
; 61(23): 8703-8714, 2022 Jun 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-35616567
4.
Hydration of Heavy Alkaline-Earth Cations Studied by Molecular Dynamics Simulations and X-ray Absorption Spectroscopy.
Inorg Chem
; 60(17): 13578-13587, 2021 Sep 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-34387993
5.
Combining EXAFS and Computer Simulations to Refine the Structural Description of Actinyls in Water.
Molecules
; 25(22)2020 Nov 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-33187172
6.
Hydration Structure of the Elusive Ac(III) Aqua Ion: Interpretation of X-ray Absorption Spectroscopy (XAS) Spectra on the Basis of Molecular Dynamics (MD) Simulations.
Inorg Chem
; 58(4): 2777-2783, 2019 Feb 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-30721038
7.
A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields.
J Chem Phys
; 150(10): 104504, 2019 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-30876364
8.
Extracting the Americyl Hydration from an Americium Cationic Mixture in Solution: A Combined X-ray Absorption Spectroscopy and Molecular Dynamics Study.
Inorg Chem
; 57(14): 8089-8097, 2018 Jul 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-29633839
9.
The hydration structure of the heavy-alkalines Rb+ and Cs+ through molecular dynamics and X-ray absorption spectroscopy: surface clusters and eccentricity.
Phys Chem Chem Phys
; 19(42): 28993-29004, 2017 Nov 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-29063078
10.
A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics.
J Chem Phys
; 145(22): 224502, 2016 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-27984897
11.
Collecting high-order interactions in an effective pairwise intermolecular potential using the hydrated ion concept: the hydration of Cf³âº.
J Chem Phys
; 140(21): 214104, 2014 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-24907987
12.
Characterizing Pt-derived anticancer drugs from first principles: the case of oxaliplatin in aqueous solution.
Chemphyschem
; 10(7): 1044-52, 2009 May 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-19253929
13.
General quantum-mechanical study on the hydrolysis equilibria for a tetravalent aquaion: the extreme case of the Po(IV) in water.
J Phys Chem B
; 113(2): 487-96, 2009 Jan 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-19132860
14.
Po(IV) hydration: a quantum chemical study.
J Phys Chem B
; 112(17): 5416-22, 2008 May 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-18396916
15.
Combined experimental and theoretical approach to the study of structure and dynamics of the most inert aqua ion [Ir(H2O)6]3+ in aqueous solution.
J Phys Chem B
; 111(28): 8223-33, 2007 Jul 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-17583938
16.
Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid Hydrates.
J Phys Chem Lett
; 7(21): 4275-4280, 2016 Nov 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-27732784
17.
Solving the hydration structure of the heaviest actinide aqua ion known: the californium(III) case.
Angew Chem Int Ed Engl
; 49(22): 3811-5, 2010 May 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-20401881
18.
Hydration of Two Cisplatin Aqua-Derivatives Studied by Quantum Mechanics and Molecular Dynamics Simulations.
J Chem Theory Comput
; 11(4): 1735-44, 2015 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26574384
19.
Aqueous PdII and PtII: anionic hydration revealed by Car-Parrinello simulations.
Chemphyschem
; 9(2): 237-40, 2008 Feb 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-18200478
20.
Hydration of Cisplatin Studied by an Effective Ab Initio Pair Potential Including Solute-Solvent Polarization.
J Chem Theory Comput
; 9(10): 4562-73, 2013 Oct 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-26589171