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.
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
6.
Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: An Ab Initio Molecular Dynamics Study.
J Phys Chem A
; 122(7): 1905-1915, 2018 Feb 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-29376356
7.
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
8.
Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water.
J Chem Phys
; 143(4): 044502, 2015 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-26233140
9.
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
10.
Modeling the interactions of phthalocyanines in water: from the Cu(II)-tetrasulphonate to the metal-free phthalocyanine.
J Chem Phys
; 134(2): 024503, 2011 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-21241116
11.
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
12.
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
13.
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
14.
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
15.
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
16.
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
17.
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
18.
Quantum-mechanical study on the aquaions and hydrolyzed species of Po(IV), Te(IV), and Bi(III) in water.
J Phys Chem B
; 116(51): 14903-14, 2012 Dec 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-23194344
19.
An ab initio molecular dynamics study on the hydrolysis of the Po(IV) aquaion in water.
J Phys Chem B
; 114(40): 12866-74, 2010 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-20695470
20.
Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation.
J Chem Phys
; 127(22): 224507, 2007 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-18081406