Enrique Sánchez Marcos

University of Seville

36H指数

139论文数

3.5K被引数

收录论文 44

发表时间

U4+ Speciation in Acidic Aqueous Solution: Insights from UV–Vis; EXAFS; XANES; and Quantum-Statistical Simulations 酸性水溶液中U4+的形态：来自UV–Vis、EXAFS、XANES和量子-统计模拟的见解

Inorganic Chemistry

IF4.7

2025-06-16

PREAI

Gema Raposo-Hernández; Rafael R. Pappalardo; Florent Réal; Valérie Vallet; Enrique Sánchez Marcos

Toward a realistic theoretical electronic spectra of metal aqua ions in solution: The case of Ce(H2O)n3+ using statistical methods and quantum chemistry calculations

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2024-10-10

PREAI

Raposo-Hernandez, Gema; Pappalardo, Rafael R.; Real, Florent; Vallet, Valerie; Marcos, Enrique Sanchez

Acetonitrile real gas phase behavior from quasi-ideal gas to nanodroplets: A microscopical view

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2024-05-15

OAAI

Martinez, Jose M.; Hernandez-Cobos, Jorge; Pappalardo, Rafael R.; Marcos, Enrique Sanchez

Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics 通过经典和从头算分子动力学在金属酞菁EXAFS光谱上发光

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-02-10

OAAI

Raposo-Hernandez, Gema; Marcos, Enrique Sanchez; Pappalardo, Rafael R. R.; Martinez, Jose M.

A Coupled EXAFS-Molecular Dynamics Study on PuO2+ and NpO2+ Hydration: The Importance of Electron Correlation in Force-Field Building

INORGANIC CHEMISTRY

IF4.7

2022-05-26

OAAI

Raposo-Hernandez, Gema; Martinez, Jose M.; Pappalardo, Rafael R.; Den Auwer, Christophe; Sanchez Marcos, Enrique

Hydration of Heavy Alkaline-Earth Cations Studied by Molecular Dynamics Simulations and X-ray Absorption Spectroscopy

INORGANIC CHEMISTRY

IF4.7

2021-08-13

OAAI

Pappalardo, Rafael R.; Caralampio, Daniel Z.; Martinez, Jose M.; Sanchez Marcos, Enrique

Combining EXAFS and Computer Simulations to Refine the Structural Description of Actinyls in Water

MOLECULES

IF4.6

2020-11-11

OAAI

Perez-Conesa, Sergio; Martinez, Jose M.; Pappalardo, Rafael R.; Sanchez Marcos, Enrique

A general purpose acetonitrile interaction potential to describe its liquid, solid and gas phases

JOURNAL OF MOLECULAR LIQUIDS

IF5.2

2020-11-01

OAAI

Hernandez-Cobos, Jorge; Martinez, Jose M.; Pappalardo, Rafael R.; Ortega-Blake, Ivan; Sanchez Marcos, Enrique

A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2019-03-13

OAAI

Perez-Conesa, Sergio; Torrico, Francisco; Martinez, Jose M.; Pappalardo, Rafael R.; Sanchez Marcos, Enrique

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

INORGANIC CHEMISTRY

IF4.7

2019-02-05

OAAI

Pappalardo, Rafael R.; Caralampio, Daniel Z.; Martinez, Jose M.; Sanchez Marcos, Enrique

Extracting the Americyl Hydration from an Americium Cationic Mixture in Solution: A Combined X-ray Absorption Spectroscopy and Molecular Dynamics Study

INORGANIC CHEMISTRY

IF4.7

2018-04-10

PREAI

Perez-Conesa, Sergio; Martinez, Jose M.; Pappalardo, Rafael R.; Sanchez Marcos, Enrique

Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics Using an Ab Initio Potential

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2017-11-08

OAAI

Perez-Conesa, Sergio; Martinez, Jose M.; Sanchez Marcos, Enrique

A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2016-12-15

OAAI

Perez-Conesa, Sergio; Torrico, Francisco; Martinez, Jose M.; Pappalardo, Rafael R.; Sanchez Marcos, Enrique

Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2015-07-23

OAAI

Martin, Elisa I.; Martinez, Jose M.; Sanchez Marcos, Enrique

Hydration of Two Cisplatin Aqua-Derivatives Studied by Quantum Mechanics and Molecular Dynamics Simulations

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2015-03-17

PREAI

Melchior, Andrea; Tolazzi, Marilena; Manuel Martinez, Jose; Pappalardo, Rafael R.; Sanchez Marcos, Enrique

Collecting high-order interactions in an effective pairwise intermolecular potential using the hydrated ion concept: The hydration of Cf3+

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2014-06-03

OAAI

Galbis, Elsa; Hernandez-Cobos, Jorge; Pappalardo, Rafael R.; Sanchez Marcos, Enrique

Hydration of Cisplatin Studied by an Effective Ab Initio Pair Potential Including Solute-Solvent Polarization

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2013-09-06

PREAI

Melchior, Andrea; Manuel Martinez, Jose; Pappalardo, Rafael R.; Sanchez Marcos, Enrique

EXAFS Debye-Waller factors issued from Car-Parrinello molecular dynamics: Application to the fit of oxaliplatin and derivatives

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2013-02-25

OAAI

Provost, K.; Beret, E. C.; Muller, D. Bouvet; Michalowicz, A.; Sanchez Marcos, E.

Axial Structure of the Pd(II) Aqua Ion in Solution

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2011-08-31

PREAI

Bowron, Daniel T.; Beret, Elizabeth C.; Martin-Zamora, Eloisa; Soper, Alan K.; Sanchez Marcos, Enrique

Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanine

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2011-01-10

OAAI

Martin, Elisa I.; Martinez, Jose M.; Sanchez Marcos, Enrique

研究方向