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Listar por autor "Pérez Conesa, Sergio"
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Artículo
A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields
Pérez Conesa, Sergio; Torrico Perdomo, Francisco Miguel; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (AIP Publishing, 2019-03)A set of new ab initio force fields for aqueous [AnO2] 2+/+ (An = Np(VI,V), Pu(VI), Am(VI)) has been developed using the ...
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Artículo
A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics
Pérez Conesa, Sergio; Torrico Perdomo, Francisco Miguel; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (AIP Publishing, 2016-12)A new ab initio interaction potential based on the hydrated ion concept has been developed to obtain the structure, ...
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Artículo
A local fingerprint for hydrophobicity and hydrophilicity: From methane to peptides
Pérez Conesa, Sergio; Piaggi, Pablo M.; Parrinello, Michele (AIP Publishing, 2019)An important characteristic that determines the behavior of a solute in water is whether it is hydrophobic or hydrophilic. ...
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Artículo
Combining EXAFS and computer simulations to refine the structural description of actinyls in water
Pérez Conesa, Sergio; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (Multidisciplinary Digital Publishing Institute (MDPI), 2020)EXAFS spectroscopy is one of the most used techniques to solve the structure of actinoid solutions. In this work a systematic ...
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Tesis Doctoral
Computational chemistry of actinoids in solution and confinedMedia
Pérez Conesa, Sergio (2019-09-27)The nuclear power industry accounts for around 10% of the electricity production worldwide and up to 70% in some countries.1 ...
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Artículo
Extracting the Americyl Hydration from an Americium Cationic Mixture in Solution: A Combined X-ray Absorption Spectroscopy and Molecular Dynamics Study
Pérez Conesa, Sergio; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (American Chemical Society, 2018)Am(VI) solution chemistry differs from that of lighteractinoids, as U, Pu, and Np, where the actinyl [AnO2]2+is the most ...
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Artículo
Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics Using an Ab Initio Potential
Pérez Conesa, Sergio; Martínez Fernández, José Manuel; Sánchez Marcos, Enrique (ACS, 2017-10-20)Permanent geological repositories lined with bentonite, a montmorillonite-containing clay, is one of the options considered ...
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Artículo
Network analysis reveals how lipids and other cofactors influence membrane protein allostery
Westerlund, Annie M.; Fleetwood, Oliver; Pérez Conesa, Sergio; Delemotte, Lucie (American Institute of Physics, 2020)Many membrane proteins are modulated by external stimuli, such as small molecule binding or change in pH, transmembrane ...