国家/地区 Spain（6）
关键词 ADSORPTION（3） MOLECULAR DYNAMIC（3） GRAPHENE（2）
出版物
出版时间 2018（2） 2019（2）
机构 UNIV PERUGIA（3） UNIV VALENCI.（2）
作者 FAGINASLAGO N（8）

Flexibility in the Graphene Sheet: The Influence on Gas Adsorption from Molecular Dynamics Studies

JOURNAL OF PHYSICAL CHEMISTRY C

VEKEMAN J, SANCHEZMARIN J, DE MERAS AS, CUESTA IG, FAGINASLAGO N

Molecular Dynamics of CH4/N-2 Mixtures on a Flexible Graphene Layer: Adsorption and Selectivity Case Study

FRONTIERS IN CHEMISTRY

VEKEMAN J, FAGINASLAGO N, LOMBARDI A, DE MERAS AS, CUESTA IG, ROSI M

Potential models for the simulation of methane adsorption on graphene: development and CCSD(T) benchmarks

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

VEKEMAN J, CUESTA IG, FAGINASLAGO N, WILSON J, SANCHEZMARIN J, DE MERAS AS

Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular-Dynamics Simulations

CHEMPHYSCHEM

WILSON J, FAGINASLAGO N, VEKEMAN J, CUESTA IG, SANCHEZMARIN J, DE MERAS AS

Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study

RSC ADVANCES

BIN YEAMIN M, FAGINASLAGO N, ALBERTI M, CUESTA IG, SANCHEZMARIN J, DE MERAS AMJS

Modelization of the H-2 adsorption on graphene and molecular dynamics simulation

THEORETICAL CHEMISTRY ACCOUNTS

FAGINASLAGO N, BIN YEAMIN M, SANCHEZMARIN J, CUESTA IG, ALBERTI M, DE MERAS AS

Development of accurate potentials for the physisorption of water on graphene

JOURNAL OF CHEMICAL PHYSICS

VEKEMAN J, CUESTA IG, FAGINASLAGO N, SANCHEZMARIN J, DE MERAS AMJS

Grand Canonical Monte Carlo Simulations to Determine the Optimal Interlayer Distance of a Graphene Slit-Shaped Pore for Adsorption of Methane, Hydrogen and their Equimolar Mixture

NANOMATERIALS

VEKEMAN J, BAHAMON D, CUESTA IG, FAGINASLAGO N, SANCHEZMARIN J, DE MERAS AS, VEGA LF