Inmaculada Garcı́a Cuesta

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

Md Bin Yeamin, Noelia Faginas‐Lago, M. Albertı́ et al. · RSC Advances · 2014 · 45 citations

Engineering, Multi-scale Theoretical Investigation, Computational Chemistry +19

Carbon Nanorings: A Challenge to Theoretical Chemistry

Inmaculada Garcı́a Cuesta, Thomas Bondo Pedersen, Henrik Koch et al. · ChemPhysChem · 2006 · 42 citations

Inclusion Complex, Engineering, Carbon Nanotechnology +16

Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations

Alfredo Sánchez de Merás, Henrik Koch, Inmaculada Garcı́a Cuesta et al. · The Journal of Chemical Physics · 2010 · 32 citations

Engineering, Physics, Cholesky Decomposition-based Definition +14

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

Jelle Vekeman, Inmaculada Garcı́a Cuesta, Noelia Faginas‐Lago et al. · Physical Chemistry Chemical Physics · 2018 · 27 citations · Full text

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

Jake Wilson, Noelia Faginas‐Lago, Jelle Vekeman et al. · ChemPhysChem · 2018 · 25 citations