List of works - Noelia Faginas Lago

A portable intermolecular potential for molecular dynamics studies of NMA-NMA and NMA-H2O aggregates

scientific article published on 18 February 2011

Adsorption of Hydrogen Molecules on Carbon Nanotubes Using Quantum Chemistry and Molecular Dynamics

scientific article published on 09 August 2016

An Experimental and Theoretical Investigation of 1-Butanol Pyrolysis

scientific article published on 14 May 2019

An extension of the grid empowered molecular simulator to quantum reactive scattering

scientific article published on 27 December 2011

An innovative synergistic grid approach to the computational study of protein aggregation mechanisms.

scientific article published on 17 June 2014

Ar Solvation Shells in K+–HFBz: From Cluster Rearrangement to Solvation Dynamics ⬇️

scientific article published on September 19, 2011

Energy transfer upon collision of selectively excited CO2 molecules: State-to-state cross sections and probabilities for modeling of atmospheres and gaseous flows

scientific article published on 01 July 2015

Increasing Radical Character of Large [n]cyclacenes Unveiled by Wave Function Theory

scientific article published on 19 April 2017

Ion size influence on the Ar solvation shells of M(+)-C6F6 clusters (M = Na, K, Rb, Cs).

scientific article published on 14 March 2012

Modeling of energy transfer from vibrationally excited CO2 molecules: cross sections and probabilities for kinetic modeling of atmospheres, flows, and plasmas.

scientific article published on 31 October 2013

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

scientific article

Molecular Dynamics of CH4/N2 Mixtures on a Flexible Graphene Layer: Adsorption and Selectivity Case Study.

scientific article published on 3 June 2019

N[Formula: see text] azide anion confined inside finite-size carbon nanotubes

scientific article published on 26 September 2017

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

article

Tuning the magnetic properties of beryllium chains

scientific article published on 01 March 2019

Two-dimensional diamine-linked covalent organic frameworks for CO2/N2 capture and separation: theoretical modeling and simulations

scientific article published on 09 November 2020

List of works by Noelia Faginas Lago