Lista de obras -

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

artículo científico publicado en 2011

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

artículo científico publicado en 2016

An Experimental and Theoretical Investigation of 1-Butanol Pyrolysis

artículo científico publicado en 2019

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

artículo científico publicado en 2011

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

artículo científico

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

artículo científico publicado el 19 de septiembre de 2011

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

artículo científico publicado en 2015

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

artículo científico publicado en 2017

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

artículo científico publicado en 2012

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

artículo científico publicado en 2013

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

artículo científico publicado en 2018

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

artículo científico publicado en 2019

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

artículo científico publicado en 2017

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

article

Tuning the magnetic properties of beryllium chains

artículo científico publicado en 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

Lista de obras de

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

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

An Experimental and Theoretical Investigation of 1-Butanol Pyrolysis

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

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

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

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

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

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

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

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

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

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

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

Tuning the magnetic properties of beryllium chains

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