Lista de obras -

A computational study of the heats of reaction of substituted monoethanolamine with CO2

artículo científico publicado en 2010

A first-principles study of lithium-decorated hybrid boron nitride and graphene domains for hydrogen storage

artículo científico publicado en 2014

Accurate amorphous silica surface models from first-principles thermodynamics of surface dehydroxylation

artículo científico publicado en 2014

Adsorption and Diffusion of Fluids in Defective Carbon Nanotubes: Insights from Molecular Simulations

artículo científico publicado en 2017

Adsorption and diffusion of carbon dioxide and nitrogen through single-walled carbon nanotube membranes

scientific article published on 01 February 2006

Adsorption of CF4 on the internal and external surfaces of opened single-walled carbon nanotubes: a vibrational spectroscopy study.

artículo científico publicado en 2003

Adsorption of gases in metal organic materials: comparison of simulations and experiments

artículo científico publicado en 2005

Aminosilicone solvents for CO(2) capture

scientific article published on 01 August 2010

Atomic charges derived from electrostatic potentials for molecular and periodic systems

artículo científico publicado en 2010

Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in UiO-66

artículo científico publicado en 2022

Design and evaluation of nonfluorous CO2-soluble oligomers and polymers.

artículo científico publicado en 2009

Designing Open Metal Sites in Metal-Organic Frameworks for Paraffin/Olefin Separations

artículo científico publicado en 2019

Development of a ReaxFF reactive force field for tetrabutylphosphonium glycinate/CO2 mixtures

artículo científico publicado en 2014

Development of a transferable reactive force field for cobalt.

artículo científico publicado en 2010

Dimensional effects on the LO-TO splitting in CF4: first-principles and infrared absorption studies.

artículo científico publicado en 2005

Examining the robustness of first-principles calculations for metal hydride reaction thermodynamics by detection of metastable reaction pathways

artículo científico publicado en 2011

Experimental and theoretical comparison of gas desorption energies on metallic and semiconducting single-walled carbon nanotubes.

artículo científico publicado en 2013

First principles study of adsorption and dissociation of CO on W(111)

artículo científico publicado en 2006

Formation of odd-numbered clusters of CO2 adsorbed on nanotube bundles

artículo científico publicado en 2005

Gas adsorption on heterogeneous single-walled carbon nanotube bundles.

artículo científico publicado en 2003

Identification of destabilized metal hydrides for hydrogen storage using first principles calculations.

artículo científico publicado en 2006

Igniting Nanotubes with a Flash

artículo científico publicado en 2002

Is there a difference in van der Waals interactions between rare gas atoms adsorbed on metallic and semiconducting single-walled carbon nanotubes?

artículo científico publicado en 2013

Large-scale screening of metal hydrides for hydrogen storage from first-principles calculations based on equilibrium reaction thermodynamics

artículo científico publicado en 2011

Materials science. Making high-flux membranes with carbon nanotubes

artículo científico publicado en 2006

Microporous Metal Organic Materials: Promising Candidates as Sorbents for Hydrogen Storage

article

Molecular-dynamics simulations of methane hydrate dissociation

artículo científico publicado en 2005

Observation of a one-dimensional adsorption site on carbon nanotubes: adsorption of alkanes of different molecular lengths

artículo científico publicado en 2005

Oxygenated hydrocarbon ionic surfactants exhibit CO2 solubility.

artículo científico publicado en 2005

Quantum sieving in single-walled carbon nanotubes: effect of interaction potential and rotational-translational coupling

scientific article published on 01 February 2006

Rapid transport of gases in carbon nanotubes

artículo científico publicado en 2002

Reaction Mechanism of Monoethanolamine with CO2 in Aqueous Solution from Molecular Modeling ⬇️

artículo científico publicado el 4 de noviembre de 2010

Reaction of the Basal Plane of Graphite with the Methyl Radical.

artículo científico publicado en 2012

Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction Corrected Density Functional Approximation

scientific article published on 20 November 2018

Simulation of adsorption of DNA on carbon nanotubes

artículo científico publicado en 2007

Spectroscopic measurement of diffusion kinetics through subnanometer and larger Al2O3 particles by a new method: the interaction of 2-chloroethylethyl sulfide with gamma-Al2O3

artículo científico publicado en 2006

Surface tension of quantum fluids from molecular simulations.

artículo científico publicado en 2004

The role of van der Waals interactions in the adsorption of noble gases on metal surfaces.

artículo científico publicado en 2012

Thermal conductivity of methane hydrate from experiment and molecular simulation

scientific article published on 30 October 2007

Toward Understanding the Kinetics of CO2 Capture on Sodium Carbonate

scientific article published on 20 February 2019

Transport diffusion of gases is rapid in flexible carbon nanotubes.

artículo científico publicado en 2006

Unraveling Anhydrous Proton Conduction in Hydroxygraphane

artículo científico publicado en 2019

Unusual hydrogen bonding in water-filled carbon nanotubes

artículo científico publicado en 2006

Vibrational behavior of adsorbed CO2 on single-walled carbon nanotubes.

artículo científico publicado en 2004

Vibron hopping and bond anharmonicity in hot dense hydrogen

artículo científico publicado en 2009

Lista de obras de

A computational study of the heats of reaction of substituted monoethanolamine with CO2

A first-principles study of lithium-decorated hybrid boron nitride and graphene domains for hydrogen storage

Accurate amorphous silica surface models from first-principles thermodynamics of surface dehydroxylation

Adsorption and Diffusion of Fluids in Defective Carbon Nanotubes: Insights from Molecular Simulations

Adsorption and diffusion of carbon dioxide and nitrogen through single-walled carbon nanotube membranes

Adsorption of CF4 on the internal and external surfaces of opened single-walled carbon nanotubes: a vibrational spectroscopy study.

Adsorption of gases in metal organic materials: comparison of simulations and experiments

Aminosilicone solvents for CO(2) capture

Atomic charges derived from electrostatic potentials for molecular and periodic systems

Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in UiO-66

Design and evaluation of nonfluorous CO2-soluble oligomers and polymers.

Designing Open Metal Sites in Metal-Organic Frameworks for Paraffin/Olefin Separations

Development of a ReaxFF reactive force field for tetrabutylphosphonium glycinate/CO2 mixtures

Development of a transferable reactive force field for cobalt.

Dimensional effects on the LO-TO splitting in CF4: first-principles and infrared absorption studies.

Examining the robustness of first-principles calculations for metal hydride reaction thermodynamics by detection of metastable reaction pathways

Experimental and theoretical comparison of gas desorption energies on metallic and semiconducting single-walled carbon nanotubes.

First principles study of adsorption and dissociation of CO on W(111)

Formation of odd-numbered clusters of CO2 adsorbed on nanotube bundles

Gas adsorption on heterogeneous single-walled carbon nanotube bundles.

Identification of destabilized metal hydrides for hydrogen storage using first principles calculations.

Igniting Nanotubes with a Flash

Is there a difference in van der Waals interactions between rare gas atoms adsorbed on metallic and semiconducting single-walled carbon nanotubes?

Large-scale screening of metal hydrides for hydrogen storage from first-principles calculations based on equilibrium reaction thermodynamics

Materials science. Making high-flux membranes with carbon nanotubes

Microporous Metal Organic Materials: Promising Candidates as Sorbents for Hydrogen Storage

Molecular-dynamics simulations of methane hydrate dissociation

Observation of a one-dimensional adsorption site on carbon nanotubes: adsorption of alkanes of different molecular lengths

Oxygenated hydrocarbon ionic surfactants exhibit CO2 solubility.

Quantum sieving in single-walled carbon nanotubes: effect of interaction potential and rotational-translational coupling

Rapid transport of gases in carbon nanotubes

Reaction Mechanism of Monoethanolamine with CO2 in Aqueous Solution from Molecular Modeling ⬇️

Reaction of the Basal Plane of Graphite with the Methyl Radical.

Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction Corrected Density Functional Approximation

Simulation of adsorption of DNA on carbon nanotubes

Spectroscopic measurement of diffusion kinetics through subnanometer and larger Al2O3 particles by a new method: the interaction of 2-chloroethylethyl sulfide with gamma-Al2O3

Surface tension of quantum fluids from molecular simulations.

The role of van der Waals interactions in the adsorption of noble gases on metal surfaces.

Thermal conductivity of methane hydrate from experiment and molecular simulation

Toward Understanding the Kinetics of CO2 Capture on Sodium Carbonate

Transport diffusion of gases is rapid in flexible carbon nanotubes.

Unraveling Anhydrous Proton Conduction in Hydroxygraphane

Unusual hydrogen bonding in water-filled carbon nanotubes

Vibrational behavior of adsorbed CO2 on single-walled carbon nanotubes.

Vibron hopping and bond anharmonicity in hot dense hydrogen