List of works - Álvaro Valdés

A Systematic Protocol for Benchmarking Guest-Host Interactions by First-Principles Computations: Capturing CO2 in Clathrate Hydrates.

scientific article published on 30 March 2018

A theoretical study of He2ICl van der Waals cluster

scientific article published on 01 July 2006

Ab initio calculations, potential representation and vibrational dynamics of He2Br2 van der Waals complex

scientific article published in January 2005

Ab initio characterization of the Ne-I2 van der Waals complex: intermolecular potentials and vibrational bound states

scientific article

An ab initio study of the E 3Πg state of the iodine molecule

scientific article published on 27 February 2012

Energetics and solvation structure of a dihalogen dopant (I2) in (4)He clusters

scientific article published on 6 June 2014

First principles study of the photo-oxidation of water on tungsten trioxide (WO3)

scientific article published on 01 March 2009

First-principles simulations of vibrational states and spectra for H5(+) and D5(+) clusters using multiconfiguration time-dependent Hartree approach

scientific article published on 29 May 2013

Fully Coupled Quantum Treatment of Nanoconfined Systems: A Water Molecule inside a Fullerene C60

scientific article published on 20 November 2018

Intermolecular ab initio potential and spectroscopy of the ground state of HeI2 complex revisited

scientific article published in May 2009

Quantum effects on the stability of the He5 I2 van der Waals conformers

scientific article published on 30 May 2019

Quantum mechanical characterization of the He4ICl weakly bound complex

scientific article published on 16 April 2013

Quantum-dynamics study of the H5+ cluster: full dimensional benchmark results on its vibrational states

scientific article published on 01 March 2012

Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory

scientific article published on 14 November 2011

The smallest proton-bound dimer H5+: theoretical progress

scientific article published on 05 August 2019

Theoretical characterization of intermolecular vibrational states through the multi-configuration time dependent Hartree approach: the He2,3ICl clusters

scientific article published on 01 December 2011

Theoretical investigation of the He-I2(E3Πg) ion-pair state: ab initio intermolecular potential and vibrational levels.

scientific article published in July 2012

Theoretical investigation of the He4Br2 conformers

scientific article

Theoretical investigation of the infrared spectra of the H5(+) and D5(+) cations

scientific article published on 19 February 2013

Theoretical predictions on the role of the internal H3(+) rotation in the IR spectra of the H5(+) and D5(+) cations

scientific article published on 01 April 2014

Towards an understanding of the vibrational mode specificity for dissociative chemisorption of CH(4) on Ni(111): a 15 dimensional study

scientific article published on 08 June 2010

Translation-rotation energy levels of one H2 molecule inside the small, medium and large cages of the structure H clathrate hydrate

scientific article published on 16 December 2010

Vibrational Calculations of Higher-Order Weakly Bound Complexes: The He3,4I2 Cases

scientific article published on 3 December 2015

Vibrational dynamics of the H5(+) and its isotopologues from multiconfiguration time-dependent Hartree calculations

scientific article published on 01 December 2012

List of works by Álvaro Valdés