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

Accurate analytic intermolecular potential for the simulation of Na+ and K+ ion hydration in liquid water

(2015) N. Faginas-Lago et al.   JOURNAL OF MOLECULAR LIQUIDS

Chemical reaction rates and non-equilibrium pressure of reacting gas mixtures in the state-to-state approach

(2014) Elena V. Kustova et al.   CHEMICAL PHYSICS

Explicit correlation treatment of the potential energy surface of CO2 dimer

(2014) Yulia N. Kalugina et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Noelia Faginas-Lago et al.   JOURNAL OF MOLECULAR MODELING

Competitive solvation of K+ by C6H6 and H2O in the K+-(C6H6)n-(H2O)m (n = 1–4; m = 1–6) aggregates

(2013) Margarita Albertí et al.   EUROPEAN PHYSICAL JOURNAL D

Rovibrational internal energy transfer and dissociation of N2(1Σg+)−N(4Su) system in hypersonic flows

(2013) Marco Panesi et al.   JOURNAL OF CHEMICAL PHYSICS

A high-levelab initiostudy of the N2+ N2reaction channel

(2013) Leonardo Pacifici et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Modeling of Energy Transfer From Vibrationally Excited CO2 Molecules: Cross Sections and Probabilities for Kinetic Modeling of Atmospheres, Flows, and Plasmas

(2013) Andrea Lombardi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Design and implementation of a Grid application for direct calculations of reactive rates

(2013) N. Faginas Lago et al.   Computational and Theoretical Chemistry

A full dimensional grid empowered simulation of the CO2 + CO2 processes

(2012) Massimiliano Bartolomei et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ion Size Influence on the Ar Solvation Shells of M+–C6F6 Clusters (M = Na, K, Rb, Cs)

(2012) M. Albertí et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Astrochemical Observatory: Molecules in the Laboratory and in the Cosmos

(2012) Federico Palazzetti et al.   JOURNAL OF THE CHINESE CHEMICAL SOCIETY

Potential energy surfaces for interactions of H2O with H2, N2 and O2: A hyperspherical harmonics representation, and a minimal model for the H2O–rare-gas-atom systems

(2012) Patricia R.B. Barreto et al.   Computational and Theoretical Chemistry

Benzene water interaction: From gaseous dimers to solvated aggregates

(2011) M. Albertí et al.   CHEMICAL PHYSICS

Kinetic model for multi-temperature flows of reacting carbon dioxide mixture

(2011) E.V. Kustova et al.   CHEMICAL PHYSICS

Hyperspherical representation of potential energy surfaces: intermolecular interactions in tetra-atomic and penta-atomic systems

(2011) Patricia R P Barreto et al.   PHYSICA SCRIPTA

A 3D-analysis of cluster formation and dynamics of the X−-benzene (X = F, Cl, Br, I) ionic dimer solvated by Ar atoms

(2011) Margarita Albertí et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Plasma kinetics in molecular plasmas and modeling of reentry plasmas

(2011) M Capitelli et al.   PLASMA PHYSICS AND CONTROLLED FUSION

GriF: A Grid framework for a Web Service approach to reactive scattering

(2010) C. Manuali et al.   COMPUTER PHYSICS COMMUNICATIONS

GriF: A new collaborative framework for a web service approach to grid empowered calculations

(2010) C. Manuali et al.   Future Generation Computer Systems-The International Journal of eScience

Quantum chemical and dynamical approaches to intra and intermolecular kinetics: The CnH2nO (n = 1, 2, 3) molecules

(2010) Munusamy Elango et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Spherical and hyperspherical representation of potential energy surfaces for intermolecular interactions

(2010) Federico Palazzetti et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Simulation of oriented collision dynamics of simple chiral molecules

(2010) A. Lombardi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The method of Gaussian weighted trajectories. V. On the 1GB procedure for polyatomic processes

(2010) L. Bonnet et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Chemistry of C3H6O Molecules: Structure and Stability, Isomerization Pathways, and Chirality Changing Mechanisms†

(2010) Munusamy Elango et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Transport properties of high-temperature Jupiter atmosphere components

(2010) D. Bruno et al.   PHYSICS OF PLASMAS

On the suitability of the ILJ function to match different formulations of the electrostatic potential for water-water interactions

(2009) N. Faginas Lago et al.   EUROPEAN PHYSICAL JOURNAL D

Range and strength of intermolecular forces for van der Waals complexes of the type H2Xn-Rg, with X = O, S andn= 1,2

(2009) Patrícia R. P. Barreto et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Quasiclassical trajectory calculations of correlated product distributions for the F+CHD3(v1=0,1) reactions using an ab initio potential energy surface

(2009) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

Atom−Bond Pairwise Additive Representation for Halide−Benzene Potential Energy Surfaces: an Ab Initio Validation Study#

(2009) Margarita Albertí et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Orthogonal Coordinates and Hyperquantization Algorithm. The NH3and H3O+Umbrella Inversion Levels†

(2009) M. Ragni et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A quantum chemical study of H2S2: Intramolecular torsional mode and intermolecular interactions with rare gases

(2008) Glauciete S. Maciel et al.   JOURNAL OF CHEMICAL PHYSICS

The origin of chiral discrimination: supersonic molecular beam experiments and molecular dynamics simulations of collisional mechanisms

(2008) Vincenzo Aquilanti et al.   PHYSICA SCRIPTA

A bond–bond description of the intermolecular interaction energy: the case of weakly bound N2–H2 and N2–N2 complexes

(2008) D. Cappelletti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Beyond the Lennard-Jones model: a simple and accurate potential function probed by high resolution scattering data useful for molecular dynamics simulations

(2008) Fernando Pirani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A comparison of interatomic potentials for rare gas nanoaggregates

(2007) Andrea Lombardi et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM