Energy transfer dynamics and kinetics of elementary processes (promoted) by gas-phase CO2-N2collisions: Selectivity control by the anisotropy of the interaction

Potential energy surface of the CO2–N2 van der Waals complex

(2015) Sameh Nasri et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2015) A. Lombardi et al.   JOURNAL OF CHEMICAL PHYSICS

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

Computational study of the rovibrational spectrum of CO2–CS2

(2014) James Brown et al.   JOURNAL OF CHEMICAL PHYSICS

The effect of the intermolecular potential formulation on the state-selected energy exchange rate coefficients in N2-N2collisions

(2014) Alexander Kurnosov et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

State-to-state models for CO2 molecules: From the theory to an application to hypersonic boundary layers

(2013) I. Armenise et al.   CHEMICAL PHYSICS

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

Benzene water interaction: From gaseous dimers to solvated aggregates

(2011) M. Albertí et al.   CHEMICAL PHYSICS

Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method

(2011) Katrina M. de Lange et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

A diagnostic for determining the quality of single-reference electron correlation methods

(2010) Timothy J. Lee et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Microwave spectra, structure, and dynamics of the weakly bound complex, N2 CO2

(2010) Daniel J. Frohman et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range interaction for dimers of atmospheric interest: dispersion, induction and electrostatic contributions for O2O2, N2N2 and O2N2

(2010) Massimiliano Bartolomei et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Transport properties of high-temperature Jupiter atmosphere components

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

A database for V–V state-to-state rate constants in N2–N2and N2–CO collisions in a wide temperature range: dynamical calculations and analytical approximations

(2010) A K Kurnosov et al.   PLASMA SOURCES SCIENCE & TECHNOLOGY

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

Coping with the anisotropy in the analytical representation of an ab initio potential energy surface for the Cl2 dimer

(2009) M. H. Karimi-Jafari et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The intermolecular potential in NO–N2 and (NO–N2)+ systems: implications for the neutralization of ionic molecular aggregates

(2008) Massimiliano Bartolomei et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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