Full Dimensional Potential Energy Function and Calculation of State-Specific Properties of the CO+N2 Inelastic Processes Within an Open Molecular Science Cloud Perspective

Selective Emergence of the Halogen Bond in Ground and Excited States of Noble-Gas-Chlorine Systems

(2019) Fernando Pirani et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Laboratory investigations of Titan haze formation: In situ measurement of gas and particle composition

(2018) Sarah M. Hörst et al.   ICARUS

Ab initio potential and rotational spectra of the CO–N2 complex

(2018) L. A. Surin et al.   JOURNAL OF CHEMICAL PHYSICS

CO concentration in the upper stratosphere and mesosphere of Titan from VIMS dayside limb observations at 4.7 µm

(2017) F. Fabiano et al.   ICARUS

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

(2016) Andrea Lombardi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Atomic and molecular data for spacecraft re-entry plasmas

(2016) R Celiberto et al.   PLASMA SOURCES SCIENCE & TECHNOLOGY

Dynamical, spectroscopic and computational imaging of bond breaking in photodissociation: roaming and role of conical intersections

(2015) Masaaki Nakamura et al.   FARADAY DISCUSSIONS

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

Aerosol influence on energy balance of the middle atmosphere of Jupiter

(2015) Xi Zhang et al.   Nature Communications

Dynamical, spectroscopic and computational imaging of bond breaking in photodissociation: roaming and role of conical intersections

(2015) Masaaki Nakamura et al.   FARADAY DISCUSSIONS

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

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

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

Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study

(2014) Md Bin Yeamin et al.   RSC Advances

A high-levelab initiostudy of the N2+ N2reaction channel

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

Formation of Amino Acids and Nucleotide Bases in a Titan Atmosphere Simulation Experiment

(2012) S.M. Hörst et al.   ASTROBIOLOGY

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

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

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

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

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

(2011) Sergio Rampino et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Intermolecular Potential Energy Surface of the N2−CO Dimer: Ab Initio Investigation and Analytical Representation

(2011) M. H. Karimi-Jafari et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Detection of CO in Triton's atmosphere and the nature of surface-atmosphere interactions

(2010) E. Lellouch et al.   ASTRONOMY & ASTROPHYSICS

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

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

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

(2010) Timothy J. Lee 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

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

COMPCHEM: Progress Towards GEMS a Grid Empowered Molecular Simulator and Beyond

(2010) Antonio Laganà et al.   Journal of Grid Computing

Direct calculation of the rate coefficients on the grid: Exact quantum versus semiclassical results for N + N2

(2009) Noelia Faginas-Lago et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Full dimensional quantum versus semiclassical reactivity for the bent transition state reaction N+N2

(2008) Noelia Faginas et al.   CHEMICAL PHYSICS LETTERS

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

Heat balance in Titan's atmosphere

(2008) M.G. Tomasko et al.   PLANETARY AND SPACE SCIENCE

A comparison of interatomic potentials for rare gas nanoaggregates

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