On the temperature dependence of the rate coefficient of formation of C$_2^+$ from C + CH+

A Dynamics Investigation of the C + CH+ → C2+ + H Reaction on an ab Initio Bond-Order-Like Potential

(2016) Leonardo Pacifici et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Configuration-Space Sampling in Potential Energy Surface Fitting: A Space-Reduced Bond-Order Grid Approach

(2015) Sergio Rampino   JOURNAL OF PHYSICAL CHEMISTRY A

CH+ Destruction by Reaction with H: Computing Quantum Rates To Model Different Molecular Regions in the Interstellar Medium

(2015) S. Bovino et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Stereodynamical Origin of Anti-Arrhenius Kinetics: Negative Activation Energy and Roaming for a Four-Atom Reaction

(2015) Nayara D. Coutinho et al.   Journal of Physical Chemistry Letters

Theoretical Reaction Kinetics Astride the Transition between Moderate and Deep Tunneling Regimes: The F + HD Case

(2014) S. Cavalli et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quasiclassical Trajectory Study of the C(1D) + H2 → CH + H Reaction on a New Global ab Initio Potential Energy Surface

(2014) Ying Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The effect of the reactant internal excitation on the dynamics of the C+ + H2 reaction

(2014) D. Herráez-Aguilar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

H2(v= 0,1) + C+(2P) → H+CH+STATE-TO-STATE RATE CONSTANTS FOR CHEMICAL PUMPING MODELS IN ASTROPHYSICAL MEDIA

(2013) Alexandre Zanchet et al.   ASTROPHYSICAL JOURNAL

REACTIONS FORMING C$_{n=2,10}^{(0,+)}$, Cn= 2, 4H(0, +), AND C3H$_2^{(0,+)}$ IN THE GAS PHASE: SEMIEMPIRICAL BRANCHING RATIOS

(2013) M. Chabot et al.   ASTROPHYSICAL JOURNAL

Uniform description of non-Arrhenius temperature dependence of reaction rates, and a heuristic criterion for quantum tunneling vs classical non-extensive distribution

(2013) Valter H.C. Silva et al.   CHEMICAL PHYSICS LETTERS

Quantum reaction dynamics of the C(1D) + H2(D2) → CH(D) + H(D) on a new potential energy surface

(2013)   JOURNAL OF CHEMICAL PHYSICS

Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

(2013) Elda Rossi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Potential Energy Curves, Spectroscopic Parameters, and Spin–Orbit Coupling: A Theoretical Study on 24 Λ-S and 54 Ω States of C2+ Cation

(2013) Deheng Shi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The UMIST database for astrochemistry 2012

(2012) D. McElroy et al.   ASTRONOMY & ASTROPHYSICS

A KINETIC DATABASE FOR ASTROCHEMISTRY (KIDA)

(2012) V. Wakelam et al.   ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES

A comparison of various approaches in internally contracted multireference configuration interaction: the carbon dimer as a test case

(2012) Celestino Angeli et al.   MOLECULAR PHYSICS

A priori modeling of chemical reactions on computational grid platforms: Workflows and data models

(2011) S. Rampino et al.   CHEMICAL PHYSICS

Exact activation energies and phenomenological description of quantum tunneling for model potential energy surfaces. The F+H2 reaction at low temperature

(2011) V. Aquilanti et al.   CHEMICAL PHYSICS

Bond order uniform grids for quantum reactive scattering

(2011) S. Rampino et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Significant nonadiabatic effects in the C + CH reaction dynamics

(2011) Huan Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Quasiclassical Trajectory Study of the C(1D) + H2Reaction and Isotopomeric Variants: Kinetic Isotope Effect and CD/CH Branching Ratio

(2011) S. Joseph et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab initio potential energy surface of CH+2 and reaction dynamics of H + CH+

(2011) Robert Warmbier et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Temperature dependence of chemical and biophysical rate processes: Phenomenological approach to deviations from Arrhenius law

(2010) Vincenzo Aquilanti et al.   CHEMICAL PHYSICS LETTERS

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

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

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

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

Reaction Networks for Interstellar Chemical Modelling: Improvements and Challenges

(2010) V. Wakelam et al.   SPACE SCIENCE REVIEWS

QUANTUM CHEMICAL PREDICTIONS OF THE PROPERTIES OF KNOWN AND POSTULATED NEUTRAL INTERSTELLAR MOLECULES

(2009) David E. Woon et al.   ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES

Microscopic branching processes: The O + O2reaction and its relaxed potential representations

(2009) Sergio Rampino et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Born–Oppenheimer quantum dynamics of the C(D1)+H2 reaction on the CH2 ã A11 and b̃ B11 surfaces

(2009) Paolo Defazio et al.   JOURNAL OF CHEMICAL PHYSICS

A comparison of the quantum state-specific efficiency of N + N2 reaction computed on different potential energy surfaces

(2009) Sergio Rampino et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The O + O2 reaction: quantum detailed probabilities and thermal rate coefficients

(2009) Sergio Rampino et al.   THEORETICAL CHEMISTRY ACCOUNTS

Relativistic and electron correlation effects in static dipole polarizabilities for the group-14 elements from carbon to elementZ=114: Theory and experiment

(2008) Christian Thierfelder et al.   PHYSICAL REVIEW A