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

A study of the impact of long range interactions on the reactivity of N + N2 using the Grid Empowered Molecular Simulator GEMS

(2015) Sergio Rampino et al.   International Journal of Web and Grid Services

Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4→H2+CH3

(2010) Gerd Schiffel et al.   JOURNAL OF CHEMICAL PHYSICS

A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4→H2+CH3 reaction studied in full dimensionality

(2010) Gerd Schiffel et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic State-to-State Reactive Collisions among Open Shell Reactants with Conical Intersections: The OH(2Π) + F(2P) Example†

(2010) Alexandre Zanchet et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Quantum Wave Packet Method for State-to-State Reactive Scattering Calculations on AB + CD → ABC + D Reactions†

(2009) Marko T. Cvitaš et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Modeling the global potential energy surface of the N + N2 reaction from ab initio data

(2008) Ernesto Garcia et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS