Revisiting the F + HCl → HF + Cl reaction using a multireference coupled-cluster method

Internally contracted multireference coupled-cluster theory in a multistate framework

(2016) Yuri Alexandre Aoto et al.   JOURNAL OF CHEMICAL PHYSICS

Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12A′ potential energy surface

(2016) Mengna Bai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Perimetric coordinate system in potential energy surfaces, spline interpolations, and the study of triatomic reaction dynamics

(2014) Yuri Alexando Aoto et al.   THEORETICAL CHEMISTRY ACCOUNTS

Explicitly correlated internally contracted multireference coupled-cluster singles and doubles theory: ic-MRCCSD(F12∗)

(2013) Wenlan Liu et al.   CHEMICAL PHYSICS LETTERS

Accurate Determination of Barrier Height and Kinetics for the F + H2O → HF + OH Reaction

(2013) Thanh Lam Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

State-to-state quantum dynamics of the F + HCl (vi = 0, ji = 0) → HF(vf, jf) + Cl reaction on the ground state potential energy surface

(2013) Anyang Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate quantum wave packet calculations for the F + HCl → Cl + HF reaction on the ground 12A′ potential energy surface

(2012) Niyazi Bulut et al.   JOURNAL OF CHEMICAL PHYSICS

Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory

(2012) Matthias Hanauer et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Restoring full size extensivity in internally contracted multireference coupled cluster theory

(2012) Matthias Hanauer et al.   JOURNAL OF CHEMICAL PHYSICS

An ab initio based full-dimensional global potential energy surface for FH2O(X2A′) and dynamics for the F + H2O → HF + HO reaction

(2012) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly

(2011) Matthias Hanauer et al.   JOURNAL OF CHEMICAL PHYSICS

An orbital-invariant internally contracted multireference coupled cluster approach

(2011) Francesco A. Evangelista et al.   JOURNAL OF CHEMICAL PHYSICS

Rotational, Steric, and Coriolis Effects on the F + HCl → HF + Cl Reaction on the 12A′ Ground-State Surface†

(2009) Paolo Defazio et al.   JOURNAL OF PHYSICAL CHEMISTRY A