Raw natural gas and crude oil contain a variety of sulfurous species such as H 2 S, COS, CS
2, mercaptans, and organosulfur complexes that lead to the formation of SO 2 and other …

The recently proposed left-eigenstate completely renormalized (CR) coupled-cluster (CC)
method with singles, doubles, and noniterative triples, termed CR-CC (2, 3)[Piecuch and …

Active-space coupled-cluster (CC) methods, including their origin and recent developments,
are reviewed, and further challenges in this area are briefly discussed. The focus is on the …

The initial pathways of JP‐10 (exo‐tetrahydrodicyclopentadiene) decomposition are
expected to have a significant effect on combustion and pyrolysis behavior of the fuel …

A single-sheeted potential energy surface is reported for the electronic ground-state of H 2 S
by fitting accurate multireference configuration interaction energies calculated using aug-cc …

Optical waveguide (OWG) sensors are widely used in gas detection, and sensitive materials
are the key factors affecting sensor performance. Herein, we report on a 5, 10, 15, 20-tetrakis …

The recently developed restricted open-shell, size extensive, left eigenstate, completely
renormalized (CR), coupled-cluster (CC) singles (S), doubles (D), and noniterative triples (T) …

The processes of etching and diffusion of atomic oxygen on the reconstructed Si (100)-2× 1
surface are investigated using an embedded cluster QM/MM (Quantum …

A global double many-body expansion potential energy surface is reported for the electronic
ground state of H2S by fitting accurate ab initio energies calculated at the multireference …

Using the ground-state energy of O 16 obtained with the realistic V UCOM interaction as a
test case, we present a comprehensive comparison of different configuration interaction (CI) …