A review of computational studies of magnetically induced current density susceptibilities in
molecules and their relation to experiments is presented. The history of the investigation of …

There is a consensus that the interaction of organic molecules with the surfaces of naturally-
occurring minerals might have played a crucial role in chemical evolution and …

This article primarily discusses the utility of vibrational perturbation theory for the prediction
of X–H stretching vibrations with particular focus on the specific variant, second-order …

This work aims at extending the semi-experimental (SE) approach for deriving accurate
equilibrium structures to large molecular systems of organic and biological interest. SE …

Benchmark scalar-relativistic coupled-cluster calculations for dissociation energies of the 20
diatomic molecules containing 3d transition metals in the 3dMLBE20 database (J. Chem …

Ethane oxidation at intermediate temperatures and high pressures has been investigated in
both a laminar flow reactor and a rapid compression machine (RCM). The flow-reactor …

The equilibrium geometry of the lowest energy structure of water dimer [(H2O) 2] has been
investigated using coupled cluster theory. A hierarchy of conventional coupled cluster …

We use ab initio coupled-cluster theory to compute the spectral function of the uniform
electron gas at a Wigner-Seitz radius of rs= 4. The coupled-cluster approximations we …

A number of iterative and perturbative approximations to the full equation-of-motion coupled
cluster method with single, double, and triple excitations (EOM-CCSDT) are evaluated in the …

The theory of non-orthogonal spin-adaptation for closed-shell molecular systems is applied
to coupled cluster methods with quadruple excitations (CCSDTQ). Calculations at this level …