We review the literature on the use of computational methods to study the reactions between
carbon dioxide and aqueous organic amines used to capture CO2 prior to storage, reuse, or …

Quantum Monte Carlo (QMC) is a family of stochastic methods for solving quantum many-
body problems such as the stationary Schrödinger equation. The review introduces basic …

We compute the interlayer bonding properties of graphite using an ab initio many-body
theory. We carry out variational and diffusion quantum Monte Carlo calculations and find an …

Density functional theory (DFT) within the generalized gradient approximation (GGA) is
known to poorly reproduce the experimental properties of liquid water. The poor description …

The structure of liquid water has been addressed by ab initiomolecular dynamics
simulations based on density functional theory. Exchange-correlation effects have been …

The positron, as the antiparticle of the electron, can form metastable states with atoms and
molecules before its annihilation with an electron. Such metastable matter–positron …

A new partition function for water dimer in the temperature range 200–500 K was developed
by exploiting the equations of state for real water vapor, liquid water, and ice, and …

An accurate description of noncovalent interaction energies is one of the most challenging
tasks in computational chemistry. To date, nonempirical CCSD (T)/CBS has been used as a …

Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the
earth, the prediction of its properties by high-level ab initio molecular dynamics simulations …

We develop a quantum embedding method that enables accurate and efficient treatment of
interactions between molecules and an environment, while explicitly including many-body …