This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

Abstract CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and
widely used molecular simulation program. It has been developed over the last three …

A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …

The field of organic electronics has been heavily impacted by the discovery and
development of π-conjugated conducting polymers. These polymers show great potential for …

Efficient and fast scintillators are in high demand in a variety of fields, such as medical
diagnostics, scientific instruments and high-energy physics. However, the trade-off between …

Development of the AMOEBA (atomic multipole optimized energetics for biomolecular
simulation) force field for proteins is presented. The current version (AMOEBA-2013) utilizes …

Since the electronic Schrödinger equation (SE) was first written down, it was clear that it
cannot be solved exactly for real molecular systems due to the electron-electron interaction …

Advances in theory and algorithms for electronic structure calculations must be incorporated
into program packages to enable them to become routinely used by the broader chemical …

It is well-known that time-dependent density functional theory (TDDFT) yields substantial
errors for the excitation energies of charge-transfer (CT) excited states, when approximate …

Presented is a polarizable force field based on a classical Drude oscillator framework,
currently implemented in the programs CHARMM and NAMD, for modeling and molecular …