P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …

PSI4 is a free and open-source ab initio electronic structure program providing
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …

We introduce the Open Force Field (OpenFF) 2.0. 0 small molecule force field for drug-like
molecules, code-named Sage, which builds upon our previous iteration, Parsley. OpenFF …

Psi4 is an ab initio electronic structure program providing methods such as Hartree–Fock,
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …

Classical empirical force fields have dominated biomolecular simulation for over 50 years.
Although widely used in drug discovery, crystal structure prediction, and biomolecular …

We present a methodology for defining and optimizing a general force field for classical
molecular simulations, and we describe its use to derive the Open Force Field 1.0. 0 small …

The accelerated discovery of materials for real world applications requires the achievement
of multiple design objectives. The multidimensional nature of the search necessitates …

A quantitative uncertainty metric controls error in neural network-driven chemical discovery -
Chemical Science (RSC Publishing) DOI:10.1039/C9SC02298H Royal Society of Chemistry …

Machine learning (ML) of quantum mechanical properties shows promise for accelerating
chemical discovery. For transition metal chemistry where accurate calculations are …