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 …

Multireference electron correlation methods describe static and dynamical electron
correlation in a balanced way and, therefore, can yield accurate and predictive results even …

The ultrafast photoinduced ring-opening of 1, 3-cyclohexadiene constitutes a textbook
example of electrocyclic reactions in organic chemistry and a model for photobiological …

The ability of molecular photoswitches to convert on/off responses into large macroscale
property change is fundamental to light-responsive materials. However, moving beyond …

Developed over the past decade, TeraChem is an electronic structure and ab initio
molecular dynamics software package designed from the ground up to leverage graphics …

Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …

The initial phases of drug discovery–in silico drug design–could benefit from first principle
Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics (MD) simulations …

A new improved implementation of the second-order multiconfiguration self-consistent field
optimization method of Werner and Knowles [J. Chem. Phys. 82, 5053 (1985)] is presented …

Computational spectroscopy is becoming a mandatory tool for the interpretation of the
complex, and often congested, spectral maps delivered by modern non-linear multi-pulse …

The chromophore of the green fluorescent protein (GFP) is critical for probing environmental
influences on fluorescent protein behavior. Using the aqueous system as a bridge between …