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 …

ChemShell is a modular computational chemistry package with a particular focus on hybrid
quantum mechanical/molecular mechanical (QM/MM) simulations. A core set of chemical …

The climbing image nudged elastic band method (CI-NEB) is used to identify reaction
coordinates and to find saddle points representing transition states of reactions. It can make …

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

Covalent organic frameworks (COFs) with a pore size beyond 5 nm are still rarely seen in
this emerging field. Besides obvious complications such as the elaborated synthesis of large …

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

Nature has devised intrinsic electric fields (IEFs) that are engaged in electrostatic catalysis of
enzymes. But, how does the IEF target its function in enzymes that involve several reaction …

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

The computational prediction of atomistic structure is a long-standing problem in physics,
chemistry, materials, and biology. Conventionally, force-fields or ab initio methods determine …

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