Endergonic photocatalysis is the use of light to perform catalytic reactions that are
thermodynamically unfavourable. While photocatalysis has become a powerful tool in …

This review considers noncovalent bonds between divalent chalcogen centers. In the first
part we present X-ray data taken from the solid state structures of dimethyl-and diphenyl …

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 chemical composition of small organic molecules is often very similar to amino acid side
chains or the bases in nucleic acids, and hence there is no a priori reason why a molecular …

A special type of C–H functionalization can be achieved through C–H insertion combined
with Cope rearrangement (CHCR) in the presence of dirhodium catalysts. This type of …

The Gaussian-4 theory (G4 theory) for the calculation of energies of compounds containing
first-(Li–F), second-(Na–Cl), and third-row main group (K, Ca, and Ga–Kr) atoms is …

A set of 148 molecules having well-established enthalpies of formation at 298 K is
presented. This set, referred to as the G2 neutral test set, includes the 55 molecules whose …

Autonomous reaction network exploration algorithms offer a systematic approach to explore
mechanisms of complex chemical processes. However, the resulting reaction networks are …

A density functional theory exchange-correlation functional for the exploration of reaction
mechanisms is proposed. This functional, denoted BMK (Boese-Martin for Kinetics), has an …

A family of segmented contracted basis sets is proposed, denoted pcSseg-n, which are
optimized for calculating nuclear magnetic shielding constants. For the elements H–Ar …