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 …

TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …

Few concepts are as frequently used as aromaticity in the current chemical literature. 1 This
may be quantified by ca. 300 000 papers dealing with the aromatic properties of chemical …

Quantum mechanical calculations of magnetic behavior in molecules are present in the
literature dating at least as far back as London's treatment of diamagnetic anisotropy in …

Every attempt to employ mathematical methods in the study of chemical questions must be
considered profoundly irrational and contrary to the spirit of chemistry. If mathematical …

Digital quantum computers provide a computational framework for solving the Schrödinger
equation for a variety of many‐particle systems. Quantum computing algorithms for the …

Hydrocarbons and their transformations play major roles in chemistry as raw materials and
sources of energy. Diminishing petroleum supplies, regulatory problems, and environmental …

We present a scheme for the calculation of magnetic response parameters in insulators
using ultrasoft pseudopotentials. It uses the gauge-including projector augmented wave …

Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

This book provides an introduction to the essentials of relativistic effects in quantum
chemistry, and a reference work that collects all the major developments in this field. It is …