The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

Luminescent complexes of heavy metals such as iridium, platinum, and ruthenium play an
important role in photocatalysis and energy conversion applications as well as organic light …

Natural organisms such as photosynthetic bacteria, algae, and plants employ complex
molecular machinery to convert solar energy into biochemical fuel. An important common …

Two competing solvation pathways of 3‐methylcatechol (MC), an atmospherically relevant
aromatic molecule, with up to five water molecules were explored in detail by using a …

Quantum mechanics/molecular mechanics (QM/MM) methods offer a very appealing option
for the computational study of enzymatic reaction mechanisms, by separating the problem …

We present a general scheme of range-separated hybrid functionals in which the mixing
parameters of Fock exchange are fully nonempirical and determined solely from the …

A fundamental tenet of quantum mechanics is that properties should be independent of
representation. In self-consistent field methods such as density functional theory, this …

A simple and robust range-separated (RS) double-hybrid (DH) time-dependent density
functional approach is presented for the accurate calculation of excitation energies of …

Photogenerated spin-correlated radical pairs (SCRPs) in electron donor–bridge–acceptor
(D–B–A) molecules can act as molecular qubits and inherently spin qubit pairs. SCRPs can …