To date, the program for the development of methods and models for atomistic and
continuum simulation directed toward chemicals and materials has reached an incredible …

For the investigation of chemical reaction networks, the identification of all relevant
intermediates and elementary reactions is mandatory. Many algorithmic approaches exist …

The rational design of molecules and materials is becoming more and more important. With
the advent of powerful computer systems and sophisticated algorithms, quantum chemistry …

In this paper, the intermolecular structural study asserted by the vibrational analysis in the
stretch frequencies of hydrogen bonds (π⋯ H) and dihydrogen bonds (H− δ⋯ H+ δ) have …

A virtual molecular modeling kit is developed based on GPU-enabled interactive ab initio
molecular dynamics (MD). The code uses the TeraChem and VMD programs with a modified …

Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is,
despite the remarkable progress in quantum chemistry, still a major challenge. Black‐box …

The universal force field (UFF) is a broadly applicable classical force field that contains
parameters for almost every atom type of the periodic table. This force field is non-reactive …

The general procedure underlying Hartree–Fock and Kohn–Sham density functional theory
calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan–Hall …

The impossibility of experiencing the molecular world with our senses hampers teaching
and understanding chemistry because very abstract concepts (such as atoms, chemical …

Chemical reactivity of a set of reactants is determined by its potential (electronic) energy
(hyper) surface. The high dimensionality of this surface renders it difficult to efficiently …