We propose and discuss an efficient scheme for the in silico sampling for parts of the
molecular chemical space by semiempirical tight-binding methods combined with a meta …

Conformer–rotamer sampling tool (CREST) is an open-source program for the efficient and
automated exploration of molecular chemical space. Originally developed in Pracht et …

The semiempirical tight-binding based quantum chemistry method GFN2-xTB is used in the
framework of meta-dynamics (MTD) to globally explore chemical compound, conformer, and …

An extended semiempirical tight-binding model is presented, which is primarily designed for
the fast calculation of structures and noncovalent interaction energies for molecular systems …

We propose a semiempirical quantum chemical method, designed for the fast calculation of
molecular Geometries, vibrational Frequencies and Non-covalent interaction energies …

The identification of low-energy conformers for a given molecule is a fundamental problem
in computational chemistry and cheminformatics. We assess here a conformer search that …

Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of
the fundamental principles underlying different computational methods. Fully revised and …

Methods to search for low‐energy conformations, to generate a Boltzmann‐weighted
ensemble of configurations, or to generate classical‐dynamical trajectories for molecular …

Ensemble based virtual screening refers to the use of conformational ensembles from crystal
structures, NMR studies or molecular dynamics simulations. It has gained greater …

Large transition‐metal complexes are used in numerous areas of chemistry. Computer‐
aided theoretical investigations of such complexes are limited by the sheer size of real …