Extended tight‐binding quantum chemistry methods
This review covers a family of atomistic, mostly quantum chemistry (QC) based
semiempirical methods for the fast and reasonably accurate description of large molecules …
semiempirical methods for the fast and reasonably accurate description of large molecules …
Computational discovery of transition-metal complexes: from high-throughput screening to machine learning
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
Stability-limiting heterointerfaces of perovskite photovoltaics
Optoelectronic devices consist of heterointerfaces formed between dissimilar
semiconducting materials. The relative energy-level alignment between contacting …
semiconducting materials. The relative energy-level alignment between contacting …
Mol* Viewer: modern web app for 3D visualization and analysis of large biomolecular structures
Large biomolecular structures are being determined experimentally on a daily basis using
established techniques such as crystallography and electron microscopy. In addition …
established techniques such as crystallography and electron microscopy. In addition …
[HTML][HTML] The ORCA quantum chemistry program package
F Neese, F Wennmohs, U Becker… - The Journal of chemical …, 2020 - pubs.aip.org
In this contribution to the special software-centered issue, the ORCA program package is
described. We start with a short historical perspective of how the project began and go on to …
described. We start with a short historical perspective of how the project began and go on to …
Robust and efficient implicit solvation model for fast semiempirical methods
We present a robust and efficient method to implicitly account for solvation effects in modern
semiempirical quantum mechanics and force fields. A computationally efficient yet accurate …
semiempirical quantum mechanics and force fields. A computationally efficient yet accurate …
Automated exploration of the low-energy chemical space with fast quantum chemical methods
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 …
molecular chemical space by semiempirical tight-binding methods combined with a meta …
[HTML][HTML] DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …
efficient methods for carrying out atomistic quantum mechanical simulations. By …
GFN2-xTB—An accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent …
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 …
the fast calculation of structures and noncovalent interaction energies for molecular systems …
Exploration of chemical compound, conformer, and reaction space with meta-dynamics simulations based on tight-binding quantum chemical calculations
S Grimme - Journal of chemical theory and computation, 2019 - ACS Publications
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 …
framework of meta-dynamics (MTD) to globally explore chemical compound, conformer, and …