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 …
Benchmark calculations of interaction energies in noncovalent complexes and their applications
J Rezac, P Hobza - Chemical reviews, 2016 - ACS Publications
Data sets of benchmark interaction energies in noncovalent complexes are an important tool
for quantifying the accuracy of computational methods used in this field, as well as for the …
for quantifying the accuracy of computational methods used in this field, as well as for the …
[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 …
A robust and accurate tight-binding quantum chemical method for structures, vibrational frequencies, and noncovalent interactions of large molecular systems …
S Grimme, C Bannwarth… - Journal of chemical theory …, 2017 - ACS Publications
We propose a novel, special purpose semiempirical tight binding (TB) method for the
calculation of structures, vibrational frequencies, and noncovalent interactions of large …
calculation of structures, vibrational frequencies, and noncovalent interactions of large …
Extension of the D3 dispersion coefficient model
A new model, termed D4, for the efficient computation of molecular dipole-dipole dispersion
coefficients is presented. As in the related, well established D3 scheme, these are obtained …
coefficients is presented. As in the related, well established D3 scheme, these are obtained …
Atomic-level structure determination of amorphous molecular solids by NMR
Abstract Structure determination of amorphous materials remains challenging, owing to the
disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder …
disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder …
Parametrization and benchmark of DFTB3 for organic molecules
M Gaus, A Goez, M Elstner - Journal of Chemical Theory and …, 2013 - ACS Publications
DFTB3 is a recent extension of the self-consistent-charge density-functional tight-binding
method (SCC-DFTB) and derived from a third order expansion of the density functional …
method (SCC-DFTB) and derived from a third order expansion of the density functional …
Topological molecular nanocarbons: All-benzene catenane and trefoil knot
Y Segawa, M Kuwayama, Y Hijikata, M Fushimi… - Science, 2019 - science.org
The generation of topologically complex nanocarbons can spur developments in science
and technology. However, conventional synthetic routes to interlocked molecules require …
and technology. However, conventional synthetic routes to interlocked molecules require …