Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Eike Caldeweyher"'
Autor:
Gian Marco Ghiandoni, Eike Caldeweyher
Publikováno v:
Scientific Reports, Vol 13, Iss 1, Pp 1-11 (2023)
Abstract Hydrogen bonding is an interaction of great importance in drug discovery and development as it may significantly affect chemical and biological processes including the interaction of small molecules with other molecules, proteins, and membra
Externí odkaz:
https://doaj.org/article/753e976b33274c0bb85ee46134463854
Publikováno v:
Physical Chemistry Chemical Physics. 24:10599-10610
We present the open-source framework kallisto that enables the efficient and robust calculation of quantum mechanical features for atoms and molecules. For a benchmark set of 49 experimental molecular polarizabilities, the predictive power of the pre
Autor:
Eike Caldeweyher, Masha Elkin, Golsa Gheibi, Magnus Johansson, Christian Sköld, Per-Ola Norrby, John Hartwig
The borylation of aryl and heteroaryl C–H bonds is valuable for the site-selective functionalization of C–H bonds in complex molecules. Iridium catalysts ligated by bipyridine ligands catalyze the borylation of the aryl C–H bonds that are most
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::84242732d235874cd1181c0e68cdefaa
https://doi.org/10.26434/chemrxiv-2022-7qw68
https://doi.org/10.26434/chemrxiv-2022-7qw68
The strongly attractive noncovalent interactions of charged atoms or molecules with p-systems are important binding motifs in many chemical and biological systems. These so-called ion-pi interactions play a major role in enzymes, molecular recognitio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5b9b43a4ca41d18aff456f451a06cf03
https://doi.org/10.26434/chemrxiv.13497135.v3
https://doi.org/10.26434/chemrxiv.13497135.v3
The strongly attractive non-covalent interactions of charged atoms or molecules with pi-systems are important bonding motifs in many chemical and biological systems. These so-called ion-pi interactions play a major role in enzymes, molecular recognit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e49b3401b40ee86bbcc67e4abd1e9103
https://doi.org/10.26434/chemrxiv.13497135.v1
https://doi.org/10.26434/chemrxiv.13497135.v1
Autor:
Christoph Bannwarth, Sebastian Spicher, Stefan Grimme, Jakob Seibert, Sebastian Ehlert, Philipp Pracht, Andreas Hansen, Eike Caldeweyher
Publikováno v:
WIREs Computational Molecular Science. 11
Publikováno v:
Physical chemistry chemical physics : PCCP. 22(16)
We present an extension of the DFT-D4 model [J. Chem. Phys., 2019, 150, 154122] for periodic systems. The main new ingredients are additional reference polarizabilities for highly-coordinated group 1-5 elements derived from pseudo-periodic electrosta
We propose a semiempirical quantum chemical method, designed for the fast calculation of molecular Geometries, vibrational Frequencies and Non-covalent interaction energies (GFN) of systems with up to a few thousand atoms. Like its predecessors GFN-x
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5d18380b8dc082a0f4b053d94403329f
https://doi.org/10.26434/chemrxiv.8326202
https://doi.org/10.26434/chemrxiv.8326202
Autor:
Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian Spicher, Christoph Bannwarth, Stefan Grimme
The so-called D4 model is presented for the accurate computation of London dispersion interactions in density functional theory approximations (DFT-D4) and generally for atomistic modelling methods. In this successor to the DFT-D3 model, the atomic c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f2d3b315d758c73f53b2bebca33d8bbb
https://doi.org/10.26434/chemrxiv.7430216
https://doi.org/10.26434/chemrxiv.7430216
Autor:
Hagen Neugebauer, Markus Bursch, Stefan Grimme, Andreas Hansen, Sebastian Ehlert, Eike Caldeweyher
Publikováno v:
Accounts of chemical research. 52(1)
Quantum chemical methods are nowadays able to determine properties of larger chemical systems with high accuracy and Kohn-Sham density functional theory (DFT) in particular has proven to be robust and suitable for everyday applications of electronic