Zobrazeno 1 - 6
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pro vyhledávání: '"Yannick Franzke"'
Autor:
Yannick Franzke, Jason Yu
Publikováno v:
Journal of Chemical Theory and Computation. 18:2246-2266
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::50435180edf123b803f97af5fe57357f
https://doi.org/10.1021/acs.jctc.1c01175
https://doi.org/10.1021/acs.jctc.1c01175
We read the Matters Arising article by Dariusz W. Szczepanik and Miquel Solà with interest, and recognized several misinterpretations (based on oversimplifications) of our work and also errors that results from inappropriate/insufficient methods app
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2a3940f1ec54d39e31c7131ae3659817
https://doi.org/10.26434/chemrxiv-2023-p0f1s
https://doi.org/10.26434/chemrxiv-2023-p0f1s
Autor:
Yannick Franzke, Jason Yu
Publikováno v:
Journal of Chemical Theory and Computation. 18:323-343
We present a highly efficient implementation of the electron-nucleus hyperfine coupling matrix within the one-electron exact two-component (X2C) theory. The complete derivative of the X2C Hamiltonian is formed, that is, the derivatives of the unitary
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c608e1683e9bb4eac300c3c23f5c6423
https://doi.org/10.1021/acs.jctc.1c01027
https://doi.org/10.1021/acs.jctc.1c01027
Autor:
Yannick Franzke
The self-consistent and complex spin-orbit exact two component (X2C) formalism for NMR spin-spin coupling constants [J. Chem. Theory Comput. 17, 3974-3994 (2021)] is reduced to a scalar one-component ansatz. This way, the first-order response term ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::46ea5122060226c18ffea710354e50a9
https://doi.org/10.26434/chemrxiv-2022-n0mjp
https://doi.org/10.26434/chemrxiv-2022-n0mjp
Autor:
Yannick Franzke, Christof Holzer
Publikováno v:
The Journal of chemical physics. 157(3)
Meta-generalized gradient approximations (meta-GGAs) and local hybrid functionals generally depend on the kinetic energy density τ. For magnetic properties, this necessitates generalizations to ensure gauge invariance. In most implementations, τ is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ff97096193a80ffef9bf01c4fe899283
https://pubmed.ncbi.nlm.nih.gov/35868928
https://pubmed.ncbi.nlm.nih.gov/35868928
Autor:
Yannick Franzke, Christof Holzer
Publikováno v:
The Journal of Chemical Physics, 157 (3), Art.Nr. 034108
Local hybrid functionals are a more flexible class of density functional approximations, allowing for a position-dependent admixture of exact exchange. This additional flexibility, however, comes with a more involved mathematical form and a more comp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d6c8173ac7c380141ae2f7842b7e7cc5