Zobrazeno 1 - 10
of 70
pro vyhledávání: '"Andreas Heßelmann"'
Autor:
Andreas Heßelmann
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 14, Iss 1, Pp 979-991 (2018)
Background: The quantum-chemical description of the interactions in water clusters is an essential basis for deriving accurate and physically sound models of the interaction potential for water to be used in molecular simulations. In particular, the
Externí odkaz:
https://doaj.org/article/02d2be4916944ad8844bd88c913ebbb5
Publikováno v:
The Journal of chemical physics. 157(23)
A systematic study is made of the accuracy and efficiency of a number of existing quadrature schemes for molecular Kohn–Sham Density-Functional Theory (DFT) using 408 molecules and 254 chemical reactions. Included are the fixed SG-x (x = 0–3) gri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::94c060411c9c24d84e7a40636eada9aa
https://pubmed.ncbi.nlm.nih.gov/36550055
https://pubmed.ncbi.nlm.nih.gov/36550055
Autor:
David A. Kreplin, Klaus Doll, Alexander O. Mitrushchenkov, Iakov Polyak, Thomas F. Miller, Tatiana Korona, Kirk A. Peterson, Peter J. Knowles, Hans-Joachim Werner, Qianli Ma, Frederick R. Manby, Daniel Kats, Andreas Heßelmann, Andreas Köhn, Guntram Rauhut, Joshua A. Black, Marat Sibaev
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (14), pp.144107. ⟨10.1063/5.0005081⟩
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (14), pp.144107. ⟨10.1063/5.0005081⟩
International audience; Molpro is a general purpose quantum chemistry software package with a long development history. It was originally focused on accurate wavefunction calculations for small molecules but now has many additional distinctive capabi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::34e31d0341cd07fb2a754366eb63a9c2
https://hal.archives-ouvertes.fr/hal-02867077
https://hal.archives-ouvertes.fr/hal-02867077
Autor:
Oinam Romesh Meitei, Andreas Heßelmann
Publikováno v:
Computational and Theoretical Chemistry. 1129:57-69
The calculation of intermolecular dispersion energies within a time-dependent density-functional theory framework (TDDFT) is reviewed. While the commonly used route to compute dispersion energies is to employ the Casimir-Polder integral transform and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7d9044f3ee9e9f60b530989dd5c68b93
https://doi.org/10.1016/j.comptc.2018.02.019
https://doi.org/10.1016/j.comptc.2018.02.019
Autor:
Timothy Clark, Andreas Heßelmann
Publikováno v:
Physical Chemistry Chemical Physics. 20:22849-22855
Contrary to recent reports, the σ-hole interaction energies of complexes between the carbon tetrahalides CX3I (X = F, Cl, Br, I) and halide anions Y− (Y = F, Cl, Br, I) are described very well by the simple Coulombic σ-hole concept if it is appli
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::250be5666112895faa12db22630268d7
https://doi.org/10.1039/c8cp03079k
https://doi.org/10.1039/c8cp03079k
Autor:
Kenneth D. Jordan, Andreas Heßelmann
Publikováno v:
The Journal of Physical Chemistry C. 123:10163-10165
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f1eb7bda089628970df8a98146fb37f4
https://doi.org/10.1021/acs.jpcc.9b02326
https://doi.org/10.1021/acs.jpcc.9b02326
Publikováno v:
ChemPhysChem. 18:772-784
The traditional "Fδ-" picture of fluorine suggests that it can only interact with electrophilic centers such as backbone-carbonyl carbon atoms or hydrogen-bond donors in proteins. We show that this view, which neglects polarization, is incomplete an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::79fb9d7aa3ed18d5b0f57d44a3c6da7b
https://doi.org/10.1002/cphc.201700027
https://doi.org/10.1002/cphc.201700027
Publikováno v:
Journal of Chemical Theory and Computation. 13:274-285
The self-assembly of molecular building blocks is a promising route to low-cost nanoelectronic devices. It would be very appealing to use computer-aided design to identify suitable molecules. However, molecular self-assembly is guided by weak interac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::63d6378d707fd3aa474d71f084733623
https://doi.org/10.1021/acs.jctc.6b00869
https://doi.org/10.1021/acs.jctc.6b00869
Publikováno v:
Journal of Molecular Modeling. 25
The recently introduced “Feynman” dispersion correction for MNDO (MNDO-F) has been extended to include the elements fluorine, chlorine, bromine and iodine and the original parameterization for hydrogen, carbon, nitrogen and oxygen improved by all
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4fdfc4849697c5abfdc4dd44ab206dc4
https://doi.org/10.1007/s00894-019-4038-z
https://doi.org/10.1007/s00894-019-4038-z
Autor:
Andreas Heßelmann, Federica Ferraro
Publikováno v:
Journal of Molecular Modeling. 25
The folding equilibrium of the Wilcox torsion balance in solution has been studied using a molecular mechanics method for sampling the conformational space and semi-empirical and density-functional quantum chemistry methods for characterizing the rel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8bd1ab7c9151302caf07d2828ede595f
https://doi.org/10.1007/s00894-019-3935-5
https://doi.org/10.1007/s00894-019-3935-5