Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Stefan, Behnle"'
Autor:
Johannes Henrichsmeyer, Michael Thelen, Marc Bröckel, Mariam Fadel, Stefan Behnle, Majda Sekkal‐Rahal, Reinhold F. Fink
Publikováno v:
ChemPhysChem.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::95a5eeea5aafe8bf6700992284d4a754
https://doi.org/10.1002/cphc.202300097
https://doi.org/10.1002/cphc.202300097
Autor:
Johannes Henrichsmeyer, Michael Thelen, Marc Bröckel, Mariam Fadel, Stefan Behnle, Majda Sekkal Rahal, Reinhold Fink
It is shown that repulsive interactions have a crucial influence on the structure of prototypical non-covalently bonded systems. To explain this, we propose a molecular orbital based model for the exchange-repulsion contribution to the total interact
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6cb2b0904120af16f65d3ab70ba7eaa8
https://doi.org/10.26434/chemrxiv-2022-l60b2
https://doi.org/10.26434/chemrxiv-2022-l60b2
Autor:
Stefan Behnle, Reinhold F. Fink
Publikováno v:
Journal of Chemical Theory and Computation. 17:3259-3266
We present a perturbation theory (PT) providing second-order energies that reproduce main group chemistry benchmark sets for reaction energies, barrier heights, and atomization energies with mean absolute deviations below 1 kcal mol-1. The PT is defi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d6610f52ebce22d97eaed6de6fd9030c
https://doi.org/10.1021/acs.jctc.1c00280
https://doi.org/10.1021/acs.jctc.1c00280
Autor:
Stefan Behnle, Reinhold F. Fink
Publikováno v:
The Journal of chemical physics. 156(12)
An accurate description of the electron correlation energy in closed- and open-shell molecules is shown to be obtained by a second-order perturbation theory (PT) termed REMP. REMP is a hybrid of the Retaining the Excitation degree (RE) and the Mølle
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::89aee81c165403efa627e1c877c3f143
https://pubmed.ncbi.nlm.nih.gov/35364878
https://pubmed.ncbi.nlm.nih.gov/35364878
Autor:
Stefan Behnle, Robert Richter, Luca Völkl, Paul Idzko, André Förstner, Uğur Bozkaya, Reinhold F. Fink
Publikováno v:
The Journal of Chemical Physics. 157:104111
The prediction of molecular properties such as equilibrium structures or vibrational wavenumbers is a routine task in computational chemistry. If very high accuracy is required, however, the use of computationally demanding ab initio wavefunction met
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f69f92e00d411248e2313d8cbb9a0aa6
https://doi.org/10.1063/5.0105628
https://doi.org/10.1063/5.0105628
Autor:
Jaita, Banerjee, Stefan, Behnle, Martin C E, Galbraith, Volker, Settels, Bernd, Engels, Ralf, Tonner, Reinhold F, Fink
Publikováno v:
Journal of computational chemistry. 39(14)
We present a comparative study of metal-organic interface properties obtained from dispersion corrected density functional theory calculations based on two different approaches: the periodic slab-supercell technique and cluster models with 32-290 Ag
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::2e21bd723a191417cf7c69c2d0b2b63d
https://pubmed.ncbi.nlm.nih.gov/29399820
https://pubmed.ncbi.nlm.nih.gov/29399820
Autor:
Stefan Behnle, Reinhold F. Fink
Publikováno v:
The Journal of Chemical Physics. 150:124107
We propose a new perturbation theoretical approach to the electron correlation energy by choosing the zeroth order Hamiltonian as a linear combination of the corresponding "Retaining the Excitation degree" (RE) and the Møller-Plesset (MP) operators.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1dec19c5fa9df4a0b04e2d9317997173
https://doi.org/10.1063/1.5086168
https://doi.org/10.1063/1.5086168
Publikováno v:
Chem. Commun.. 50:7821-7823
A BN substituted hexabenzotriphenylene (B3N3) closes one C–C-bond upon irradiation in the presence of iodine to yield a phenanthrene annelated B3N3 tribenzoperylene. Upon hydrolysis a B2N2 dibenzoperylene is obtained.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::12bd3ab724d0daf8092fa233d6678655
https://doi.org/10.1039/c4cc01424c
https://doi.org/10.1039/c4cc01424c