Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Kevin Klahr"'
Publikováno v:
Journal of Chemical Theory and Computation. 14:5631-5644
We present a benchmark study on equilibrium structures optimized with subsystem density functional theory (sDFT) employing a new analytical gradient implementation in the program SERENITY. Geometry optimizations are performed on all complexes of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e8a1b5e91823a4ae4344e688ccaed14b
https://doi.org/10.1021/acs.jctc.8b00475
https://doi.org/10.1021/acs.jctc.8b00475
Autor:
David Schnieders, Jan P. Unsleber, Michael Böckers, Johannes Neugebauer, Thomas Dresselhaus, Kevin Klahr, Dennis Barton
Publikováno v:
Journal of Computational Chemistry. 39:788-798
We present the new quantum chemistry program Serenity. It implements a wide variety of functionalities with a focus on subsystem methodology. The modular code structure in combination with publicly available external tools and particular design conce
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b152e833d428dac5f8703814b829c2ab
https://doi.org/10.1002/jcc.25162
https://doi.org/10.1002/jcc.25162
Autor:
Frederik Heins, Alexander Hepp, Constantin G. Daniliuc, Sergei Krupski, F. Ekkehardt Hahn, Johannes Neugebauer, Daniel Paul, Frank Glorius, Kevin Klahr
Publikováno v:
Organometallics. 36:1001-1008
The HOMO–LUMO energy gap of germylenes bearing CNHC∧Namido chelate ligands has been calculated in order to find suitable candidates for the activation of small molecules. Identified as promising structures, intramolecularly NHC-stabilized three-c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d24ddab5ac5e3c948d0d5e0830a78ef7
https://doi.org/10.1021/acs.organomet.6b00925
https://doi.org/10.1021/acs.organomet.6b00925
Publikováno v:
Physical Chemistry Chemical Physics-PCCP, 17(22), 14323-14341. The Royal Society of Chemistry
Schluens, D, Klahr, K, Mueck-Lichtenfeld, C, Visscher, L & Neugebauer, J 2014, ' Subsystem-DFT potential-energy curves for weakly interacting systems ', Physical Chemistry Chemical Physics-PCCP, vol. 17, no. 22, pp. 14323-14341 . https://doi.org/10.1039/c4cp04936e
Schluens, D, Klahr, K, Mueck-Lichtenfeld, C, Visscher, L & Neugebauer, J 2014, ' Subsystem-DFT potential-energy curves for weakly interacting systems ', Physical Chemistry Chemical Physics-PCCP, vol. 17, no. 22, pp. 14323-14341 . https://doi.org/10.1039/c4cp04936e
Kohn–Sham density-functional theory (DFT) within the local-density approximation (LDA) or the generalized-gradient approximation (GGA) is known to fail for the correct description of London dispersion interactions. Often, not even bound potential-e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0fa5873256e7102c38f18f9cd93de22b
https://pubmed.ncbi.nlm.nih.gov/25536412
https://pubmed.ncbi.nlm.nih.gov/25536412