Zobrazeno 1 - 10
of 135
pro vyhledávání: '"Heinrich L. Selzle"'
Autor:
Sergey Yu. Ketkov, Heinrich L. Selzle
Publikováno v:
Angewandte Chemie International Edition. 51:11527-11530
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f746d7f0ded6dc74955899e57a0c500
https://doi.org/10.1002/anie.201205164
https://doi.org/10.1002/anie.201205164
Autor:
S. D. Chao, Yi-Hsieh Wang, H. J. Neusser, Edward W. Schlag, Sheng Hsien Lin, Hirobumi Mineo, Heinrich L. Selzle, Y Teranishi
Publikováno v:
Chemical Physics Letters. 486:104-109
A main purpose of this Letter is to show how to employ the inverse Born–Oppenheimer approximation as a basis set to study zero kinetic energy (ZEKE) spectroscopy and the autoionization dynamics of the ZEKE states. The calculations of channel coupli
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4b478f1584c55a048b64ce070e5cc3f1
https://doi.org/10.1016/j.cplett.2009.12.092
https://doi.org/10.1016/j.cplett.2009.12.092
Publikováno v:
Chemical Physics Letters. 462:1-5
Hydrogen bonds are essential elements in protein structure and dynamics. We show that such bonds are strongly dominated by entropic contributions of the environment that can be at least as important as energetic considerations. These contributions ar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a4ece670219d71f5a8bc4caf68b1c4b3
https://doi.org/10.1016/j.cplett.2008.04.129
https://doi.org/10.1016/j.cplett.2008.04.129
Autor:
S. D. Chao, Heinrich L. Selzle, L. Yao, Sheng Hsien Lin, Edward W. Schlag, Hans Jürgen Neusser
Publikováno v:
Zeitschrift für Physikalische Chemie. 221:633-646
In this paper, we derive the double-resonance and single-resonance two photon absorption cross sections for zero electron kinetic energy (ZEKE) spectroscopy using the inverse Born–Oppenheimer approximation (IBOA) as a basis set. Quantum chemistry c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4d98015b1511570b2c63a21ef8c32653
https://doi.org/10.1524/zpch.2007.221.5.633
https://doi.org/10.1524/zpch.2007.221.5.633
Autor:
Heinrich L. Selzle, Sergey Yu. Ketkov
Publikováno v:
Zeitschrift für Physikalische Chemie. 221:597-607
The geometry of the bis(η6-benzene)chromium neutral molecule 1 and cation 1 + have been optimized at various DFT levels with use of LSDA, GGA and hybride functionals. An increase in the Cr–C distances and a decrease in the C–H distances on ioniz
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::beb011a21e174caa897a4b11f9a41d01
https://doi.org/10.1524/zpch.2007.221.5.597
https://doi.org/10.1524/zpch.2007.221.5.597
Publikováno v:
Angewandte Chemie. 119:3258-3273
Biologische Systeme transportieren Ladungen und reaktive Prozesse haufig uber betrachtliche Entfernungen. Traditionelle Modelle der chemischen Kinetik konnen solche extremen distalen Prozesse gewohnlich nicht beschreiben. In diesem Aufsatz betrachten
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c42533141ea79875119f2db9a40c09f5
https://doi.org/10.1002/ange.200601623
https://doi.org/10.1002/ange.200601623
Publikováno v:
Journal of the Chinese Chemical Society. 53:265-270
Ramachandran plots display the dihedral angles of a single protein residue. We propose a crossed torsion angle plot called SSY-plot between two neighboring amino acids and demonstrate that a special coherence motion can exist between some very specia
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c46da85df781179e61048e0f7c672315
https://doi.org/10.1002/jccs.200600031
https://doi.org/10.1002/jccs.200600031
Publikováno v:
The Journal of Physical Chemistry A. 110:8497-8500
The dissociation of peptide ions has been found to have ultrafast components that in many ways are uniquely different from typical unimolecular kinetics. As such, some peptide reactions provide new channels, which do not conform to statistical models
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b55f30b5e2bda27afad33148216210de
https://doi.org/10.1021/jp055764l
https://doi.org/10.1021/jp055764l
Publikováno v:
Organometallics. 25:1712-1716
Two-color multiphoton mass-analyzed threshold ionization (MATI) spectra of jet-cooled (η6-C6D6)2Cr and (η6-C6D5H)(η6-C6D6)Cr have been obtained for the first time with excitation of the sandwich molecules via vibronic components of the 3dz2 → R4
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7ca9d43b3e0e507740af14dd4d706f71
https://doi.org/10.1021/om0509950
https://doi.org/10.1021/om0509950
Publikováno v:
Israel Journal of Chemistry. 44:65-69
Zero kinetic energy-mass-analyzed threshold ionization (ZEKE-MATI) spectra of jet-cooled (η b -C 6 H 6 ) 2 Cr have been obtained for the first time with use of the 3d z 2 → R4p x , y Rydberg transition as the initial step of the electronic excitat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ba6473507934f401d8ef153d73ef8733
https://doi.org/10.1560/hmxu-jqn1-5xj2-ey5d
https://doi.org/10.1560/hmxu-jqn1-5xj2-ey5d