Zobrazeno 1 - 10
of 461
pro vyhledávání: '"Bernd M. Rode"'
Publikováno v:
Molecules, Vol 19, Iss 12, Pp 21253-21275 (2014)
Especially for larger molecules relevant to life sciences, vibrational self-consistent field (VSCF) calculations can become unmanageably demanding even when only first and second order potential coupling terms are considered. This paper investigates
Externí odkaz:
https://doaj.org/article/95c0866d5b3b40c4b5388e59a02a5b8a
Autor:
Bernd M. Rode, Thomas Jakschitz, Jean-Christophe Noël, Ronald Gstir, Peter Rutzinger, Günther K. Bonn, Daniela Rainer, Martin Fischnaller
Publikováno v:
Pure and Applied Chemistry. 92:485-491
Liquids for electronic cigarettes and the vapor generated from them were examined by chemical and biological methods in order to reveal potential risk factors and their acceptability for consumers. Although the majority of the liquids on the market a
Autor:
Daniel Moser, Shah Hussain, Bernd M. Rode, Thomas Jakschitz, Peter Leitner, Matthias Rainer, Przemyslaw A. Filipek, Günther K. Bonn
Publikováno v:
Toxicology and applied pharmacology. 430
Electronic cigarettes (e-cigarettes) have gained increasing popularity in recent years, mostly because they are supposed to be less harmful than regular cigarettes. Therefore, it is highly imperative to investigate possible noxious effects to protect
Autor:
Peter P. Passler, Bernd M. Rode
Publikováno v:
Chemical Physics Letters. 642:12-16
QMCF-MD simulations have been carried out for Pr(III), Nd(III), Pm(III) and Sm(III) ions in aqueous environment, employing ab initio quantum mechanical treatment for ion, first and second hydration shell. Interchanging prismatic structures are found
Autor:
Peter P. Passler, Bernd M. Rode
Publikováno v:
Chemical Physics Letters. 638:128-132
Hydration properties of trivalent thulium and ytterbium ions in aqueous solution are investigated via quantum mechanical charge field molecular dynamics (QMCF-MD) simulations. The QMCF-MD formalism is a special type of QM/MM simulation, where the che
Publikováno v:
Chemical Physics Letters. 635:120-126
A theoretical study of dysprosium(III) and holmium(III) in aqueous solution based on a quantum mechanical charge field-molecular dynamics (QMCF-MD) simulation is presented. The obtained structural and dynamical data were found to be in good agreement
Publikováno v:
Chemical Physics Letters. 625:116-120
A comparison of the hydration characteristics of di- and trivalent europium ions in aqueous solution is presented. The established quantum mechanical charge-field molecular dynamics (QMCF-MD) approach yielded two 30 ps simulations. Significant differ
Publikováno v:
Chemical Physics Letters. 619:66-70
MP2 energy evaluations required for the potential energy surface underlying a perturbation theory corrected vibrational self-consistent field (PT2-VSCF) calculation may be safely approximated with the RI-MP2 method. The wavenumbers of the 32 probed o
Autor:
Lorenz R. Canaval, Bernd M. Rode
Publikováno v:
Chemical Physics Letters. 618:78-82
Autor:
Christoph B. Messner, Christian W. Huck, Thomas S. Hofer, Günther K. Bonn, Bernd M. Rode, Oliver M.D. Lutz, Matthias Rainer
Publikováno v:
The Journal of Physical Chemistry B. 118:12232-12238
Immobilized metal ion affinity chromatography (IMAC) is an important chromatographic technique for biomolecules. In order to get a detailed understanding of the hydration of immobilized Fe(III), complexes of Fe(III) with methyl substituted iminodiace