نتایج جستجو برای: vibrational normal mode
تعداد نتایج: 781689 فیلتر نتایج به سال:
We have used (57)Fe nuclear resonance vibrational spectroscopy (NRVS) to study the iron site in the iron-sulfur cluster-free hydrogenase Hmd from the methanogenic archaeon Methanothermobacter marburgensis. The spectra have been interpreted by comparison with a cis-(CO)2-ligated Fe model compound, Fe(S2C2H4)(CO)2(PMe3)2, as well as by normal mode simulations of plausible active site structures. ...
in this paper, the radial breathing mode (rbm) frequencies of multi-walled carbon nanotubes (mwcnts) are obtained based on the multiple-elastic thin shell model. for this purpose, mwcnt is considered as a multiple concentric elastic thin cylindrical shells, which are coupled through van der waals (vdw) forces between two adjacent tubes. lennard-jones potential is used to calculate the vdw forc...
Systems that involve N identical interacting particles under quantum confinement appear throughout many areas of physics, including chemical, condensed matter, and atomic physics. In this paper, we present the methods of dimensional perturbation theory, a powerful set of tools that uses symmetry to yield simple results for studying such many-body systems. We present a detailed discussion of the...
A procedure that automatically identifies internal rotation modes and rotating groups during the normal mode vibrational analysis is outlined, and an improved approximation to the corrections for the thermodynamic functions is proposed. The identification and the characterization of the internal rotation modes require no user intervention and make extensive use of the information imbedded in th...
The bifurcation diagrams of periodic orbits are compared for three different potential functions of the ground electronic state of SO . By assigning families of periodic orbits to overtone and combination vibrational levels of the symmetric stretch 2 mode, the transition from normalto local-type motions is identified to take place at the energy where the symmetric stretch family turns from stab...
We report high-resolution anion photoelectron spectra of the cryogenically cooled cyanomethide anion, CH2CN(-), and its isotopologue, CD2CN(-), using slow photoelectron velocity-map imaging (SEVI) spectroscopy. Electron affinities of 12 468(2) cm(-1) for CH2CN and 12 402(2) cm(-1) for CD2CN are obtained, demonstrating greater precision than previous experiments. New vibrational structure is res...
ENCoM is a coarse-grained normal mode analysis method recently introduced that unlike previous such methods is unique in that it accounts for the nature of amino acids. The inclusion of this layer of information was shown to improve conformational space sampling and apply for the first time a coarse-grained normal mode analysis method to predict the effect of single point mutations on protein d...
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