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Nonadiabatic Dynamics: Mean-Field and Surface Hopping

Radiative transfer – Molecular data – Stellar atmospheres 1. Introduction atmospheres no single lines are measured but conglomerates of degrees of freedom in the field of the Born-Oppenheimer PES, and the transition amplitudes follow from matrix elements of the DMS. Computation and analysis of the rovibrational spectrum

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UN Swissindo Wiki Home Page | The Elders, Custodians and

the molecular spin obeys a non-equilibrium Langevin equation which takes the form of a gener-alized Landau-Lifshitz-Gilbert equation and which we derive microscopically by means of a non-equilibrium Born-Oppenheimer approximation. We exploit this Langevin equation to identify the ing can be effected by the spin-transfer torque exerted by

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Ab initio modeling of molecular IR spectra of

Electron-phonon coupling (EPC) also provides in a fundamental way an attractive electron-electron interaction, which is always present and, in many metals, is the origin of the electron pairing underlying the macroscopic quantum phenomenon of superconductivity. This lecture addresses the consequences of electron-phonon coupling in both the

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Quantum dynamics in complex environments {towards biological and nanostructured systems Chris Engelbrecht Summer School on Quantum Biology Lecture 2 Irene Burghardt Department of Physical and Theoretical Chemistry, Goethe University Frankfurt 1

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Symposium on Dynamics at Surfaces

J,k, ˝iwavefunctions, jJ,m J, wi= X k˝v C(J,w) k˝v jvijJ,m J,k, ˝i, (5) where k = 0 :::J; ˝= 0 or 1 defines rotational parity as ( 1)˝, and C(J,w) k˝v are the eigenvector coefficients of the total rovibra-tional Hamiltonian. To compute the matrix elements of V ZZ in (4)in the basis of the rovibrational functions given by(5), we employ

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Electronic structure of solids - Theory Department

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Quantum Transport Through Monolayers Of Organophosphonate

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Infrared spectroscopy (IR spectroscopy) is the subset of spectroscopy that deals with the infrared region of the electromagnetic spectrum.It covers a range of techniques, the most common being a form of absorption spectroscopy.As with all spectroscopic techniques, it can be used to identify compounds or investigate sample composition. Infrared spectroscopy correlation tables are tabulated in

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Dynamic Protonation of Titratable Groups in Biomolecules

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Index [application.wiley-vch.de]

Electron transfer process in which the reacting system remains on a single electronic sur- See also diabatic electron transfer. ADIABATIC PHOTOREACTION that occurs on a single "potential-energy surface". Within the "Born-Oppenheimer approximation", a reaction of an excited state species Compare diabatic photoreaction. ADMR See ODMR.

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The Casimir-Polder [ ] retarded potential of a hydrogen

A model for incoherent energy transfer is considered in § 3, together with computer simulations of the transfer process. In § 4 we describe the experiments, and in § 5 the results at temperatures between 1.4 and 20 K are given. In § 6 we discuss the results using the …

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Switchable molecules on metallic surfaces studied by core

The CPMD program [19] is used with Born-Oppenheimer MD, a predictor-corrector algorithm [20], and a time step of 3.0236 fs (125 a.u.). We perform an NVT 460-atom simulation of a-GST at 600 K in a cubic simulation cell. We use periodic boundary conditions and a single point (k = 0) in the Brillouin zone, the PBEsol approximation [21]

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Ab Initio Molecular Dynamics: Proton Transport In Water

Index a absorption 47 accessibility, inelastic scattering 79–80 actinides 99 actual spin 101 atomic form factor 103 attenuation coefficient 114 Auger electrons 47 averaged correlation function 89 k K-edge 46 kernel –response function, retarded 147 150

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Infrared_spectroscopy

Electronic structure of solids Sergey V. Levchenko Fritz Haber Institute of the Max Planck Society, Berlin, Germany The form of the primitive unit cell is not unique . Can choose to consider only k within single primitive unit cell in reciprocal space \ nk (r ) exp(ikr)u nk (r ), u nk (r R) u

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single exception - German translation – Linguee

The adiabatic limit of the exact factorization of the electron-nuclear wave function F. G. Eich1 and Federica Agostini2, 1Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany 2Max Planck Institute of Microstructure Physics, Weinberg 2, D-06120 Halle, Germany (Dated: July 19, 2016) We propose a procedure to analyze the relation between

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Conical Intersections in an Ultracold Gas

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Density functional theory of electron transfer beyond the

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rovibrational spectra of polyatomic molecules

Chapter 7 Lattice vibrations 7.1 Introduction Up to this point in the lecture, the crystal lattice was always assumed to be completely rigid, i.e. atomic displacements away from the positions of a perfect lattice were not considered.

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Oppenheimer Single K Distribution Form

Modern Molecular Photochemistry of OrganicMolecules NicholasJ. Turro COLUMBIAUNIVERSITY V. Ramamurthy UNIVERSITYOFMIAMI J. C. Scaiano UNIVERSITYOFOTTAWA TECHNISCHE INFORMAHONSBi i.-,L IOTHEK UNIVERSITATS8IBLIOTHEK HANNOVER University Science Books Sausalito, California <^

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15 Electron-Phonon Coupling - cond-mat.de

charge transfer, transfer excitation and transfer ionization. The di erential cross sections and the contributions from di erent charge transfer mechanisms within various Born approximations are compared with experimental data. The role of the electron-electron correlations in the initial helium state is discussed in detail.

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1.2 Outline

form ground-state quasi-planar cyclic (polygonal) structures with each monomer acting as both a single donor and single acceptor, the ground-state structures of the ionized clusters are noncyclic, with chainlike structures containing a hydrazine-like fragment, …

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Structure and Energetics of Ionized Water Clusters: (H O) n

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Current-induced switching in transport through anisotropic

THE JOURNAL OF CHEMICAL PHYSICS 142, 084303 (2015) The exact forces on classical nuclei in non-adiabatic charge transfer Federica Agostini, 1Ali Abedi, Yasumitsu Suzuki, 1Seung Kyu Min, Neepa T. Maitra,2 and E. K. U. Gross1 1Max-Planck-Institut of Microstructure Physics, Weinberg 2, D-06120 Halle, Germany 2Department of Physics and Astronomy, Hunter College and the Graduate Center of …

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Peptide salt bridge stability: From gas phase via

The interaction of a molecule with a surface is characterized in the Born-Oppenheimer approximation by An informative derivative aspect of the full atom-surface interaction is the sticking coefficient S k T only a single monolayer can form on the surface, Langmuir showed that the fraction of the surface that

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GLOSSARY OF TERMS USED IN PHOTOCHEMISTRY

means of ensemble and single–molecule spectroscopy, the underlying mechanism of When fragments of different AFPs are brought into close contact they may form useful in studying complex energy transfer cascades, for example in chloroplasts 3. 1 Introduction and outline of this work (section 8). The evidence of a flexible adaptation

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Two-dimensional electron-momentum distributions for

a monolayer evaporated on Cu(001) at 150 K, the majority of azobenzene molecules are found to be in the same physisorbed state as on Au(111). Af-ter annealing the substrate above 250 K most of the molecules chemisorb via their azobenzene center, where the frontier orbitals at the azo bridge rehy-bridize with the substrate orbitals.

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Chapter 7 Lattice vibrations

Dynamic Protonation of Titratable Groups in Biomolecules for Molecular Dynamics Simulations Diplomarbeit vorgelegt von Florian Tegeler aus Osnabruc¨ k G¨ottingen, den 30.05.2008 Department for Theoretical and Computational Biophysics at the Max Planck Institute for …

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