... The conjecture that limited basis diatomics-in-molecules type potentials may serve as an accurate representation of many-body interactions is explored through molecular dynamics simulations of ArnHF (n=1-12,62). ... Once the admixture between ionic and covalent configurations is calibrated by reference to an ab initio surface of the ArHF dimer, a single three-body potential energy surface is defined, and used in subsequent simulations of larger clusters. ...

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This group allows you to probe a potential energy surface along a grid of points. The scan can be made for any SCFTYP, or for the MP2 or CI surface. IVEC1 = an array of two atoms, defining a coordinate from the first atom given to the second. ... DISP1 = step size for the coordinate. ... Press to view sample input file for GAMESS (US) style relaxed scans using DLCs . ... Download Firefly-specific samples on scans over internal coordinates using DLCs . ... New MP2 gradient code documentation . ...

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О лаборатории . ... Лаборатория теоретической биофизики . ... Posted by Peter Mamonov in Без рубрики . ... continue reading.. ... PES scan can be done using linear translations, and rotations of atomic groups. ... Given a molecular object name and QM part selection name (which can be defined using either approach available in PyMol) it generates output file with corresponding input groups. ... 2011 ERG Research Group . ...

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M. A. Vorotyntsev 1 1,2,3, D. V. Konev3, M. Skompska 4 ICMUB-UMR 6302 CNRS, Universite de Bourgogne, Dijon, France 2 M. V. Lomonosov Moscow State University, Russia 3 Institute for Problems of Chemical Physics, Chernogolovka, Russia 4 University of Warsaw, Poland mivo2010@yandex.com, mv@elch.chem.msu.ru, mv@u-bourgogne.fr In situ measurements of specific conductivity of films on electrode surface Specific conductivity: function of potential Impedance problems: 1. ... Which thickness? ...

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Hybrid Molecular Mechanics : For Effective Crystal Field Method for Modeling Potential Energy Surfaces of Transition Metal Complexes M. B. DARHOVSKII/-2 M. G. RAZUMOV/ A. L. TCHOUGREEFF12 1 3 I. V. PLETNEV,2' 4 L. Y. Karpov Institute of Physical Chemistry , Moscow , Russia 2 Center for Computational Chemistry at the M. V. Keldysh Institute/or Applied Mathematics of RAS, Moscow , Russia 3N. S. Kurnakov Institute of General and Inorganic ... 2002 Wiley Periodicals, Inc. ...

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... Lisa Simulations of Time Reversedultrasonic Experiments . ... Politecnico di Torino, Torino, Italy); P.A.Johnson, J.TenCate (Nonlinear Elasticity Group, Los Alamos National Lab, USA) . ... Several experiments in the last decade have demonstrated   the enormous potential of Time Reversed Acoustics (TRA) and Ultrasonics (TRUS) for applications in   many fields, such as medicine, materials   characterization and oceanography. ...

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... Your name is also a potentially valid WikiWord when used within a topic. However the home pages of registered users on this site are stored in the Main web. When you sign your username in a topic, prefix it with Main. (including the dot). That is, write Main.TWikiGuest to link to TWikiGuest , your personal home page in the Main web. ... Though rarely used in common practice, you can use the special %MAINWEB% variable prefix for user names, for example, %MAINWEB%.TWikiGuest . ...

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... Applied Geochemistry , 1999, 14 (2): 95-107. Potential response of forest soils to sulphur deposition in the Norwegian-Russian border area in the surroundings of the Pechenganikel smelters, the major sulphur emitters in the northern Europe, has been assessed with the PROFILE model. The release rate of base cations due to weathering range from 0.05 to 0.28 kmolc/ha/yr in the 0 - 50 cm soil layer, thus demonstrating the high sensitivity of the coarse and thin podzols studied. ...

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Given word length and max number of mismatches . Use MEME algorithm for define conserved blocks . Apply the Dynamic programming algorithm to create chain of the blocks . Refine the chain using combined profile for chain of blocks. ... Reduce word length and number of mismatches and repeat the procedure for spacer between the blocks. ... Create helix profile and apply MEME-like iterative procedure to find sets of helices that consistent lokated reative to conserved blocks . ...

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Russian . ... text in Russian) . ... The Behaviour of the Bz Component of the Magnetic Field in Coronal Mass Ejections . ... Cooperation of IZMIRAN and Sternberg Astronomical Institute in the Study of the Sublimational Component of the Solar Coronal Radiation . ... Solar Wind and Magnetic Storms in the 24th Solar Activity Cycle . ... text in English) . ... The Solar Corona in the Light of TRACE Observations . ... Expeditions of Irkutsk Astronomers to Total Solar Eclipses in 1981--2012 . ...

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... Beardmore K., Smith R., Nucl. ... 9458 ENERGY DISTRIBUTIONS OF SPUTTERED ATOMS OF SURFACE METAL NANOCLUSTERS BY LOW ENERGY IONS G.V.Kornich1), G.Betz2) Zaporozhye National Technical University, Zaporozhye, Ukraine 2) Institut fur Allgemeine Physik, Technische Universitat Wien, Wien, Austria 1) P P P P P P P An increase of activity of experimental and model researches of physical processes in nanodimensional clusters on different surfaces occurred during the last decade. ... NI(110) .. ... Of Nucl. ...

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