... A version of molecular mechanics based on the Gillespie-Kepert model of coordination bonds "repulsion" is applied to lanthanide complexes. The force field parameters are developed which describe the structure of b-diketonate-, aqua-, and mixed aqua-b-diketonate complexes with good accuracy; the same parameters are applicable to various coordination numbers/polyhedra. For the aqua complexes, typical root-mean-square deviation (calculated vs. ...

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• The Molecular Structure of 2-Chloroacrolein Studied by Gas Electron
• A Nonparametric Determination of the Internal Rotation Potential and Molecular
• On The Force Field Parameters For Metal Ion Coordination Sphere in Molecular

... Molecular Mechanics Calculations of beta-Diketonate, Aqua, And Aqua-beta-Diketonate Complexes of Lanthanide Ions Using Gillespie-Kepert Model . ... Abstract - A version of molecular mechanics based on the Gillespie-Kepert model of coordination bonds "repulsion" is applied to lanthanide complexes. ... For the aqua complexes, typical root-mean-square deviation (calculated vs. ...

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• Molecular mechanics study of the mixed-ligand lanthanide complexes using
• The Molecular Mechanic Approach to Coordination Compounds: Force Field Based on

Выберите категорию обращения: Общие вопросы Отчеты Рейтинги Диссертационные советы Конкурсы Ввод данных Структура организаций Пользователи Проблемы с регистрацией\входом в систему . ... Войти в систему . ... Kolesnikova Inna N. , Dorofeeva Olga V., Karasev Nikolay M. , Heinz Oberhammer , Shishkov Igor F. в журнале Journal of Molecular Structure , издательство Elsevier BV (Netherlands) , том 1074, с. 196-200 . ...

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• Samdal S. - сотрудник | ИСТИНА - Интеллектуальная Система Тематического
• Journal of Molecular Spectroscopy - журнал | ИСТИНА - Интеллектуальная Система
• Journal of Molecular Structure - журнал | ИСТИНА - Интеллектуальная Система

... About lab . ... Online Journal "Computer graphics and multimedia" (in russian) . ... Algorithms for calculating parameters of virtual scenes in computer vision tasks . ...

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• Mouse Control via User's Head Movements | Graphics and Media Lab
• Mouse Control via User's Head Movements | Лаборатория компьютерной графики и

This diagram shows the six superimposed "layers" of the CSS table model. This diagram illustrates the algorithm for calculating a cell's final background. ... The diagram shows how, looking down on the six rectangles, one may compute the background color of each cell. ... A cell without a background color in the top layer is depicted as a "window" onto the lower layers, which give its final background color. ...

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• Long description of example illustrating background calculation
• Long description of example illustrating table row height calculations and
• Recursion

... General Contraction (GC) i=j cijxkylzmexp(-jr2) common set of exponents within each shell type (very) long expansions Examples: Roos' ANO, Dunning's cc-pVXZ (to some degree) Standard Direct Fock matrix formation code loop over all shells (P index) loop over Q P, Q in P domain loop over all shells (R index) · loop over S R, S in R domain Check (PQ|RS) using selection criterion Calculate non-negligible (PQ|RS) if any Add their contributions ...

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• PC GAMESS/Firefly DOCUMENTATION - TDHF
• PC GAMESS/Firefly DOCUMENTATION - Density Functional Theory
• PC GAMESS/Firefly DOCUMENTATION - P2P communication interface; dynamic load

... The RADEN data bank produced at the Department of Chemistry of Moscow State University is designed as well to accumulate published information on radiative parameters of diatomic molecules, as to analyse it and recommend the more reliable values. ... electronic transition moments D ( R ); . ... dipole moments, . ... FACTUAL RECOMMENDED DATABASE contains now the ab initio and experimental electronic transition moments for more than 250 band systems which belong to more than 100 diatomic molecules. ...

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• Elena V. Stenina: Selected Publications

... Supercomputing Technologies in Science, Education and Industry Almanac Series . ... Keldysh Institute of Applied Mathematics of RAS . DRIVER: 3D numerical modelling of high energy density plasma physics . ... AREA: Plasma Physics . ... IMPACT: The expected results of numerical experiments will help to explain the observed statistical characteristics of molecular hydrogen clouds in external galaxies. ... Research Computing Center (RCC) of Lomonosov Moscow State University . ...

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• APPLICATIONS: Informatics | Moscow University Supercomputing Center
• APPLICATIONS: Theoretical Physics | Moscow University Supercomputing Center
• APPLICATIONS: Astronomy | Moscow University Supercomputing Center

... CompHEP Models. ... CompHEP is based on an idea of the physical model. ComHEP Models are very simular to physical models in high energy physics, like Standards Model or MSSM. ... Two of them are versions of the Standard Model (SU(3)xSU(2)xU(1)) in the unitary and t'Hooft - Feynman gauges. ... Standard Model in Feynman gauge . ... This output can be written in LaTeX format and in the form of CompHEP model files, which allows one to start calculations of processes in the new physical model. ...

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• extra:main [CompHEP]
• news [CompHEP]

Modeling distribution of polymerized anions on the liquidus of the Na 2 O-SiO 2 system . In previous studies, we have presented a STRUCTON computer program designed for statistical simulations of molecular-size distribution of Si-anions in polymerized silicate melts ( Polyakov , Ariskin , 2008). ... in the Na 2 SiO 3 melt. ... Ariskin A.A., Polyakov V.B. Simulation of molecular mass distributions and evaluation of O 2- concentrations in polymerized silicate melts // Geochemistry International. ...

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• Все о геологии :: Ne-Fsp geothermometer, нефелин-полевошпатовый геотермометр
• COMAGMAT MODEL
• Comagmat software

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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• Using Firefly/GAMESS-US efficiently ERG Research Group: Лаборатория
• pymol ERG Research Group: Лаборатория теоретической биофизики
• python ERG Research Group: Лаборатория теоретической биофизики

... OF DOUBLY OCCUPIED LEVELS = 21 Geometry optimization using EF DIAGONAL MATRIX USED AS START HESSIAN CYCLE: 1 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 269.502 HEAT:-13.14548 CYCLE: 2 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 51.308 HEAT:-24.13223 CYCLE: 3 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 41.776 HEAT:-25.02495 CYCLE: 4 TIME: 0.004 TIME LEFT: 2.00D GRAD.: ... 30.949 HEAT:-26.13628 CYCLE: 6 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 17.234 HEAT:-26.29773 CYCLE: 7 TIME: 0.004 TIME LEFT: 2.00D GRAD.: ...

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• http://kodomo.cmm.msu.ru/~is_rusinov/projects/MolDynam/benzoquinone_opt.out
• http://kodomo.cmm.msu.ru/~is_rusinov/projects/MolDynam/benzoquinole_opt.out
• http://kodomo.cmm.msu.ru/~anya_fbb/nap_opt.out

... Among them there is forward modeling for uniform anisotropic halfspace to calculate ARS diagrams for different arrays (AM (U), AMN (E), dipole equatorial (D), three-pole (T), Y and Arrow-type (AT) array, etc.), when source of current is on the earth surface or at a depth. All linear arrays (AM, AMN, dipole axial) give anisotropy ellipses with axis ratio equal to anisotropy coefficient, while non-linear arrays (D and others) have this ratio equal to anisotropy coefficient in the 5-th power. ...

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• TRF_2d. Page2

Welcome , Registration , and other StartingPoints ; TWiki history & Wiki style; All the docs.. ... VarCALC 2 - 2007-06-02 - Main.TWikiContributor . ... The %CALC{"formula"}% variable is handled by the SpreadSheetPlugin . ... Syntax: %CALC{"formula"}% . ... CALC{"$SUM($ABOVE())"}% returns the sum of all cells above the current cell . CALC{"$EXISTS(Web.SomeTopic)"}% returns 1 if the topic exists . CALC{"$UPPER(Collaboration)"}% returns COLLABORATION . ... Copyright by the contributing authors. ...

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• VarCALC - TWiki - TWiki
• VarCALC - TWiki - TWiki - (printable)
• %TOPICTITLE% ( vs. 1) - TWiki

... Gerasimov, Y., Shorokhov, V., and Snigirev, O. Electron transport through thiolized gold nanoparticles in single-electron transistor.љ ... DOI љ] . ... Journal of Communications Technology and Electronics 56 , 12 (2011), 1483?1489. ... Malinin, V., Shorokhov, V., and Soldatov, E. Determination of electronic properties of molecular objects on the basis of nanodevices transport characteristics.љ Proceedings of SPIE - The International Society for Optical Engineering 7521 љ(2010), 75210?1?75210?10. ...

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Welcome to K -corrections calculator, simple service allowing one to determine K -corrections of a galaxy, given its redshift and one or more colours. ... K -correction in choose filter.. ... Redshift . Colour choose colour.. Colour value . Calculator . ... calculate spectral energy distributions , K-corrections calculator , GALEX FUV NUV , UKIDSS YJHK , K-corrections of galaxies , spectral based k-corrections , SDSS filter set K-corrections , K correction code IDL , kcorrect IDL C , . ...

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• K-corrections calculator (version 2010)

... These spectral characteristics compare with introduction (ВВЕДЕНИЕ) At last time many workers have studied thermal Rayleigh-Benard convection using numerical At last time many workers have studied thermal Rayleigh- Benard convection using numerical time many At last time many workers have studied thermal Rayleigh-Benard convection using numerical used spectral methods with periodic boundary conditions. ... In numerical simulations were derived secondary stationary, [pic] where ? ...

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... 11:00-11:30 Break 11:30-12:00 Lecture 3 Prof . Heinz Oberhammer , Institute of Physical and Theoretical Chemistry , University of Tubingen, Germany Structures and Conformations of Disilacyclohexanes 12:00-12:30 Lecture 4 Prof . Ingvar Arnason , University of Iceland, Iceland Energetics and Potentional Energy Surfaces of Disilacyclohexanes 12:30-13:00 Lecture 5 Prof . Igor Godunov, Chemistry Department , MSU , ...

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Oxana V. Dzhosan oxanad@mail.ru Scientific Data Visualization System for HighPerformance Computing MSU_VIZ Visualization system MSU_VIZ for Blue Gene /P Blue Gene /P MSU_VIZ Blue Gene /P front-end MSU_VIZ PC workstation Display MSU_VIZ 2D display - Data calculation - Video rendering - Video enhancement - Video compression - Video resizing - Display ... It is used for stereoscopic displays. ...

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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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