... John E. Reissner, William A. Steele - A collisional approach to the calculation of time correlation functions. Transport coefficients of gases . ... Название: A collisional approach to the calculation of time correlation functions. ... Авторы: John E. Reissner, William A. Steele . ... A method of successive approximations is proposed for the evaluation of the time-correlation functions such as those that give the thermal transport coefficients of gases. ...

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Calculations of interactions in biomolecular systems: comparison of quantum and classical approaches" . Bazhanova Z.G., Khrenova M.G., Nemukhin A.V. Methodical aspects of molecular mechanics, quantum chemistry, and combined quantum mechanics/molecular mechanics (QM/MM) approaches are discussed with respect to the intermolecular interaction calculations between some aminoacids (arginine, histidine, and serine) and water molecules. ... PostScript (in Russian) (1.28MB) . ...

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• "High-resolution difference schemes of flux calculation and their application
• "An algorithm for calculating the equilibrium state of a ferromagnetic by the
• "Wall boundary conditions and mesh dependency of the solution for the

Russian Journal of Coordination Chemistry, Vol. ... The Molecular Mechanic Approach to Coordination Compounds: Force Field Based on the Gillespie-Kepert Model . ... Abstract - The set of parameters for calculating the geometry of coordination compounds is suggested on the basis of the molecular mechanic approach complemented by the Gillespie-Kepert model. ...

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• Study of amino- and pyridyl-containing zinc(II) and cadmium(II) complexes by

... The importance of gas-solid chromatography as a source of additional data for the positive structural elucidation of novel isomers by gas chromatography/mass spectrometry is discussed. ... The molecular models required for these calculations were constructed using a conventional approach and molecular mechanics; the corresponding results obtained are compared. The order of separation predicted by molecular mechanics appeared close to that observed experimentally. ...

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• Experimental measurements and group additivity approach for estimating the
• Ab initio quasirelativistic calculations on excited states of OsO4 and IrO4+
• Moscow University Chemistry Bulletin Vol. 52, No. 2, P. 83 (2011)

... Supercomputing Technologies in Science, Education and Industry Almanac Series . ... Octotron: Active Control for Reliable Functioning of Supercomputers . ... DiMMon: a New Approach to Supercomputer Monitoring . ... X-COM: Distributed Computing Software . ... We propose a new approach to building distributed modular monitoring system named DiMMon, both for current and future systems, with an extremely high degree of parallelism. ... Research Computing Center (RCC) of Lomonosov Moscow State University...

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• APPLICATIONS: Theoretical Physics | Moscow University Supercomputing Center
• APPLICATIONS: Astronomy | Moscow University Supercomputing Center
• APPLICATIONS: Optics and Quantum Electronics | Moscow University Supercomputing

... In the small-x approximation: u u = x p (neglecting also the quark masses) p A.V . Lipatov QFTHEP 2010 , Golitsyno , Russia , September 10, 2010 Calculations III KMR unintegrated PDFs M.A. Kimber, A.D. Martin, M.G. Ryskin, PRD 63, 114027 (2001) 2 f q x , k 2 , 2 ~T q k 2 , 2 [ Pqq вq x , k T P ... Kutak, DIS'08 sea quark density is approximated by the last gluon splitting, i.e. f s q 2 x , k 2 , 2 ~ P qg в f g x , k T , 2 T A.V ...

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• http://qfthep.sinp.msu.ru/talks2015/1435513529_malyshev_Higgs.pdf
• http://qfthep.sinp.msu.ru/talks2013/shleenkov.pdf
• June 30, 2015

О лаборатории . ... Лаборатория теоретической биофизики . ... PyMol is a powerful drawing instrument and here we show how to plot Fukui function with PyMOL after two calculation steps with FireFly (PC-GAMESS). continue reading.. ... 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. ... All-atom automatic OPLS-AA topology generator . ... 2011 ERG Research Group . ...

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• Visual approach to construction of &QMMM section of CP2K input file ERG
• toolset ERG Research Group: Лаборатория теоретической биофизики

... Fig.1 shows the results of spectra calculations for theoretical ARS diagrams of pole - dipole (1) and dipole equatorial (2) arrays above anisotropic half-space with longitudinal and transversal resistivities equal to 1 and 3. ... The spectrum for AMN array (1) has maximum at zero harmonic (which reflect mean resistivity of the medium), while the second and the next even harmonics are much smaller. ... That is why D array is much more sensitive to anisotropy in comparison with any linear array. ...

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. QM/MM approach is applied to modelling of GTP hydrolysis reaction mechanism. We use X-ray structure as initial atom coordinates for QM/MM calculations. We consider 2 systems: free EF-Tu and complex with ribosome.

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Fast direct large-scale MCSCF code for Segmented and General Contraction Basis Sets Alexander A. Granovsky Laboratory of Chemical Cybernetics, M.V. Lomonosov Moscow State University, Moscow, Russia September 14, 2005 Large-scale MCSCF Main steps of MCSCF iteration ( unfolded two step type) Integral transformation CI problem DM1 DM2 calculation ... Alternative approach: (pq|) ... Reminiscence: Fock Matrix F2(D) = J(D) - K(D) J = (|) ...

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• Firefly/PC GAMESS DOCUMENTATION - XMCQDPT2
• Firefly/PC GAMESS DOCUMENTATION - LARGE SCALE MCQDPT2 and XMCQDPT2
• Firefly documentation - state-specific gradients for state-averaged MCSCF and

... No-core SM: Lee­Suzuki transformation, .. ab initio NN-, "" NN-. Lee­Suzuki transformation: Highlights JISP = J-matrix inverse scattering potential PETs = phase-equivalent transformations No-core shell model : ab initio approach No three-nucleon forces Results for nuclei with A ab exitu 16 J-matrix formalism: scattering in the oscillator basis PETs ab initio ab exitu · JISP16 : J-matrix inverse scattering 9h NN potential with h = 40 MeV fitted to ...

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• http://nuclphys.sinp.msu.ru/conf/lpp14/210809/nekrasov.pdf
• http://nuclphys.sinp.msu.ru/conf/lpp14/210809/Beylin.pdf

... Sukhachev D.V., Pivina T.S., Zhokhova N.I., Zefirov N.S., Zeman S. QSPR Approach to the Calculation of Rate Constant of Gomolysis of Nitro Compounds in Different State of Aggregation: 1. ... Zhokhova N.I., Baskin I.I., Palyulin V.A., Zefirov A.N., Zefirov N.S. Fragmental Descriptors in QSPR: Application to Molecular Polarizability Calculations. ... Zhokhova N.I., Baskin I.I., Palyulin V.A., Zefirov A.N., Zefirov N.S. Fragmental Descriptors in QSPR: Flash Point Calculations. ...

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• General Approaches to Statistical Thermodynamics of Copolymers of Practical

... Percolation approach is used to study the d.c. hopping conductivity and thermopower in systems with a Gaussian density of localized states typical for disordered organic materials. It is shown that the theoretical methods developed earlier for the description of hopping transport in disordered inorganic solids, such as amorphous semiconductors, can also be successfully applied to description of hopping transport in organic disordered solids, such as conjugated or molecularly doped polymers. ...

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• First-principles calculations of physical properties of crystals
• Theory of electronic properties of disordered semiconductors and systems with

Bc meson hadropro duction in kT -factorization approach V.A. Saleev and D.V. Vasin Samara State University, Russia Plan 1. ... The Bc-meson pro duction in the fusion mo del with charm excitation in a proton 4. The Bc-meson pro duction in the fragmentation approach 5. ... The Bc-meson pro duction in the fragmentation approach г вб й д из ж ед дг в б % ( ' гд г й 10 б б )( гв б вб The Bc-meson pro duction in the fusion mo del with charm excitation in a proton 1x10 0 p + p B* + X c s = 1 . ...

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• M.Z. Iofa Curriculum vitae.
• Batch calculations
• Numerical calculation by CompHEP

LiftPack . LIFTPACK is a software package written in C for fast calculation of 1D and 2D wavelet transforms using the lifting scheme. The lifting scheme is a new approach for the construction of wavelets entirely in the spatial domain, i.e., independent of the Fourier Transform. ... License Type: http://www.cs.sc.edu/~fernande/liftpack/license.html . ... http://www.cs.sc.edu/~fernande/liftpack/index.html . ... SAL Home | Numerical Analysis | Misc . ... SAL@KachinaTech.COM . ...

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• SAL- Computer Graphics, Images Signals - Misc - MTM
• APOD: 2014 August 11 - Rosetta Approaches Comet Churyumov Gerasimenko
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... Геология >> Гидрогеология | ... XXXI Конгресс Международной ассоциации гидрогелогов "New Approaches to Characterising Groundwater Flow" будет проходить 10 сентября 2001 года в Германии, Мюнхен. ...

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• COMAGMAT MODEL

... E. Huhlaev, Metamake Tools for Personal Project Preparation in Heterogeneous Network Environment (ID=260), Word doc . ... O. Kodolova, Experience with OO Database for CMS Events Distributed Between Two Sites (ID=294), PDF file . ... A. Nikitin, The GA Based Approach to Optimization of Parallel Calculations in Large Physics Problems (ID=220), Word doc . ... J. Seixas, Neural Particle Discrimination for Triggering Interesting Physics Channels Using Calorimetry Data (ID=311), PDF file . ...

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• http://acat02.sinp.msu.ru/presentations/nikitin/posterACAT2002.doc

... Vestnik Moskovskogo Universiteta. Seriya 1. Matematika. Mekhanika. ...

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... J.K. Krylov . In the monography by R. Koehler [1] there was described a very interesting effect of the words' average length oscillation as a function of their frequency of use (according to the data from a representative frequency dictionary). ... In this context, further the Koehler's effect will be definied as polymodal character of the dependence of the conditioned average in cases of two-dimencional distributions of any linguistic nature. ...

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QUANTUM STOCHASTIC PROCESSES This course is for 4-5th year and graduate students. ... It is dedicated to systematic account of Quantum Stochastic Processes right in the form they are actually used in theoretical calculations of Quantum Open Systems. ... LECTURE 2. ... Open systems and quantum stochastic processes. Mathematical definition of an open system and quantum stochastic process. ... Markovian quantum stochastic processes. Formal definition of quantum markovian stochastic process. ...

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