... The first-order intermolecular perturbation theory developed in the frame of diatomics-in-molecule approach is used to calculate the potential energy surfaces of the Ar.. Cl2 complex in the states which correlate with the X0g+ and B0u+ states of Cl2 fragment. ... Laboratory of Molecular Structure and Quantum Mechanics ...

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... 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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Calculation of molecular complexation free energy by thermodynamic integration with harmonic restrictions on atomic coordinates" . Grigoriev F.V. A new method for calculating the Gibbs free energy of intermolecular complex formation using the thermodynamic integration method with harmonic restrictions on atomic coordinates is proposed. ... Keywords: free energy of complex formation, thermodynamic integration . ...

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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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Electron and proton impact ionization of atoms and molecules . Theory of few-body Coulomb scattering This is one of the major topics in the research activity of our laboratory. ... Electron momentum spectroscopy (EMS) EMS is the (e,2e) method involving high incident energy and large momentum transfer. ... We develop a theory of the single- and double-ionization EMS processes in atomic and molecular systems. ... c) Laboratory of mathematical models of quantum scattering processes, 2012 . ...

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Выберите категорию обращения: Общие вопросы Отчеты Рейтинги Диссертационные советы Конкурсы Ввод данных Структура организаций Пользователи Проблемы с регистрацией\входом в систему . ... Войти в систему . ...

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• Cha?asi?ski Grzegorz - сотрудник | ИСТИНА - Интеллектуальная Система
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High Energy Physics and Quantum Field Theory XXI International Workshop Saint Petersburg Area, June 23­30, 2013 The Influence Functional approach to the quantum systems dynamics Alexander Biryukov, Mark Shleenkov Samara State University The paper structure 1. Model QS+EMF 2. ... Quantum transition probability as a paths integral of real functional 5. ... Quantum transition probability as a paths sum of real functional The energy representation is more convenient for numerical calculations. ...

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... solvation nucleation of the polymorphs Solute-solute interactions, association parameters , thermodynamics parameters , conformations growth of the crystal Nature of solvent, intermolecular interactions (solute ­ solvent, solute-solute), conformations Lattice energy , entropy of the crystal, symmetry of the lattice, conformations The conformational manifolds is the candidate to be a coordinate of reaction Methods of investigations Quantum chemistry ...

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NAME: Iofa Mikhail Zinovievich. ... Examined BRST Ward Identities (WI) in path-integral and operator approaches to string theory and related problems. In the case of the standard conformal gauge, in path-integral approach, on string world sheets of higher genus, by direct calculation the WI were shown to be anomalous, the anomaly being due to noninvariance of the integration domain over the antighosts and auxiliary fields under the BRST transformations. ... iofa@theory.npi.msu.su ...

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• QFTHEP'2004 Proceedings. Editors: M.N. Dubinin and V.I. Savrin
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... Prikarpatsky A.K., Taneri U., Bogolubov N.N. - Quantum field theory with application to quantum nonlinear optics . ... Название: Quantum field theory with application to quantum nonlinear optics . Авторы: Prikarpatsky A.K., Taneri U., Bogolubov N.N. Аннотация: . ... Amplitude of the coherent pump field 91 . ... Bose Systems, Nonlinear Quantum Optics 61 . ... Nonlinear Quantum Optical System 101 . ... Quantum field theory 14 . ... Quantum Optics System- A Two-Mode Nonlinear 93 . ...

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Molecular Dynamics Simulations to Identify the Binding Hot Spots of the HIV-1 Coat Protein GP41 and Broadly Neutralizing Antibody 10E8 1 I.A. Kashyn 1 Institute of Bioorganic Chemistry, National Academy of Sciences of Belarus , Kuprevich Street, 5/2, 220141 Minsk, Republic of Belarus , lighkia@gmail.com A.V. Tuzikov 2 2 United Institute of Informatics Problems, National Academy of Sciences of Belarus , Surganov Street 6, 220012 Minsk, Republic of ... Table 1. ...

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... 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: Theoretical Physics | Moscow University Supercomputing Center
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APPLICATION OF THE DIFFRACTION RADIATION INTERFEROGRAM OBTAINED AFTER THE INTERACTION OF AN ELECTRON BEAM WITH A SLIT TARGET D.A. Shkitov1), G.A. Naumenko1), M.V. Shevelev1), A.P. Potylitsyn1), H. Deng2), X. Wang 1) TPU, Tomsk, Russia 2) SINAP, Shanghai, China 2) In October 2011 a joint Russian-Chinese experiment on the extracted beam of the microtron TPU was carried out. ... Calculation taking into account the source self atten uation effect, this approach is based on the direct mathematical method. ...

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... Physics Department . ... Home :: Directions of Research :: General Approaches to Statistical Thermodynamics of Copolymers of Practical Importance (theory) Phase diagrams of solutions, melts and blends consisting of copolymers obtained during realistic polymerization processes. ... Miscibility Maps and Blends Containing Statistical Copolymers. ... Home :: Directions of Research :: General Approaches to Statistical Thermodynamics of Copolymers of Practical Importance (theory) . ...

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Documentation on Firefly v. 8.0.0 numerical gradient features . The numerical gradient code is activated as follows: . ... The primary purpose of this code is to allow computations normally requiring analytic energy gradients, to be performed using those QC methods for which analytic gradients are not yet programmed. ... The numerical gradients code is tightly integrated into Firefly and can be used anywhere where the analytical energy gradients are required by default. ... The default is 2. ...

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Next: Initial conditions Up: Old neutron star distribution Previous: Introduction . The problem to be solved is to find stationary space distribution of stars which have had certain initial space and velocity distributions and move in a given potential. ... In principle, the most straightforward way to obtain the solution is to integrate directly the equations of motion for a sufficiently large number of stars with different initial conditions. ... Then space density is given by . ...

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• Results of calculations
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... 7.1] Lectures of prof. Scrucca in Advanced quantum field theory (e.g., for the first study of the worldline formalism): http://itp.epfl.ch/webdav/site/itp/users/181759/public/aqft.pdf . ... I. Topological quantum effects Lecture 1 (Spring 2015) , The Outline Before Casimir: the van der Waals forces (presentation, pdf) . ... Lecture 5 (Fall 2015) , Lattice field theory: 'free fields' (presentation, pdf) . Lectures 6-7 (Fall 2015) , Lattice field theory: 'interacting fields'. ...

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THERMODYNAMIC PROPERTIES OF CaO-Al2O3 MELTS Shornikov S.I. Center of Isotopic Research, Karpinsky All-Russian Geological Institute (VSEGEI), SaintPetersburg s_shornikov@hotmail.com Key words: CaO-Al2O3 system, thermodynamic properties of melts, theory of ideal solutions of complex components Thermodynamic properties of the CaO-Al2O3 are of interest in ceramic and cement technologies, as well as in metallurgy and material science. ...

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... Experimental and theoretical study of structure and evolution of hadrons under extreme conditions at high energies . ... Physics of the solar wind, interplanetary magnetic field and solar-terrestrial relations . ... Neutron diffraction researches of nuclear and magnetic structure of new materials and its correlations with physical properties . ... Research of fractal structure of aluminosilicates gels by a method of small angle scattering of neutrons and synchrotrons radiations . ...

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• Postdoctoral training (Cosmic Rays and Physics of Space)