... Structural parameters of o-chloroanisole have been determined using a dynamic model from electron diffraction together with vibrational spectroscopic data and ab initio calculations. A new approach to calculate the nonparametric torsional potential of the methoxy group based on Tikhonov's method of regularization was applied. ... These values are in good agreement with those calculated by the ab initio method. ... Laboratory of Electron Diffraction ...

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• Ab initio quasirelativistic calculations on excited states of OsO4 and IrO4+
• Structure and Interaction Energies of the Ar...Cl2 Complex. Application of the

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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... Supercomputing Technologies in Science, Education and Industry Almanac Series . ... Technological Institute for Superhard and Novel Carbon Materials . ... Therefore, in solving the problems will be applied as specialized methods for the study of polyatomic structures - the method of empirical potentials Brenner . ... AREA: Condensed Matter Physics, Theoretical Physics, Physical Chemistry . ... Moscow State Uiversity . ... Research Computing Center (RCC) of Lomonosov Moscow State University . ...

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• Distributed Modular Monitoring System: a New Approach to Supercomputer
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• APPLICATIONS: Astronomy | Moscow University Supercomputing Center

... 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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• Haubold B. - Introduction to Computational Biology: An Evolutionary Approach ::
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• Tveito A., Winther R. - Introduction to Partial Differential Equations - A

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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• Peter Mamonov ERG Research Group: Лаборатория теоретической биофизики
• python ERG Research Group: Лаборатория теоретической биофизики
• toolset ERG Research Group: Лаборатория теоретической биофизики

Inclusive Higgs boson production at LHC within the kT-factorization approach M.A. Malyshev in collaboration with A.V. Lipatov N.P. Zotov M.V. Lomonosov Moscow State University D.V. Skobeltsyn Institute of Nuclear Physics Phys. Lett. B735 (2014) 79 M.A. Malyshev QFTHEP'15, Samara, June, 29, 2015 Outline 1. ... 5 M.A. Malyshev QFTHEP'15, Samara, June, 29, 2015 kT-factorization approach 1. ... 12 M.A. Malyshev QFTHEP'15, Samara, June, 29, 2015 Numerical results 1. ...

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• http://qfthep.sinp.msu.ru/talks/QFTHEP202.pdf
• http://qfthep.sinp.msu.ru/talks2013/shleenkov.pdf
• http://qfthep.sinp.msu.ru/talks/QFTHEP2010Dolgopolov.pdf

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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• Introduction
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Large-scale QC modeling using PC GAMESS package. ... PC GAMESS vs. ... Modeling of large systems linear scaling methods for HF, DFT , CIS, TDHF, and TDDFT Linear scaling methods , current status Fast linear scaling Coulomb (J matrix) assembly via QFMM and near-field J engine State-of-the-art grid-based ExchangeCorrelation integration for linear scaling DFT and TDDFT State-of-the-art linear scaling HF exchange (K matrix) assembly for HF, hybrid ...

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• http://classic.chem.msu.su/gran/gamess/mcqdpt-vs-xmcqdpt-in-O3.pdf
• Marek Checinski
• Firefly/PC GAMESS DOCUMENTATION - XMCQDPT2

... Applications of Molecular Mechanics to Metal Complexes" . ... Molecular mechanics study of the mixed-ligand lanthanide complexes using Gillespie-Kepert model . ... Within MM-GK, the same parameters are applicable to complexes of different coordination numbers/polyhedra. ... Gillespie-Kepert model . ... Using derived computational parameters, we calculated the geometry of 39 lanthanide ion nonaaqua complexes, 6 octaaqua complexes and 18 beta- diketonate and aqua-beta-diketonate complexes. ...

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• The Molecular Mechanic Approach to Coordination Compounds: Force Field Based on
• Study of amino- and pyridyl-containing zinc(II) and cadmium(II) complexes by

... Simulation of bubble dynamics in three-dimensional potential flows on heterogeneous computing systems using the fast multipole and boundary element methods" . ... The proposed approach is based on the boundary element method for the Laplace equation, which is especially efficient for the 3D bubble dynamics. ... Keywords: bubble dynamics, potential flow, boundary element method, fast multipole method, parallel computing, graphics processors. ...

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• "Calculations of interactions in biomolecular systems: comparison of quantum
• "An algorithm for calculating the equilibrium state of a ferromagnetic by the
• "High-resolution difference schemes of flux calculation and their application

... Only by numerical simulation. ... moment T (K) Dipole moment (D) Experiment Other example: Diffusion constant 200 250 298 350 400 2.40 2.37 2.48 2.59 2.80 2.25 The Distribution functions: radial distribution function 1 g (r) = N t =1 j i N TS N pair ( r - rij ) The Distribution functions: radial distribution function CC def 2 Work mode ­ computer related 1) · Perform simulation , create trajectory file · Calculate properties timestep by timestep 2) · Perform ...

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• http://www.elch.chem.msu.ru/mole/lecture/kiselev.pdf
• http://www.elch.chem.msu.ru/mole/lecture/basilevsky.pdf

EQUIVALENT DIPOLES APPROACH TO THE ELECTRICAL FIELD VECTOR MEASUREMENTS DATA INTERPRETING Aleksandr A. Gorbunov, Igor. ... Generalizing the traditional apparent resistivity [pic] for the pole- dipole (half-Schlumberger) array, the apparent resistivity vector [pic] with components [pic] is introduced. ... Considering the layered cross-section as the embedding medium, apparent resistivity vector can be presented as [pic] - the sum of the normal and the anomalous apparent resistivity. ...

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• http://geophys.geol.msu.ru/referenc/DCFLOW.doc
• Anis. Page2

... A new method is proposed that makes it possible to determine the parameters of the three-dimensional (3D) multiwell potential of off-center atoms from extended X-ray absorption fine-structure (EXAFS) data. ... The parameters of the multiwell potential for Ge atoms in the Sn 1-x Ge x Te solid solution as functions of temperature and composition (77<T<300 K, x>0.4) were obtained in the classical approximation. ...

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• First-principles calculations of physical properties of crystals
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• Percolation Approach to Hopping Transport in Organic Disordered Solids

Y. A. Plyushkyavichyute yuratep@student.ethz.ch EVALUATION OF POSSIBLE CARTOGRAPHIC AND REMOTE SENSING METHODS FOR DETECTING TEMPORAL CHANGES IN THE URBAN AREA IN THE ALPINE REGION Swiss Federal Institute of Technology, Zurich ABSTRACT This project explores the potential of Cartographic and Remote Sensing approaches in the study of Alpine urban region in order to detect the temporal changes. ... Result 1: Cartographic approach, raster analysis. ... Result 3: Remote Sensing Approach, NDVI analysis. ...

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• CONTENTS ?1 - 2009

... 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/epp10/Filchenkov.pdf
• http://nuclphys.sinp.msu.ru/conf/lpp14/220809/Nikishev.pdf
• http://nuclphys.sinp.msu.ru/conf/lpp14/210809/MANGAZEEV.pdf

Выберите категорию обращения: Общие вопросы Отчеты Рейтинги Диссертационные советы Конкурсы Ввод данных Структура организаций Пользователи Проблемы с регистрацией\входом в систему . ... Войти в систему . ... Tetchou Nganso H.M. , Popov Yu V. , Piraux B. , Madronero J. , Kwato M.G. в журнале Journal of Physics: Conference Series , издательство Institute of Physics (United Kingdom) , том 388, с. 032005 DOI . ...

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• Knyr V.A. - сотрудник | ИСТИНА - Интеллектуальная Система Тематического
• Piraux B. - сотрудник | ИСТИНА - Интеллектуальная Система Тематического
• Oberhammer H. - сотрудник | ИСТИНА - Интеллектуальная Система Тематического

... A+B A+B* A+B A++B+eA+B+ A*+B AB+C AB+C elastic scattering excitation de-excitation ionization (electron loss) charge transfer (electron capture and loss) transfer of excitation re-arrangement reaction Often these processes are studied by observing collisions of atoms or ions with dilute gases. ... It is to be expected that the electronic excitations during atomic collisions in a solid differ in many details from those in a gas, because the electronic structure of the embedded atoms is different. ...

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• http://danp.sinp.msu.ru/pci2012/vecher29_stend.pdf
• http://danp.sinp.msu.ru/LAS/Teplova05.pdf
• http://danp.sinp.msu.ru/LIIWM/Nimb245_06_28Balashova.pdf

Next: Getting started with LanHEP Up: The LanHEP Handbook Previous: The LanHEP Handbook Contents . ... LanHEP makes possible the generation of Feynman rules for propagators and vertices in momentum representation starting from the Lagrangian defined by a user in some simple format very similar to canonical coordinate representation. The user should prepare a text file with description of all Lagrangian terms in the format close to the form used in standard publications. ...

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• CompHEP/SUSY
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• Batch calculations

Prediction of cation binding sites using structural water L. A. Uroshlev, V. J. Makeev Vavilov Institute of General Genetics RAS, Engelhardt Institute of Molecular Biology RAS; leoniduroshlev@gmail.com Introduction Bivalent cations are well-known protein cofactors. ... The ion binding pockets are local, have specific structures, and thus can be recognized as structural motifs. ... Contribution of protein atoms of different types and structural water into pseudoenergy of binding for differ ion types. ...

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• http://mccmb.belozersky.msu.ru/2013/abstracts/abstracts/48.pdf
• http://mccmb.belozersky.msu.ru/2015/proceedings/abstracts/88.pdf

... 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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• Kirill A. Kazakov