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
• Golubinskii A.B. - сотрудник | ИСТИНА - Интеллектуальная Система Тематического
• Sipachev V.A. - сотрудник | ИСТИНА - Интеллектуальная Система Тематического

... The molecular structure of 2-chloroacrolein was reinvestigated by means of gas-phase electron diffraction, ab initio MO calculations and vibrational analysis. ... In the electron diffraction analysis, the bond length and bond angle difference predicted by ab initio calculations of the conformers were assumed. ... Conformational composition and geometrical parameters obtained from the electron diffraction analysis are in agreement with the results from ab initio calculations. ...

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• On The Force Field Parameters For Metal Ion Coordination Sphere in Molecular
• A Nonparametric Determination of the Internal Rotation Potential and Molecular
• Molecular mechanics calculations of beta-diketonate, aqua, and

... 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

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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• "Calculations of interactions in biomolecular systems: comparison of quantum
• "Numerical aspects of the calculation of scaling factors from experimental...
• "Acceleration of molecular dynamics simulations using the fast multipole method

Dalton . The Dalton Quantum Chemistry Program represents a powerful quantum chemistry program for the calculation of molecular properties with SCF, MP2 or MCSCF wave functions. ... License Type: http://www.kjemi.uio.no/software/dalton/licens_dalton.html . ... http://www.kjemi.uio.no/software/dalton/dalton.html . ... Software/Hardware Requirements: . None . ... Mailing List for Users at dalton-users@kjemi.uio.no . ... SAL Home | Other Scientific Fields | Chemistry, Biology Related . ...

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• SAL- Other Scientific Fields - Chemistry, Biology Related - steric
• SAL- Other Scientific Fields - Chemistry, Biology Related - MOPAC
• SAL- Other Scientific Fields - Chemistry, Biology Related - COLUMBUS

Prediction of physical properties of materials based only on their chemical composition has long been an intriguing task. ... The main interests of Prof. Lebedev 's group are physical properties of crystals exhibiting structural instability, in which different phase transitions (including the ferroelectric one) can appear. ... A.I. Lebedev. ... Physics of the Solid State 51 , 362 (2009) ; e-print arXiv:1305.0240 (2013) ; [local copy] . ... Physics of the Solid State 51 , 2324 (2009) ; [local copy] . ...

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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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Электронная библиотека Попечительского совета . ... Chipot C. (ed.), Pohorille A. (ed.) - Free Energy Calculations: Theory and Applications in Chemistry and Biology . ... Название: Free Energy Calculations: Theory and Applications in Chemistry and Biology . Авторы: Chipot C. (ed.), Pohorille A. (ed.) . ... A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. ...

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• ??rsky P., Urban M. - Lecture Notes in Chemistry: Ab Initio Calculations ::
• Dykstra C.E. - AB Initio Calculation of the Structures and Properties of
• Demiraydin L. - Numerical Investigation of Turbulent Nonpremixed Methane-air

... 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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• APPLICATIONS: Informatics | Moscow University Supercomputing Center
• APPLICATIONS: Astronomy | Moscow University Supercomputing Center
• APPLICATIONS: Inorganic Chemistry | Moscow University Supercomputing Center

... Practicum on polymer chemistry and physics. 4th year (autumn semester) . ... Determination of molecular mass of polymer by viscometry. ... Evaluation of elasticity modulus of polymer gels using compression method. 3 new problems for this practicum have been set up in September, 1998: . ... Molecular design of polymers and computer synthesis of polymers with desired properties (INEOS). Methods of preparation of thin organic films: . ... Frederiks transition in thin films of liquid crystals (INEOS). ...

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• publications.html

... Lectures, Questions & Answers . ... Evgeny V. Antipov (Faculty of Chemistry, Moscow State University) New cathode materials for lithium batteries . Questions and Answers . ... Questions . Vladimir I. Feldman (Faculty of Chemistry, Moscow State University) Physics and chemistry of solvated electron . ... Galina A. Tsirlina (Faculty of Chemistry, Moscow State University) Diversity of electrochemistry: the specific problems of molecular models and their experimental verification . ...

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CompHEP was created as a program for calculation in an interactive mode. ... During the work with the n_comphep_f(c) program in the interactive mode you have a possibility to store all current settings and task parameters in the f(c)_batch.dat file. The function Batch of the main menu is used to define such a task and save it in a file. ... Its first function appends parameters of the current session to the f(c)_batch.dat file. ... The batch calculation in the case of n_comphep_c is started by . ...

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• Numerical calculation by CompHEP
• Menu system for symbolic calculation
• [Comphep-common] error with simbolic calculation on new model

DIFFUSIONAL AND HEAT MOTION OF LIPID MOLECULES IN BILAYER MEMBRANES Zlenko D.V., Krasilnikov P.M. Moscow, Leninskiye gory, MSU, biological faculty. zoidberg@erg.biophys.msu.ru As a rule diffusion constant (DC) is calculated on the base of molecules mobility investigations in a macroscopic timescale. ... We've considered "effective diffusion constant" (EDC), ratio between squared molecule center of mass (COM) displacement and time period of this motion. ...

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• MCE-2016
• Calculating experiment and problems of nonlinear dynamics in computer practical
• Books : "Математика. Компьютер. Образование". Cб. трудов XI международной

... Ярмарка вакансий и стажировок для студентов и выпускников вузов . ... University of Groningen, The Netherlands . PhD Position available . ... PhD Position in Theoretical Chemistry . ... She is considered to be one of top 5 universities in Europe for research in Materials Science, Chemistry, Space Science, Microbiology, and Environment/Ecology. ... In 1993, the MSCplus was accredited by the Royal Netherlands Academy of Arts and Sciences (KNAW) as a leading Research School in Materials Science. ...

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... Moskovsky Alexander . ... Rogov Alexander . Modeling the reaction of hydrolysis of peptide bonds by trypsin by using quntum mechanical - molecular mechanical methods . ... Title: "Modeling Spectra of Molecular Clusters by Quantum Chemistry and Molecular Dynamics Methods" . ... Title: "Development of the Combined Quantum Mechanical - Molecular Mechanical Methods" . ... Title: "Modeling mechanisms of enzymatic hydrolysis reactions by the combined quantum mechanical - molecular mechanical methods" . ...

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• People
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• Laboratory of Chemical Cybernetics

... 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

... We have calculated the binary coalescence rate with time using the ``Scenario Machine'' code, which allows us to simulate evolution of large ensembles of binary stars in an artificial galaxy using a Monte Carlo method (see Lipunov 1992, Lipunov et al 1994, 1995 and references therein). ... The source evolution in a galaxy with given star formation rate is thus calculated as , where is the redshift at the turn-on of star formation, which is the second important parameter of the model. ...

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• Calculation of Binary Neutron Star Coalescence Rates
• The COOC Criterion (Criterion of Observations versus Calculations)
• Results of calculations

... Dr. G. Koptsik . ... Aim of this project is to develop a tool to quantify the risks of excess inputs of heavy metals to agricultural and forest ecosystems. ... Geographically the accent will be put on agricultural and forest ecosystems of the Northern (Kola Peninsula) and Central (Upper Oka-river basin) parts of Russia. ... Koptsik G.N., Nalbandyan K.F. 2002. ... Koptsik, S., Koptsik, G., and Eruslankina, L. Heavy metals in subarctic forest ecosystems: soil pollution and impacts on plant diversity. ...

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• WEATHERING RATE AND SOIL SOLUTION CHEMISTRY
• TRANSFORMATION AND STABILITY OF SOILS IN FOREST ECOSYSTEMS UNDER IMPACT OF
• Polluting metals in Russian terrestrial ecosystems: chemistry, dynamics, and

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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• http://geo.web.ru/~ariskin/docs/papers/d97_099.pdf
• http://geo.web.ru/conf/alkaline/2009/Ryabchikov.htm

Russian . Next: Change in inner data Up: Data Analysis (Operations Menu) Previous: Addition and Subtraction of Contents Index . If a closed line of constant height is drawn on the surface, then it is possible to calculate the volume, which is "cut" by the line from the surface. This is done using the Command Isoline Volume . Russian . Next: Change in inner data Up: Data Analysis (Operations Menu) Previous: Addition and Subtraction of Contents Index Filonov 2005-02-04

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• Calculation of the Square of the Surface Region
• Surface Corrugation
• Linear spline