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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• A new method for determining parameters of the potential well of off-center
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Ultrafast dynamics of surfaceadsorbed conjugated molecules S. Yu. Kotkov, V. N. Zadkov, B. A. Grishanin Department of Physics, Moscow State University, Moscow 119899, Russia V. D. Vachev and I H. Frederick Department of Chemistry, University of Nevada, Reno, Nevada 89557-0020 ABSTRACT A detailed computer examination of the excited state dynami of stilbene, both isolated in the gas phase and physisorbed on an inert surface is presented. ... Time dependence of the molecule's potential energy. ...

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• http://qilab.phys.msu.ru/papers/SPIE-1921-391-401(1993).pdf
• http://qilab.phys.msu.ru/papers/SPIE-1403-487-4496(1991).pdf
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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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This page was written because computational chemistry applied in the right way has an enormous potential in research. Due to the lack of helpful introductions and a time consumptive orientation in this issue the appliance of this technology is less than it could/should be. Computational chemistry has a kind of elitist reputation, because there are several requirements to use this technology in a serious way. ... M. Checinski ...

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... Home Our Team Staff Lora S. Nikolaeva . ... Kalinin, USSR; graduated from Lomonosov Moscow State University, Mechanics and Mathematics Department in 1961. Work at Lomonosov Moscow State University, Chemistry Department from 1967. ... Joint investigstions with Department of Chemistry of Tver State University and Biology Department of Lomonosov Moscow State University have been made. ... Colloquium on 24.12.12 20 Dec 2012 . ... Department of Chemistry . ... Laboratory of Chemical Thermodynamics . ...

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Arushanyan O.B., Volchenskova N.I., Zaletkin S.F. Calculation of expansion coefficients of series in Chebyshev polynomials for a solution to a Cauchy problem // Moscow University Mathematics Bulletin.2012. ... 211-216. ... The solution of such a system and its derivatives are expanded in shifted series in Chebyshev polynomials of the first kind. Algorithms to determine the expansion coefficients are described. ...

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• Z.G. Bazhanova, Yu.I. Tarasov, D.M. Kovtun, A.I. Boltalin, B.K. Novosadov, and
• Sulimov Vladimir CV
• Laikov, D. N. Intrinsic minimal atomic basis representation of molecular

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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• Main facilities
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... The basic core of the COMAGMAT-5.2 (2013) program includes the algorithm that has been used in previous versions of the COMAGMAT model (ver. 3.0-3.5) designed to simulate mafic magma crystallization processes . ... Ariskin A.A., Bychkov K.A., Danyushevsky L.V., McNeill A.W., Barmina G.S., Nikolaev G.S. (2012) COMAGMAT-5: a new magma crystallization model designed to simulate mafic to ultramafic sulfide-saturated systems. ... Contact ariskin@geokhi.ru . ... Ariskin A.A., Barmina G.S., Frenkel M.Ya., ...

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... 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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... Гранты . ... 2004 . ... i) Physical model of molecular machines based on the Kolmogorov-Fokker-Planck equations. (ii) Theoretical model of the 2D and 3D Brownian motion for simulation of protein dynamics in water. (iii) Stochastic, probability, and spectrum characteristics of the Brownian motion obtained using numerical methods and computer simulation. (iv) Raman spectroscopy data on enzyme (chymotrypsin) and enzyme-substrate complex and their interpretation using numerical and analytical results. ...

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• Laboratory of solid-state lasers and coherent spectroscopy

... Grants . ... 2004 . ... i) Physical model of molecular machines based on the Kolmogorov-Fokker-Planck equations. (ii) Theoretical model of the 2D and 3D Brownian motion for simulation of protein dynamics in water. (iii) Stochastic, probability, and spectrum characteristics of the Brownian motion obtained using numerical methods and computer simulation. (iv) Raman spectroscopy data on enzyme (chymotrypsin) and enzyme-substrate complex and their interpretation using numerical and analytical results. ...

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• Грант подробно

... This information is needed for description of interaction of atom and ion with charge particles and photons. ... The project calculations are based on variational method and wave function expansion in a linear combination of hydrogen - like functions with effective charges. wave function of atoms, wave function of ions, cross section calculations, helium-like, variational method, Hartree - Fock, excited states, ionization, single excitation, double ionization, double excitation . ...

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... In this case both the medium and the electric field depend on two space coordinates only. ... The classical modeling presentation is in apparent resistivity which reflects an electric field distribution on the earth's surface. ... An expression can be derived for the potential value in point M ([pic]): [pic], (4) where [pic] is the potential of the primary electric field, [pic] is the potential of the secondary electric field, defined by the surface charge distribution. ... pic] |[pic] | ...

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... L Сd , Pol a nd ABOUT EFFECTIVE MODES METHOD FOR DESCRIPTION OF INTERNAL DYNAMICS OF WEAKLY BOUND CLUSTERS Elena Belega, Evgeny Cheremukhin 1 , Dmitry Trubnikov Abstract: New approach to describe the internal dynamics of weakly bound clusters is presented. ... It is found that the number of active collective modes depends on the initial cluster excitation and that the internal energy is partitioned nonuniformly among the modes. ... Collective motion of oxygen atoms performs mostly in plane. ...

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• http://beams.chem.msu.ru/sotrudniki/larin/PCCP1.pdf
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... The factors that play the key role in complex formation are as follows: the rate of protein diffusion to the docking site; long-range electrostatic interactions between protein surfaces, geometric and chemical complementarity of binding areas; molecular mobility at the protein­protein interphase, hydrogen bonds, Van der Waals interactions, hydrophobic interactions, and salt bridges. ... Three-dimensional protein molecules are constructed on the basis of data extracted from the Protein Data Bank. ...

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• МОДЕЛИРОВАНИЕ ВЗАИМОДЕЙСТВИЯ МАГНИТНОГО ПОЛЯ С ОБЪЕМНЫМИ ВЯЗАНЫМИ СТРУКТУРАМИ

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
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... 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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HOW DOES CRYSTAL CHEMISTRY PREDICT STRUCTURE AND PROPERTIES OF CRYSTALS V. S. URUSOV Crystal chemistry has created a set of methods and procedures to predict structure and properties of crystals. ... З. л. мкмлйЗ еУТНУ,ТНЛИ ,,УТЫ ТЪ,ВММњИ ЫМЛ,В ТЛЪВЪ ЛП. е.З. гУПУМУТУ, ї м ЫТУ, З.л., 1997 . ... мкмлйЗ З.л. дДд дкалнДггйпаеаь икЦСлдДбхЗДЦн лнкмднмкм.. ... 1 мкмлйЗ З.л. дДд дкалнДггйпаеаь икЦСлдДбхЗДЦн лнкмднмкм а лЗйвлнЗД дкалнДггйЗ 43 . ... Ti4+ 2 -, 1 : 2 , . 2 --2 - Ti4+-Ti4+) , (2 --Ti4+). ...

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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)

Research topics . ... This group is formed to study the reactions at semiconductor surfaces. ... Group members: . ... M.V. Lomonosov Moscow State University: . ... Dr. Tatiana S. Zyubina, senior scientific researcher (quantum chemical modeling) . ... Joint Semiconductors Surface Study group: research sketches . The Joint Semiconductors Surface Study (JSSS) group was developed on the base of Inorganic Chemistry division, Chemistry dept. of M.V. Lomonosov Moscow State University. ...

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