Электронная библиотека Попечительского совета . ... rsky P., Urban M. - Lecture Notes in Chemistry: Ab Initio Calculations . ... Название: Lecture Notes in Chemistry: Ab Initio Calculations . Авторы: ??rsky P., Urban M. Язык: . ... Электронная библиотека попечительского совета мехмата МГУ , 2004-2016 . ...

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• Chipot C. (ed.), Pohorille A. (ed.) - Free Energy Calculations: Theory and
• Springborg M. - Methods of Electronic-Structure Calculations: From Molecules to
• Dykstra C.E. - AB Initio Calculation of the Structures and Properties of

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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... Ab initio calculations on several low lying excited electronic states of the OsO4 molecule and the isoelectronic IrO4+ are performed within the quasirelativistic effective core potential approach. ... The corresponding transition energy in OsO4 is estimated to be 34575 cm-1; this value is in excellent agreement with the experimentally observed energy 35000 cm-1 The spin-orbit splitting for all the states mentioned above are found to be rather small. Coordination Chemistry Laboratory ...

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• Thermodynamic calculation of yttrium-barium-copper-oxygen phase diagram
• Moscow University Chemistry Bulletin Vol. 51, No. 1, P. 27 (2010)
• Moscow University Chemistry Bulletin Vol. 46, No. 6, P. 370 (2005)

... 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

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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• "Numerical aspects of the calculation of scaling factors from experimental...
• "Calculations of equilibrium properties of quantum systems using the expanded
• "Calculation of excited states of the polycation Bi 3+ 5 by the spin-orbit

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

XLOGP/PLOGP . Partition coefficient in octanol/water (logP) has long been used to parameterizing the hydrophobicity character in QSAR studies. XLOGP is a method which can calculate the logP value for an organic compound from its topological structure. ... The first part, plogp, calculates the 1-octonal/water partition coefficients of short peptides. ... http://mdl.ipc.pku.edu.cn/drug_design/work/xlogp.html . ... SAL Home | Other Scientific Fields | Chemistry, Biology Related . ...

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

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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• Teveldal S. - сотрудник | ИСТИНА - Интеллектуальная Система Тематического
• Kirrander A. - сотрудник | ИСТИНА - Интеллектуальная Система Тематического
• Yungman V.S. - сотрудник | ИСТИНА - Интеллектуальная Система Тематического

... 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
• Results of calculations
• The COOC Criterion (Criterion of Observations versus Calculations)

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

... 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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• Mouse Control via User's Head Movements | Graphics and Media Lab
• Mouse Control via User's Head Movements | Лаборатория компьютерной графики и

... Applied Geochemistry , 1999, 14 (2): 95-107. Potential response of forest soils to sulphur deposition in the Norwegian-Russian border area in the surroundings of the Pechenganikel smelters, the major sulphur emitters in the northern Europe, has been assessed with the PROFILE model. The release rate of base cations due to weathering range from 0.05 to 0.28 kmolc/ha/yr in the 0 - 50 cm soil layer, thus demonstrating the high sensitivity of the coarse and thin podzols studied. ...

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This diagram shows the six superimposed "layers" of the CSS table model. This diagram illustrates the algorithm for calculating a cell's final background. ... The diagram shows how, looking down on the six rectangles, one may compute the background color of each cell. ... A cell without a background color in the top layer is depicted as a "window" onto the lower layers, which give its final background color. ...

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• Long description of example illustrating background calculation
• Long description of example illustrating table row height calculations and
• Recursion

... 2012-03-21 15:17 . ... 15K . ... 3.4M . ... 21K . ... 249K . ... 18K . ...

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... Proceedings 2009 . Proceedings 2008 . ... Proceedings 2004 . ... The laboratory practical work is an integral part of any physical course. ... In this connection, usage of the laboratory practical work organized via a computer and information technologies is expedient. The computer allows modeling the process of carrying out experiment practically of any area of physics and makes teaching methods more visual. In the current paper the alternative of a computer practical work is offered. ...

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• Books : "Математика. Компьютер. Образование". Cб. трудов XI международной
• Heat transfer in non-uniform by structure monodisperse system, containing
• The MHG-instability in aluminum electrolyzer research

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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• V.B.Semikoz, D.D.Sokoloff, J.W.F. Valle, Lepton asymmetries and primordial
• Semikoz V. B., Sokoloff D., Valle J.W.F. Lepton asymmetries and primordial

Студенческий сайт Физфака МГУ . Правила форума . ... Искать только в этом форуме? ... Студенческий форум Физфака МГУ Наука физика Проверка теорий на прочность . ... Time likely to end within 5 billion years, physicists calculate , Оба на.. ... Eternal inflation predicts that time will end . ... Проверка теорий на прочность Физфак и учеба |- ... Форумы групп |- ... КПФ'08 |---- форум студкома ФФ |- ... Обсуждения сайта и форума . ...

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... TernAPI program . ... TernAPI program is designed for ternapy phase diagrams calculation by means of the convex hull method. ... Quick calculation of isobaric-isothermal sections of ternary systems phase diagrams (1-30 sec.) ... Voskov A.L., Dzuban A.V., Maksimov A.V. TernAPI program for ternary phase diagrams with isolated miscibility gaps calculation by the convex hull method // Fluid Phase Equilib . ... Colloquium on 24.12.12 20 Dec 2012 . ... Laboratory of Chemical Thermodynamics . ...

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• PhDi Laboratory of Chemical Thermodynamics
• Colloquium on 24.10.07 Laboratory of Chemical Thermodynamics
• Colloquium on 23.11.12 Laboratory of Chemical Thermodynamics

О лаборатории . ... Лаборатория теоретической биофизики . ... 1 комментарий " Using Firefly/GAMESS-US efficiently " . Scanning PES ab initio and in MM ERG Research Group: Лаборатория теоретической биофизики написал (Май 19th, 2015 9:36 пп) . ... OPLS-AA patch for different types of molecules . ... Using Firefly/GAMESS-US efficiently . ... OPLS-AA? in All-atom automatic OPLS-AA topology? ... Scannin? in Using Firefly/GAMESS-US efficiently? 2015 ERG Research Group . ...

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• GAMESS ERG Research Group: Лаборатория теоретической биофизики
• Building and plotting Fukui function with FireFly and PyMol ERG Research Group:
• Peter Mamonov ERG Research Group: Лаборатория теоретической биофизики

... 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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