... Calculation of anharmonic intensities in the Vibrational Raman Spectrum and a Full Interpretation of the Vibrational spectrum of trans -1,3-butadiene . ... For a rigorous analysis of such molecules it is necessary to measure Raman spectra and to have a corresponding theoretical model for calculation of anharmonic intensities. ... The method of calculation of scale factors of anharmonic force field was proposed. ... Moscow University Chemistry Bulletin . 2010, Vol. ...

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... Calculation of exact frequency-dependent rays when the solution of the Helmholtz equation is known" . Gadylshin K.G. and Protasov M.I. A numerical method is proposed for the calculation of exact frequency-dependent rays when the solution of the Helmholtz equation is known. The properties of frequency-dependent rays are analyzed and compared with the classical ray theory and with the method of finite-difference modeling for the first time. ...

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• "Calculations of interactions in biomolecular systems: comparison of quantum
• "Numerical aspects of the calculation of scaling factors from experimental...
• "Calculation of excited states of the polycation Bi 3+ 5 by the spin-orbit

... Alexandrowicz Z. - Entropy Calculated from the Frequency of States of Individual Particles . ... Название: Entropy Calculated from the Frequency of States of Individual Particles . ... Entropy is related to the frequency of states for individual particles. ... The ratio of the frequencies of two local states involved in a spin-flipping conflgurational transition is related to an entropy change. ... Электронная библиотека попечительского совета мехмата МГУ , 2004-2016 . ...

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• Duane W. - On the Calculation of the X-Ray Absorption Frequencies of the
• Springborg M. - Methods of Electronic-Structure Calculations: From Molecules to
• ??rsky P., Urban M. - Lecture Notes in Chemistry: Ab Initio Calculations ::

CRYSTAL . ... In a number of cases it may represent an attractive alternative to Density Functional Plane-Wave, LAPW or LMTO schemes, whose use is more customary in solid state physics. ... http://www.dl.ac.uk/TCS/Software/CRYSTAL/ . ... http://www.ch.unito.it/ifm/teorica/crystal.html . ... User Comments: . ... SAL Home | Other Scientific Fields | Chemistry, Biology Related . Comments? SAL@KachinaTech.COM . Copyright 1995-2001 by Herng-Jeng Jou . ...

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

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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... 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

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

PC GAMESS/Firefly TIME DEPENDENT HARTREE-FOCK MODULE $TDHF group required when RUNTYP=TDHF required when CITYP=TDHF For description of $TDHF group for RUNTYP=TDHF frequency-dependent (hyper)polarizabilities calculations please refer to the generic documentation. The only related point which should be mentioned here is that starting from the PC GAMESS v. 7.0 build # 3448, TDHF and DFT code were extended to allow calculation of static and dynamic (hyper)polarizabilities using runtyp=tdhf. ...

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• PC GAMESS/Firefly DOCUMENTATION - Density Functional Theory
• Firefly v. 8.0.0 documentation - XP parallel modes of execution
• Firefly/PC GAMESS DOCUMENTATION - XMCQDPT2

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

... 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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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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• Child M.S. - сотрудник | ИСТИНА - Интеллектуальная Система Тематического
• Vishnevskiy Y.V. - сотрудник | ИСТИНА - Интеллектуальная Система Тематического
• Szcz??niak Ma?gorzata M. - сотрудник | ИСТИНА - Интеллектуальная Система

... J.K. Krylov . In the monography by R. Koehler [1] there was described a very interesting effect of the words' average length oscillation as a function of their frequency of use (according to the data from a representative frequency dictionary). ... In this context, further the Koehler's effect will be definied as polymodal character of the dependence of the conditioned average in cases of two-dimencional distributions of any linguistic nature. ...

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... Fig.1 shows the results of spectra calculations for theoretical ARS diagrams of pole - dipole (1) and dipole equatorial (2) arrays above anisotropic half-space with longitudinal and transversal resistivities equal to 1 and 3. ... The spectrum for AMN array (1) has maximum at zero harmonic (which reflect mean resistivity of the medium), while the second and the next even harmonics are much smaller. ... That is why D array is much more sensitive to anisotropy in comparison with any linear array. ...

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• IPI_MTS - 1D interpretation of MTS and FS (freeware).

... 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)

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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• comcon1 ERG Research Group: Лаборатория теоретической биофизики
• GAMESS ERG Research Group: Лаборатория теоретической биофизики
• Building and plotting Fukui function with FireFly and PyMol ERG Research Group:

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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... SDPfox - the software package for the prediction of functional specificity groups and amino acid residues that determine the specificity using MPA. ... Amino acid residues that determine differences in protein functional specificity and account for correct recognition of interaction partners, are usually thought to correspond to those positions of a protein multiple alignment, where the distribution of amino acids is closely associated with grouping of proteins by specificity. ...

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• Algorithm
• SDPsite - Algorithm Format requirements
• SDPpred

... Simultaneous measurement of characteristics of bending and valence bands of water in D2 O solutions, KBr and KCl and using genetic algorithms in conjunction with variation methods allowed increasing accuracy of estimation of Fermi resonance coupling constant and of Fermi resonance contribution into formation of water Raman valence band. ... This energy transfer can explain existence of the shoulder in low-frequency part (in the region 3300 cm-1 ) of water Raman valence band. ...

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