... Among the methods of theoretical investigation of coordination compounds, molecular mechanics seems to be an optimal choice. However, conventional MM force fields typically do lack metal-related force field parameters. ... Let us calculate (MM) energy gradient for experimental structures using purely organic force field with no metal-dependent terms. ... In other words, thus calculated forces give an "imprint" for the derivation of metal-dependent forces. ...

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• Molecular mechanics calculations of beta-diketonate, aqua, and

... 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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... Tel. 8(495)9368912, e-mail: roukkn@inbox.ru The thermodynamic model [1] developed for quantitative estimating cooperativity in supramolecular polymetallic assemblies has been applied to monometallic coordination complexes with neutral and anionic ligands and CN = 4, 6, as well as to octahedral complexes with bidentate ligands. ... Optimized parameter values for both models have been calculated by means of a least-squares fit in application to lgn. ...

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• http://www.mce.biophys.msu.ru/archive/doc15829/doc.pdf
• http://www.mce.biophys.msu.ru/archive/doc184890/eng.pdf

An algorithm of assigning the force parameters to atoms of organic molecules and proteins in the framework of the MMFF94 force field" . Grigoriev F.V., Romanov A.N., Kondakova O.A., Luschekina S.V., Sulimov V.B. The FARS (Fire Algorithm for Rings Search) algorithm of assigning the force parameters for atoms of organic molecules and proteins in the framework of the MMFF94 force field is considered. ...

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• "Numerical aspects of the calculation of scaling factors from experimental...
• "Influence of genetic algorithm parameters on the docking efficiency with the
• A parallel-processing-oriented method for the representation of multi-digit

O.G. Koshelev . In the last years we have developed new methods of measurement of the photoelectric parameters of silicon wafers used for solar cell fabrication. ... One of the methods permits to determine the photoelectric parameters of wafer without conductive electrodes. ... The method can be easily automatized. The methods were tested on silicon solar cells irradiated by fast particles. ... A nondestructive method for measuring the photoelectric parameters of wafers with p-n-junctions. ...

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• A new method for determining parameters of the potential well of off-center

... 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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• x264 codec improvement | Graphics and Media Lab
• x264 codec improvement | Лаборатория компьютерной графики и мультимедиа

Next: Star Formation Rate and Up: No Title Previous: Calculation of Evolutionary Tracks . To start calculations, we choose the distributions of the initial binary parameters: the mass of the primary ZAMS component, , binary mass ratio, , orbital separation a . ... whereas the mass ratio distribution is not. ... The zero assumption often made is that the mass ratio distribution has a flat shape, that is binaries with a high mass ratio occur as frequently as those with equal masses. ...

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• Parameters of binary compact star evolution
• The Model
• Restrictions on the Scenario Parameters

const int nvar_ is a number of independent physical parameters involved in the evaluation of squared matrix element. const int nfunc_ is a number of constrained parameters involved in the evaluation of squared matrix element. int calcFunc(void) calculates all constrained parameters for current values of independent ones. It returns 0 in the case of success, otherwise 1. int vinf_(int numvar, char *name, double *val) provides the information about parameters. ... It returns if , or otherwise. ...

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• M.Z. Iofa Curriculum vitae.
• Widths implementation parameters
• History and personal contributions

Электронная библиотека Попечительского совета . ... Bishwal J.P. - Parameter Estimation in Stochastic Differential Equations . ... Название: Parameter Estimation in Stochastic Differential Equations . ... Parameter estimation in stochastic differential equations and stochastic partial differential equations is the science, art and technology of modelling complex phenomena and making beautiful decisions. ... Электронная библиотека попечительского совета мехмата МГУ , 2004-2016 . ...

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• Sheffer A., Praun E., Rose K. - Mesh Parameterization Methods and Their
• Aster R.C., Borchers B., Thurber C.H. - Parameter Estimation and Inverse
• Kleiber M. - Parameter Sensitivity in Nonlinear Mechanics :: Электронная

... SPARCompiler(TM) Fortran 90 1.0 . FORTRAN 77 3.0.1 . ... important of these. -ansi: Report non-ANSI extensions. -c: Suppress linking, produce .o files -e: Recognize extended (132 character) source lines -fast: Specify common set of performance options - fixed : Interpret all Fortran source files according to fixed form rules -flags: Print summary of compiler options -fnonstd: Non-standard initialization of floating-point hardware -fnonstop: Execute without trapping on invalid, overflow ...

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• Tutorial on Fortran 90, Digital UNIX
• Notation
• The Frequency-Frequency (FF) Plane

... Information unit (BI) . ... Information block is developed in order to provide operation of the scientific equipment complex onboard the ?Lomonosov? satellite and its operative and flexible control during the execution of the scientific program.љ ... complicated scientific equipment, huge volume of scientific information storage, high-operative control of the equipment, therefore it was necessary to develop a special information unit. ... Data exchange rate, (interface Ethernet), Gbit/s . ...

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• DEPRON | Университетский спутник "Ломоносов"

... PhDi . ... SOFTWARE PACKAGE FOR CALCULATIONS OF PHASE DIAGRAMS . elaborated and developed by laboratory scientists) . The software package contains a database of thermodynamic properties for about 200 systems and a software based on a so called convex hulls approach. ... binary systems in coordinates Temperature - Composition at fixed pressure and Pressure ? ... Colloquium on 24.12.12 20 Dec 2012 . ... Colloquium on 23.11.12 22 Nov 2012 . ... Laboratory of Chemical Thermodynamics . ...

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... Nonlinearity Parameter Measurement and Characterization of Microstructural States in Solids . ... Novel harmonic generation measurement techniques have been developed to obtain in-situ nonlinearity parameters of metallic materials. ... Experimental arrangements are discussed and experimental results are directly compared with values predicted from theoretical calculations of the microstructural contributions in aluminum single crystals, aluminum alloys, and stainless steels. ...

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• Abstract

... Structure of Data . ... Catalog . ... In SAI OCL Catalog, we introduce our work on investigation of the Milky Way system of open star clusters. The main goal of our study is a search for new clusters using huge surveys. 168 new clusters have been already discovered by us using J,H,Ks data from 2MASS point source catalog. ... For 141 new clusters, we found their physical parameters using J,H,Ks data from 2MASS catalog and, for a number of clusters, our UBVRI CCD observational magnitudes. ...

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• SAI OCL Catalog Structure

EPO . EPO (the Evolutionary Parameter Optimizer) is a small evolution strategy library written in C. The user only has to supply a subroutine for target function calculation and the parameter set boundary values, with the rest of the optimization framework being supplied automatically. ... http://telemann.ltt.rwth-aachen.de/epo/ . ... Available Binary Packages: . Debian Package: No . ... User Comments: . ... No graphical user interface) . SAL Home | Numerical Analysis | ...

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• SAL- Mathematics - Statistics -- PEST
• SAL- Other Scientific Fields - Chemistry, Biology Related - XEMR
• SAL- Other Scientific Fields - Artificial Intelligence - Echo

... Basic channels . ... To add new channel, You have to select one of the spectral operations from the Operations list, modify or set the operations parameters and select one (for unary operations) or two (for binary operations) parent spectral channels. ... Subset of parameters in parent channel parameters vector . ... Using the left mouse button, mark the speech frames in the recorded speech (white columns in the lower spectral window, corresponding to the parent channel of this speech detector). ...

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• Options dialog

... Online Services | ... CDFE => Online Services => Chart of Nucleus Shape Parameters . Nucleus quadrupole deformation parameter ? ... At.Data Nucl.Data Tables 78, 1 (2001)] . ... N.J.Stone, At.Data Nucl.Data Tables, 90 75 (2005)] . ... Nucleus charge radii: . ... Nadjakov E. G., Marinova K. P. and Gangrsky Y. P., At.Data Nucl.Data Tables, 56, 133(1994)] (updated 2015) . ... I. Angeli, At.Data Nucl.Data Tables, 87, 185 (2004), updated 2008] . ... CDFE Head: Vladimir V. Varlamov . ...

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• CDFE => Online Services => Nucleus Ground State Parameters
• CDFE => Online Services => Calculator and Graph Engine for Atomic Nuclei
• CDFE => Online Services => Relational ENSDF

University Satellites and . Space Science Education . ... The purpose of the developed scientific - educational program complex is creation on the Earth on the base of telemetry data of virtual model of microgravitational environment in which experiments are carried out, and virtual motion model of of the space vehicle. ... The developed program complex concerns to the class of the distributed program systems. ... Skobeltsyn Institute of Nuclear Physics, Moscow State University, 2005-2006 . ...

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• Space Scientific and Education project of Lomonosov Moscow State University

... 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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• Liana N. Sviridova:CV

... Anis_1L - software for uniform anisotropic halfspace to calculate ARS diagrams for several arrays (AM (U), AMN (E), dipole equatorial (D), T-array (which is equivalent to dipole equatorial (D), but has only one current electrode), etc.), when source of current is on the earth surface or at a depth. ... AnisCont program calculates the azimuthal diagrams for anisotropic and inhomogeneous model - vertical contact of two anisotropic media with any parameters of an anisotropy for several arrays. ...

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• Researchs