Many systems, especially those which contain transition metals and/or make use of ECP basis sets, are very difficult to converge. This problem is typically related with the improper quality of initial guess orbitals. ... You need to perform geometry optimization, hovewer, you cannot even force SCF to converge at the initial geometry! ... Could it be the case I can use these two sets of converged SCF orbitals of fragments to form better initial guess for the entire molecule? ...

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Nuclear Instruments and Methods in Physics Research B 245 (2006) 28­31 www.elsevier.com/locate/nimb Alignment dependence of the stopping effective charge of swift excited ions in the degenerate electron gas L.L. Balashova *, A.A. Sokolik Institute of Nuclear Physics, Moscow State University, 119992 Moscow, Russian Federation Available online 4 January 2006 Abstract The mation Li+ ion с 2005 dielectric theory of ... The same as Fig. 1(a) but for He neutral atom. v (a.u.) Fig. ...

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... Structured Data . ... Foswiki is the work of an active community that commits updates on a daily base and is available on IRC for help and chatting . ... STARTSECTION{ col1 }%---++ Our pick of features * Runs on Linux, Mac OS X, Windows (even stand alone on a USB Stick), also available as easy-to-setup software appliance for VMware or !VirtualBox * Localized interfaces in 20 languages * [[%SYSTEMWEB%.TinyMCEPlugin][ Best in class WYSIWYG text editor]] * [[ Foswiki :About. Security ][ Best in...

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COMPUTER DESIGN OF HETEROCYCLIC RING-OPENING REACTIONS. ... Since the cleavage of ring bond requires appearance of new bond either between th e (endo) atoms of initial cycle, or between initial cycle and external (exo) group, the first case is treated as endoopening, and the another as exo-opening: Endo-Ring Opening Exo-Ring Opening © 1995 American Institute of Physics 75 7 758 Heterocyclic Ring-Opening Reactions General Methodology and Algorithms 1. ... RULE FOR ENDO-TYPE RJNG OPENING. ...

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Radiative and hadronic decays of vector mesons in the gauge model of quark -meson interactions V.Beylin, V.Kuksa, G.Vereshkov Southern Federal University 1 An exact low energy hadron theory should be nonperturbative effective ... Effective Lagrangians from fundamental theory (QCD) · Phenomenological Lagrangians from dynamical symmetries LM meson-meson and quark -meson ... The gauge model works well for the vector mesons three-pion decays also. ...

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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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... The role of electrostatic interactions on liquid crystalline ordering of polymers has been discussed since famous papers by Onsager. ... As a result, we have predicted orienting action of the electrostatic forces and possibility of weak nematic ordering even in dilute solutions [2]. ... 2] I.I. Potemkin and A.R. Khokhlov, " Nematic Ordering in Dilute Solutions of Rodlike Polyelectrolytes ", J. Chem. ... PSMTLab . ... Chair of Polymer and Crystal Physics; . ...

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Development of new approaches to the analysis of ring shapes in organic molecules and the description of electronic distribution (atomic charges) and halogen bonding in the framework of forcefield model for rapid estimation of intra- and intermolecular interaction energies in molecular mechanics, molecular dynamics and docking methods . Forcefield is a model and a set of parameters for theoretical description of intra- and intermolecular interactions. ... 2016 Laboratory of Medicinal Chemistry ...

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... email: npavluk@mail.ru) , , , -, public relations, Culture, subculture, Business community , , . The article presents an analysis of public relations social institution in the contemporary cultural context characterized by the wealth of intercultural communication, styles and subculture types. Business community is defined by the authors as an integral socially-cultural group with its inherent subculture. ...

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Special courses for the students of Physics Faculty, specialized at the Department. ... 32 hours, 6-th term . ... A review of characteristic ferroelectric and magnetic materials is given. ... The anomalies of physical properties in the phase transition in accordance with the crystal symmetry. ... Solid state physics . ... It is assumed that student will get knowledge about magnetic properties of such systems as molecular, clusters, nano-particles, surfaces, ultra thin films, mono- and multilayers. ...

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... 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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extra:model:main ]] . CompHEP . ... Please address any questions concerning models to their authors. Authors of a model keep all rights. Any CompHEP user may apply a model respecting conditions defined by the authors. ... Model ==== ** Model description ** * Name: modelname * Author: modelauthor * Short description: * Long description: see [[http://www.univ.com/author/auth|modelauthor]] * {{http://comphep.sinp.msu.ru/extra/model/auth.zip|auth.zip}}, 123KB * References: - ref 1 - ref 2 .. ...

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. QM/MM approach is applied to modelling of GTP hydrolysis reaction mechanism. We use X-ray structure as initial atom coordinates for QM/MM calculations. We consider 2 systems: free EF-Tu and complex with ribosome.

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International Laser Center of MSU . ... Grants . ... The proposal is focused on both experimental and theoretical investigation of quantum information that can be stored and manipulated in trapped neutral atoms as an alternative to the well-known proposals for the ion-trap quantum computers. ... To study theoretically and develop new experimental methods for creation and characterization of stable entangled states of atoms (cavity quantum electrodynamics and interaction with squeezed light) . ...

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Psychology , Law , and the Jury : Jurors ' Characteristics and Jury Decision Making Professor Valerie Hans, Cornell Law School and Paul Klebnikov Rule of Law Fellow 2011 Open Lecture, Psychology Department, Moscow State University Moscow, Russia October 28, 2011 1 Legal Debates, Law Practice, and Psychological Research on the ... 20 Jurors' Characteristics and Jury Decision Making 21 My Research Question: Who Participates in US Jury Deliberations? ...

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... In the historical process of European integration, economic policy in the agri-food sector has played a fundamental role. Central and Eastern European Countries (CEECs), gradually recovering from the economic depression generated by the traumatic transition from centrally planned to market oriented regimes are adopting quite diversified agricultural policies. ... This circumstance contributes to the uncertainty and heterogeneity of present agricultural policies in CEECs. ... Chairman, NAP . ...

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RAS-DOE project #RUC2-20006-MO-04, 2004-2007, PI: Perminova I.V. Investigation and Modeling of the Fundamental Interactions of Actinides with Customized Humic Substances at both the Molecular and Colloidal Levels . ... This proposal addresses the fundamental interactions between actinides and materials genetically classified as humic substances. ... The research will probe the interactions between these actinides and a comprehensive group of well-characterized, "designer" humic substances. ...

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... О факультете . ... Master In Ecology . ... Master (MSc) . ... A Master will be able to successfully deal with conceptual issues and practical problems related to various subflields of ecology and environmental science. ... Enables the students to develop biopolicies to deal with ecological problems caused by environmental pollution, the disruption of the ecological matrix of an area, and biodiversity-endangering factors. ... Lectures . ... Д 501.001.20 - все защиты . ... Биологический факультет МГУ ...

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... Changed: . Plugin use and development; about the Plugin API. ... Everything to do with TWiki Plugins - demos, new releases, downloads, development, general discussion - is available at TWiki.org, in the TWiki.org Plugins web . ... The Application Programming Interface (API) for TWikiPlugins provides the specifications for hooking into the core TWiki code from your external Perl Plugin module. The Plugin API is new to the Production version of TWiki with the TWikiReleaseSpring2001. ...

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