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Computational Chemistry:     more books (100)

Introduction to Computational Chemistry by Frank Jensen, 2006-12-13 Essentials of Computational Chemistry: Theories and Models by Christopher J. Cramer, 2004-11-22 Handbook of Computational Quantum Chemistry by David B. Cook, 2005-08-02 Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems by David Young, 2001-03-07 Computational Chemistry Workbook: Learning Through Examples by Thomas Heine, Jan-Ole Joswig, et all 2009-11-17 A Computational Approach to Chemistry (Physical Chemistry Texts) by David Michael Hirst, 1990-03 Computational Methods in Quantum Chemistry: Quantum Chemistry (World Scientific Series in Contemporary Chemical Physics) by A. A. Hasanein, Myron W. Evans, 1996-06 Computational Chemistry (Oxford Chemistry Primers, 29) by Guy H. Grant, W. Graham Richards, 1995-05-11 Computational Organic Chemistry by Steven M. Bachrach, 2007-07-16 Computational Chemistry and Molecular Modeling: Principles and Applications by K. I. Ramachandran, Gopakumar Deepa, et all 2010-11-30 Computational Drug Design: A Guide for Computational and Medicinal Chemists by D. C. Young, 2009-02-12 Encyclopedia of Computational Chemistry, 5 Volume Set by Paul von Ragu? Schleyer, 1998-11-25 Simple Theorems, Proofs and Derivations in Quantum Chemistry (Mathematical and Computational Chemistry) by Istvan Mayer, 2010-11-02 Annual Reports in Computational Chemistry 2, Volume 2

lists with details

1. Computational Chemistry - Wikipedia, The Free Encyclopedia
   Retrieved from http//en.wikipedia.org/wiki/computational_chemistry . Categories Computational chemistry Theoretical chemistry Computational science  
   http://en.wikipedia.org/wiki/Computational_chemistry
   
   Extractions: Jump to: navigation search Computational chemistry is a branch of chemistry that uses computers to assist in solving chemical problems. It uses the results of theoretical chemistry , incorporated into efficient computer programs , to calculate the structures and properties of molecules and solids. While its results normally complement the information obtained by chemical experiments , it can in some cases predict hitherto unobserved chemical phenomena . It is widely used in the design of new drugs and materials. Examples of such properties are structure (i.e. the expected positions of the constituent atoms), absolute and relative (interaction) energies electronic charge distributions dipoles and higher multipole moments vibrational frequencies reactivity or other spectroscopic quantities, and cross sections for collision with other particles. The methods employed cover both static and dynamic situations. In all cases the computer time increases rapidly with the size of the system being studied. That system can be a single molecule, a group of molecules or a solid. The methods are thus based on theories which range from highly accurate, but are suitable only for small systems, to very approximate, but suitable for very large systems. The accurate methods used are called ab initio methods, as they are based entirely on theory from first principles. The less accurate methods are called empirical or semi-empirical because mathematical truncation or some experimental results, often from acceptable models of atoms or related molecules, are used along with the underlying theory.

2. Computational_chemistry - SWiK
   Move computational_chemistry? Moving this page will change its URL and content tagged computational_chemistry will not appear on the new page.  
   http://swik.net/computational_chemistry
   
   Extractions: SWiK login / register changes) Your tags: or Cancel Enter RSS URL to Syndicate here: (Feed found, click Add Page to syndicate.) Error finding feed, please try again A Blog Page allows you to add entries, for news or other time sensitive postings A Bookmarks page is a really simple list of links - ordered by date. Enter a title for this page this list of links the feed this blog Formatting help Login required to save to your tagged pages.) Add to your tagged pages? Enter space separated tags: (or Cancel var g_swipEditType = 'wiki'; var g_swipChangeType = 'wiki'; Finding project information from the web - complete. Preview Formatting Homepage Author License Login required to save to your tagged pages.)

3. CiteULike: Group: Molecular-Modelling - With Tag Computational_chemistry [2 Arti
   posted to drug_design computational_chemistry chemogenomics posted to molecular_modelling computational_chemistry by joergkurtwegner to the group  
   http://www.citeulike.org/group/1490/tag/computational_chemistry
   
   Extractions: Register Log in FAQ Sponsored link Sponsored link Sponsored link Info Library Messages Forum ... Export Recent papers posted by members of the Molecular-Modelling group with tag computational_chemistry Chemogenomics: structuring the drug discovery process to gene families. Drug Discov Today , Vol. 11, No. 19-20. (October 2006), pp. 880-888. by CJ Harris , AP Stevens posted to cheminformatics chemogenomics by joergkurtwegner to the group Molecular-Modelling on 2006-09-29 20:21:16 as along with 2 groups Drug-Design Cheminformatics Can Conformational Change Be Described by Only a Few Normal Modes? Biophys. J. , Vol. 90, No. 5. (1 March 2006), pp. 1583-1593. by Paula Petrone , Vijay S Pande posted to by joergkurtwegner to the group Molecular-Modelling on 2006-08-20 22:38:12 as along with 10 people and 6 groups BragilMassoud barry dimka ... LabCompMed Note: You may cite this page as: http://www.citeulike.org/group/1490/tag/computational_chemistry RIS BibTeX RSS Tags related to: computational_chemistry Filter: cheminformatics chemogenomics CiteULike organises scholarly (or academic) papers or literature and provides bibliographic (which means it makes bibliographies) for universities and higher education establishments. It helps undergraduates and postgraduates. People studying for PhDs or in postdoctoral (postdoc) positions. The service is similar in scope to EndNote or RefWorks or any other reference manager like BibTeX, but it is a social bookmarking service for scientists and humanities researchers.

4. Computational Chemistry/Continuum Solvation Models - Wikibooks, Collection Of Op
   Previous chapter computational_chemistry/Drug_Design Next Chapter - computational_chemistry/At the edge of Biology, Genomics and Proteomics  
   http://en.wikibooks.org/wiki/Computational_chemistry/Continuum_solvation_models
   
   Extractions: Computational chemistry Jump to: navigation search Previous chapter - There are ways of dealing with the solvent medium problem, none of them fully satisfactory but some of them very good for dilute solutions. Read the electrochemistry and ionic atmosphere sections of Atkins' Physical Chemistry for a detailed discussion of some of the issues. Our method of choice will abandon a description of the solvent as discrete molecules but will replace it by a continuous dielectric. This is like a jelly which can be electrostatically strained by non zero potentials which both screen and interact with the quantum part of the system. The dielectric constant, a dimensionless number which is a ratio of electrical permittivities against the permittivity of free space determines the chemical characteristics of the solvent. Large numbers are polar solvents. Small numbers

5. Projects Tagged ‘computational_chemistry’ - Ohloh
   computational_chemistry. Showing 1 Open Source Software project. Filtered by. computational_chemistry. 2. cclib. Primary Language Python. License GPL  
   http://www.ohloh.net/tags/4625/computational_chemistry
   
   Extractions: cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. The goals of cclib are: * to facilitate the implementation of algorithms that are not specific to a particular [More] computational chemistry package * to provide a simple and standard interface to the results of computational chemistry calculations, particularly those results that are useful for algorithms or visualisation * to maximise interoperability with other open source computational chemistry and cheminformatic software libraries [Less] Metrics updated 27 May 08 Popular Tags java c++ web development ... tools MyXls OpenAstroMenace nPus openSteam ...

6. Andrewsun's Bookmarks About Computational_chemistry
   Home / people / andrewsun / links / computational_chemistry by andrewsun 200605-07 1300 articles · computational_chemistry · chemistry  
   http://www.simpy.com/user/andrewsun/tag/computational_chemistry
   
   Extractions: @import url(/css/terra-cota.css); links people groups tags links tags groups watchlists notes login sign up now! help blog simpy google_kw_ignore=" articles chemistry computational_chemistry"; Home people andrewsun links ... Andrew Sun , member since Sun May 07 03:39:01 EDT 2006 364 Visible Links (364 total), Public Groups 20+ Top Tags Blog: http://af2006.x25.51web.cn/andrewsun/blognblah/ Search Everyone: Show all 1 - 1 of 1 Watch andrewsun Introduction to Computational Chemistry by andrewsun articles chemistry http://www.ccl.net/cca/documents/dyoung/topics-orig/compchem.html cached mail it history 1 - 1 of 1 Related Tags - exclude ~ optional + require articles chemistry Add Dates Wed Jun 06 00:00:00 EDT 2007 Fri May 18 00:00:00 EDT 2007 Mon May 07 00:00:00 EDT 2007 Sun May 06 00:00:00 EDT 2007 ... Contact Note: If you can read this text, it means that you are not experiencing Simpy at its best. Simpy makes heavy use of Extensible Hypertext Markup Language (XHTML) and Cascading Style Sheets (CSS), which means that a modern, standards-compliant browser is needed for using Simpy. Please see how to get a better browser

7. Goingtomeet.com: Upcoming Conferences Tagged With Computational_chemistry
   Search Result RSS. Search Results for Conferences About computational_chemistry. When, Event, Where. Jul14-2008, International Conference on Scientific  
   http://goingtomeet.com/tag/Computational_chemistry

8. Defintion Of Computational_chemistry - Chemistry Dictionary
   Chemistry definition and meaning of computational_chemistry. computational_chemistry explained by Chemicool.  
   http://www.chemicool.com/definition/computational_chemistry.html
   
   Extractions: Periodic Table Forum Chemistry Dictionary Chemistry Tools ... Link to Us Search by name or symbol: DisplayAds("Right3"); Computational chemistry is a discipline using mathematical methods for the calculation of molecular properties or for the simulation of molecular behaviour. About Contact Privacy Biology ... Equations var gaJsHost = (("https:" == document.location.protocol) ? "https://ssl." : "http://www."); document.write(unescape("%3Cscript src='" + gaJsHost + "google-analytics.com/ga.js' type='text/javascript'%3E%3C/script%3E"));

9. Index Of /Services/ftp/software/Quantum/docs/Molecular_Simulation/computational_
   Index of /Services/ftp/software/Quantum/docs/Molecular_Simulation/ computational_chemistry. Name Last modified Size  
   http://www.es.embnet.org/Services/ftp/software/Quantum/docs/Molecular_Simulation

10. Computational Chemistry - Link To Our Computational Chemistry
    a href= http//www.b2byellowpages.com/directory/popular_resources/chemistry/ computational_chemistry/ target= _blank img  
    http://www.b2byellowpages.com/directory/links.cgi?n=83700&url=/directory/popular

11. Computational_Chemistry: AG Hartung
    Translate this page AK-Intern. Links. Kontakt. Impressum. Suche. Home. Home Forschung computational_chemistry. Verantwortlich Prof. Dr. J. Hartung / Dr. U. Bergsträßer.  
    http://www.chemie.uni-kl.de/wcms/238.html

12. Computational_chemistry En Gennio
    Los mejores enlaces de computational_chemistry en Gennio.  
    http://www.gennio.com/tags/computational_chemistry
    
    Extractions: document.body.style.width='100%'; var WidthAncho=document.body.clientWidth; document.body.style.width='994px'; ¿Qué es Gennio? var num_show_dl=7; var DDD=0; cerrar directlink añade ideas sobre el directlink Iniciar sesion Volver a: Borrar Dirección de correo electrónico Aceptar Añade la siguiente dirección a tu lector RSS preferido Tags Últimos Más populares Novedades ... Spot de Gennio Tus favoritos Utiliza Gennio para guardar y compartir tus enlaces favoritos y accede a ellos desde cualquier ordenador. descarga favoritos + info Tus grupos Crea grupos de usuarios para poder compartir información sobre los temas que más te interesen. crea un grupo + info Gennes Guárdalo GOLD http://www.ccdc.cam.ac.uk/products/life_sciences/gold Pertenece a grupos A program for calculating the docking modes of small molecules into protein binding sites uigi['0']='ismael5'; ismael5 Ma-ES Tags: software protein simulation Preguntas y comentarios ... Recomendar Considerar Spam Procesando...

13. [gmx-users] Problem Building Gromacs On An IBM Power4 AIX 5.1L System
    Best regards, Angelo make1 Entering directory `/afs/ippgarching. mpg.de/home/a/arossi/computational_chemistry/gromacs-3.1.4/src gmake  
    http://www.gromacs.org/pipermail/gmx-users/2002-October/002816.html
    
    Extractions: Wed Oct 2 16:56:03 CEST 2002 Hello: I am getting the errors shown below when I type either make or gmake for Gromacs on an IBM Power4 system running AIX 5.1L after configuring successfully. I am trying to build the MPI version. I first built fftw ok which required a configure. This means to me that AIX should then work ok on Gromacs. If the configure worked for fftw, it should work for Gromacs. The configure for Gromacs ended successfully and gave me a makfile which I include here: (See attached file: Makefile) I appreciate any help you can give me to get this resolved. Best regards, Angelo make[1]: Entering directory `/afs/ipp-garching.mpg.de/home/a/arossi/Computational_Chemistry/gromacs-3.1.4/src' gmake all-recursive gmake[2]: Entering directory `/afs/ipp-garching.mpg.de/home/a/arossi/Computational_Chemistry/gromacs-3.1.4/src'

14. ÀíÂÛ-¼ÆË㻯ѧÖеÄÊýѧÄÑÌâMathematical_Challenges_from_Th
    Translate this page petrochinaxj, 2008-03-18 1704. - 1 E P Sq Mathematical_Challenges_from_Theoretical-computational_chemistry @VY% % ?*yB (a8  
    http://www.agpr.net/bbs/simple/index.php?t205834.html

15. Computational Chemistry - Indopedia, The Indological Knowledgebase
    Retrieved from http//www.indopedia.org/computational_chemistry.html . This page has been accessed 684 times. This page was last modified 1631,  
    http://www.indopedia.org/Computational_chemistry.html
    
    Extractions: Categories Computational chemistry Computer science ... Wikipedia Article ज्ञानकोश: - The Indological Knowledgebase Computational chemistry is the branch of theoretical chemistry whose major goals are to create efficient computer programs that calculate the properties of molecules (such as total energy, dipole moment, vibrational frequencies) and to apply these programs to concrete chemical objects. It is also sometimes used to cover the areas of overlap between computer science and chemistry. In theoretical chemistry chemists and physicists together develop algorithms and computer programs to allow precise predictions of atomic and molecular properties and/or reaction paths for chemical reactions. Computational chemists in contrast mostly "simply" use existing computer programs and methodologies and apply these to specific chemical questions. There are two different approaches in this: computational studies can be carried out in order to find a starting point for a laboratory synthesis;

16. Discover The Wisdom Of Mankind On Computational Chemistry
    Discover the wisdom of mankind on Computational chemistry at BlinkBits.  
    http://www.blinkbits.com/blinks/computational_chemistry

17. Computational Chemistry Software
    LSMS, calculates the electronic structure of large systems within the local density approximation using the locally selfconsistent multiple scattering  
    http://www.psc.edu/general/software/categories/computational_chemistry.html

18. Computational Chemistry LinkedWords™ - Contextually Find And Manage We
    Contextual Path (URL) http//www.linkedwords.com/science/chemistry/chemistry terms/inorganic-chemistry-terms/inorganic-compounds/computational_chemistry.  
    http://www.linkedwords.com/science/chemistry/chemistry-terms/inorganic-chemistry

19. Computational Chemistry - Wikipedia
    Computational chemistry. Computational chemistry is the application of computation to the solution of problems in chemistry. This includes finding solutions  
    http://wikipedia.inetbridge.net/co/Computational_chemistry.html
    
    Extractions: Wikipedia Wiki Content [Your user agent does not support frames or is currently configured not to display frames. However, you may visit the related document. Computational chemistry is the application of computation to the solution of problems in chemistry . This includes finding solutions to the Schrödinger equation , which determines stable configurations of atomic particles and therefore what molecules are physically realizable. Another instance would be molecular dynamics , which models the motions of molecules in response to the various forces acting upon them: electrostatic attraction and repulsion, etc. The equations used to determine the stability of a proposed molecular structure analyse the interactive forces between every atom in the molecule. Thus, as the number of atoms in the molecule increases, the number of equations that must be solved goes up exponentially. With so many calculations to be performed, the realistic use of this approach in chemistry requires vast amounts of computing power, and supercomputers and distributed computing are used. Another way of simplifying the (still complex) calculation is

20. Idealp Pharma Cheminformatics
    Cheminformatics,Drug_Design,computational_chemistry Copyright 2005 Idealp-Pharma - Réalisation www.comete.com - Crédit photo Vincent Ramet Virginie  
    http://www.idealp-pharma.com/index.motsclefs.Cheminformatics,Drug_Design,Computa
    
    Extractions: In conjunction with its chemistry service, Idealp-Pharma delivers state-of-the-art, computer-assisted techniques to assist hit or lead identification, optimization and profiling. Idealp-Pharma offers a comprehensive range of pertinent commercial software, combined with novel, proprietary cheminformatics approaches developed in-house.

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