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Computational Chemistry: more books (100)

Trends in Computational Nanomechanics: Transcending Length and Time Scales (Challenges and Advances in Computational Chemistry and Physics)
Simulation and Theory of Electrostatic Interactions in Solution: Computational Chemistry, Biophysics and Aqueous Solutions: Santa Fe, New Mexico, USA, 23-25 June 1999 (AIP Conference Proceedings)
Solvation Effects on Molecules and Biomolecules: Computational Methods and Applications (Challenges and Advances in Computational Chemistry and Physics)
Water in Biology, Chemistry and Physics: Experimental Overviews and Computational Methodologies (World Scientific Series in Contemporary Chemical Physics) by Sheng-Bai Zhu, Myron W. Evans, et all 1996-06
Computational Advances in Organic Chemistry: Molecular Structure and Reactivity (NATO Science Series C: (closed))
Quantum Chemistry Symposia: Atomic, Molecular and Solid State Theory and Computational Quantum Chemistry 18th: Proceedings
Methods in Computational Chemistry
Computational Quantum Chemistry II - The Group Theory Calculator by Charles M. Quinn, Patrick Fowler, et all 2006-01-11
Kinetics and Dynamics: From Nano- to Bio-Scale (Challenges and Advances in Computational Chemistry and Physics)
Chemoton Theory: Theory of Living Systems (Mathematical and Computational Chemistry) by Tibor Gànti, 2003-12-31
Computational Chemistry Using the PC by Donald W. Rogers, 2003-10-03
Advances in the Theory of Atomic and Molecular Systems: Conceptual and Computational Advances in Quantum Chemistry (Progress in Theoretical Chemistry and Physics)
Recent Advances in Density Functional Methods Part III (Recent Advances in Computational Chemistry) (Pt. 3) by Vincenzo Barone, 2002-03-01
Computational Quantum Chemistry by Alan Hinchcliffe, 1988-12

lists with details

Computational Chemistry Resources
computational chemistry on the Web. Richard Bader s Atoms in Molecules . AMSOL, a semiempirical solvation model. computational chemistry at the CSC, Finland.
http://chemistry.umeche.maine.edu/Fort/Goodcomp.html

Extractions: Richard Bader's "Atoms in Molecules" AMSOL, a semi-empirical solvation model Beowulf clusters for chemists BioSym Corporation, Molecular Modeling Software Cambridge Scientific - Molecular Modeling and Drawing Software Computational Chemistry at the CSC, Finland Computational Chemistry Mailing List and Archive, OSC Cornell Theory Center DeFT: a density functional program by Alain St Amant GAMESS, for ab inito and semi-empirical MO calculations GAMESS for PCs; Alex Granowsky at Moscow State Hyperchem Modeling Software Journal of Computer-Aided Molecular Design Journal of Molecular Modeling MacroModel, a program for molecular mechanics and dynamics Molecular Modeling at the NIH PCMODEL, molecular mechanics software for PCs RasMol, a free graphics program for molecular visualization Chime, a browser add-in for molecular structures (free) SPARTAN, software for ab initio , semi-empirical, and DFT calculations XMol, a free molecular visualization program for UNIX computers AMBER, a molecular dynamics program Molecular Modeling at UMaine This page last modified 11:43 AM on Friday August 11th, 2000.
5th Canadian Computational Chemistry Conference - Home
CCCC5 is the continuation of a series of meetings held every three years intended to foster the excellence of computational chemistry in Canada.
http://www.chem.utoronto.ca/symposium/cccc5/

Extractions: CCCC5 is the continuation of a series of meetings held every three years intended to foster the excellence of computational chemistry in Canada. One of the principal goals of the conference is to highlight the impact of computational chemistry in academia, industry and society. As in the previous incarnations of this meeting, a program covering major new directions in research and applications of the computational discipline has been put together, with a special emphasis on computational chemistry applied to biophysics and material science. For this purpose, we have prepared a program of speakers actively involved in developing new methods and applications of high performance computing in chemistry and related areas. The meeting will be held on the campus of the University of Toronto, with inexpensive rooms available in nearby hotels at special rates. Toronto is an exciting, diverse city with many attractions, ranging from excellent museums to fine dining. Since Toronto is the largest urban centre in Canada, travel to and from the city is easy and relatively inexpensive. The costs of the meeting are modest (all figures in Canadian dollars):
Theoretical And Computational Group
Welcome to Theoretical and computational chemistry in Crete (TCCC) or (TC3) Department of Chemistry (DoC), University of Crete
http://tccc.iesl.forth.gr/
Arbeitsgruppe
computational chemistry der Gesellschaft Österreichischer Chemiker. 1130 Ulrich Jordis. Chemiedatenbanken in Östereich. computational chemistry.
http://phoenix.tuwien.ac.at/compuchem/

Extractions: Arbeitsgruppe "Computational Chemistry" der Gesellschaft Österreichischer Chemiker Um aktuellen Entwicklungen Rechnung zu tragen wurden im Jahr 1999 die Arbeitsgruppen "Theoretische Chemie" und "EDV in der Chemie" zur neuen Arbeitsgruppe "Computational Chemistry" vereinigt. SAX, Univ.Doz. Dr. Alexander email: ujordis@pop.tuwien.ac.at Zielsetzungen der Arbeitsgruppe Kontakte zu verwandten Fachgruppen (u.a. die Fachgruppen "Theoretische Chemie" und "CIC Chemie - Information - Computer" der GDCh, der ACS Division of Computers in Chemistry) Veranstaltung von Vorträgen und Fortbildungskursen Schwerpunkt Chemie Information: Literatur- Struktur- Reaktions- Fakten- und Patentdatenbanken für österreichische Chemiker: Information, Koordination (z.B. Konsortium Digitale Bibliothek) und Ausbildung
ARL PET Computational Chemistry And Materials Science
Welcome to PETCCM. Programming Environment Training (PET) computational chemistry Materials Science (CCM). Serving ALL DoD CCM Researchers.
http://www.arl.hpc.mil/PET/cta/ccm.html

Extractions: PSC - Pittsburgh Supercomputer Center "The appearance of these hyperlinks do not constitute endorsement by the Department of Defense of these web sites or the information, products or services contained therein. For other than authorized activities such as military exchanges and Morale, Welfare and Recreation sites, the Department of Defense does not exercise any editorial control over the information you may find at these locations. These links are provided consistent with the stated purpose of this DoD Web site." Please email all comments and suggestions to web@arl.hpc.mil
Commodity Cluster Computing For Computational Chemistry
DHPC Technical Report DHPC073. Commodity Cluster Computing for computational chemistry. 3. System Requirements for computational chemistry.
http://www.dhpc.adelaide.edu.au/reports/073/html/dhpc-073.html

Extractions: Department of Chemistry, University of Adelaide, Adelaide, SA 5005, Australia khawick@cs.adelaide.edu.au, mark.buntine@adelaide.edu.au 21 January 2000 Access to high-performance computing power remains crucial for many computational chemistry problems. Unfortunately, traditional supercomputers or cluster computing solutions from commercial vendors remain very expensive, even for entry level configurations, and are therefore often beyond the reach of many small to medium-sized research groups and universities. Clusters of networked commodity computers provide an alternative computing platform that can offer substantially better price/performance than commercial supercomputers. We have constructed a networked PC cluster, or Beowulf, dedicated to computational chemistry problems using standard ab initio molecular orbital software packages such as Gaussian and GAMESS-US.
Dictionary Of Computational Chemistry
NIU Electronic Conferenceshosted by. the Trinity University Cheminformatics Site. (formerly the NIU Cheminformatics Site). Electronic computational chemistry Conferences (ECCC)
http://www.shef.ac.uk/misc/personal/ch1mg/dict/
Computational Chemistry Software
Pittsburgh Supercomputing Center Search Site Map Help Contacts, computational chemistry software. Ab initio conventional;
http://www.psc.edu/general/software/categories/computational_chemistry.html
2.8 Case Study Computational Chemistry
2.8 Case Study computational chemistry. Computational techniques are being used increasingly as an alternative to experiment in chemistry.
http://www-unix.mcs.anl.gov/dbpp/text/node22.html

Extractions: Next: 2.9 Summary Up: 2 Designing Parallel Algorithms Previous: 2.7 Case Study: Floorplan Optimization Our third case study, like the first, is from computational science. It is an example of an application that accesses a distributed data structure in an asynchronous fashion and that is amenable to a functional decomposition. Computational techniques are being used increasingly as an alternative to experiment in chemistry. In what is called ab initio quantum chemistry Plate 6 shows a molecular model for the active site region in the enzyme malate dehydrogenase, a key enzyme in the conversion of glucose to the high-energy molecule ATP. This image is taken from a simulation of the transfer of a hydride anion from the substrate, malate, to a cofactor, nicotinamide adenine diphosphate. The two isosurfaces colored blue and brown represent lower and higher electron densities, respectively, calculated by using a combined quantum and classical mechanics methodology. The green, red, blue, and white balls are carbon, oxygen, nitrogen, and hydrogen atoms, respectively. Fundamental to several methods used in quantum chemistry is the need to compute what is called the Fock matrix , a two-dimensional array representing the electronic structure of an atom or molecule. This matrix, which is represented here as
ECCC7 - Electronic Computational Chemistry Conference - April 2001
The Seventh Electronic computational chemistry Conference (ECCC7) was held from April 2 through April 30, 2001, entirely on the Internet at http//eccc7.cooper
http://www.cooper.edu/engineering/chemechem/ECCC7/

Extractions: The Seventh Electronic Computational Chemistry Conference (ECCC7) was held from April 2 through April 30, 2001, entirely on the Internet at http://eccc7.cooper.edu . The conference was hosted by the Chemistry Department , the Computer Center and the School of Engineering of the Cooper Union for the Advancement of Science and Art The ECCC's are multidisciplinary and cover all aspects of computational chemistry, biology, and chemical engineering, as well as computational atomic and molecular physics. Participants were able to view articles and discuss them entirely through a web browser. A history of the ECCC is accessible here. The conference discussions are not archived, but the following list of links to offsite presentations has been preserved. Also, authors who subsequently published their work in the Internet Journal of Chemistry have an IJC link placed after the authors' names. Please note that although all abstracts of all presentations were peer-reviewed, only those presentations which were subsequently published in IJC were completely peer-reviewed. The ECCC7 Scientific Organizing Committee consisted of: Robert Topper, Cooper Union (Chair)
Institution Authentication Form
Masters Degree in computational chemistryMasters Degree in computational chemistry Michigan State University. A. OVERVIEW I. Faculty with professional interests in computational chemistry
http://journals.ohiolink.edu/cgi-bin/sciserv.pl?collection=journals&journal=0192
Michael Bukatin - Papers In Computational Chemistry
My Papers in computational chemistry. The following papers result from my work under the supervision of Dr. Alex Rashin on continuum
http://www.cs.brandeis.edu/~bukatin/chem.html

Extractions: My Papers in Computational Chemistry The following papers result from my work under the supervision of Dr. Alex Rashin on continuum-based models of hydration and their applications, and, in particular, on computational methods of constructing the water accessible Richards-Connolly molecular surface. Alexander A. Rashin, Michael A. Bukatin. A View of Thermodynamics of Hydration Emerging from Continuum Studies Biophysical Chemistry A.A. Rashin, M.A. Bukatin, J. Andzelm, A.T. Hagler. Incorporation of Reaction Field Effects into Density Functional Calculations for Molecules of Arbitrary Shape in Solution Biophysical Chemistry Alexander A. Rashin, Michael A. Bukatin. Magnitude of Hydration Entropies of Nonpolar and Polar Molecules The Journal of Physical Chemistry Alexander A. Rashin, Michael A. Bukatin. Calculations of Hydration Entropies of Alkali and Halide Ions Based on the Continuum Approach The Journal of Physical Chemistry Alexander A. Rashin, Michael A. Bukatin. Continuum-Based Calculations of Hydration Entropies and the Hydrophobic Effect The Journal of Physical Chemistry Back to Mishka's home page
Chem2Pac Homepage
A computational chemistry Integrator The Ultimate Windows Text Editor for Chemists. It is intended to be a kind of computational chemistry integrator.
http://www.ifi.unicamp.br/gsonm/chem2pac/

Extractions: It has been a challenge to develop a program like Chem Pac . It is intended to be a kind of computational chemistry integrator. I first imagined it as a text editor, but not a simple one: it would be nice to have a multiple document interface, molecular rendering, jobs submitted (to MOPAC, for instance) and results collected, manipulation of compressed (ZIP) files, Babel conversion, FTP features, etc.
Chemistry At UCLA, Theoretical-Computational
THEORETICAL AND computational chemistry AT UCLA. The department has a rich array of research projects in theoretical and computational
http://www.chem.ucla.edu/dept/TheoryComp.html

Extractions: THEORETICAL AND COMPUTATIONAL CHEMISTRY AT UCLA The department has a rich array of research projects in theoretical and computational chemistry in physical chemistry and in biochemistry, inorganic chemistry and organic chemistry. Brief summaries of the faculty and research programs are given on this page. For additional information, call 310-825-3150 or e-mail chair@chem.ucla.edu. Emily A. Carter B.S., University of California, Berkeley; Ph.D., California Institute of Technology Ab initio molecular dynamics (AIMD), kinetics, and energetics for surface chemistry of semiconductors, metals, and metal-ceramic interfaces. Development of hybrid quantum mechanics methods. Pseudospectral local correlation, embedding techniques, adaptive mesh. AIMD, density functional theory-tight binding theory for transition metals. William M. Gelbart B.S., Harvard University; Ph.D., University of Chicago Theory of light scattering and optical properties of simple fluids; orientational order in flexible polymers and liquid crystals; statistical thermodynamics of surfactant solutions, micro-emulsions, and interfaces; elastic and strength properties of composite materials. Daniel Kivelson A. B., M.S., PhD. Harvard University
Bioscience Division | Worldview
Fosters research at the interface of biology, chemistry, physics, and computational biology to create and discover frontier science and technology that benefit national security, public health, and the environment.
http://bioscience.lanl.gov/
IUPUI Chemistry Homepage
Graduate Programs. Undergraduate Programs. Information. Facilities. chemistry Club. News Events. Home. Positions Available. ACS Central Regional Meeting 2004.
http://chem.iupui.edu/
CSB And PBI Redirect Page, LLNL
Please click here for the Division of computational Systems Biology (compbio). Please click here for the Physical Biosciences Institute (PBI).
http://gutenberg.llnl.gov/~colvin/
Computer Chemistry Center
FAU logo, JPEG 6k. COMPUTER chemistry CENTER University of ErlangenNuremberg.
http://www.chemie.uni-erlangen.de/ccc/
CSC - Chemistry
Welcome to the chemistry pages of CSC. From CSC chemistry pages you can find information about chemistry services of CSC. We provide
http://www.csc.fi/chem/index.phtml.en

Extractions: Most of the services are free for Finnish academic researchers but require a user account at CSC. In addition to software and hardware resources the chemistry services of CSC include application support and training Please contact us if you have any questions or suggestions related to the chemistry services of CSC.
Physical Chemistry I
Translate this page
http://www.pc.chemie.tu-darmstadt.de/

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