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Computational Chemistry: more books (100)

Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics (Volume 0) by Errol G. Lewars, 2003-03-01

Molecular Electrostatic Potentials, Volume 3: Concepts and Applications (Theoretical and Computational Chemistry)

Handbook of Computational Chemistry Research

Non-Covalent Interactions: Theory and Experiment (RSC Theoretical and Computational Chemistry Series) by Pavel Hobza, Klaus Müller-Dethlefs, 2009-12-14

Numerical Simulation in Molecular Dynamics: Numerics, Algorithms, Parallelization, Applications (Texts in Computational Science and Engineering) by Michael Griebel, Stephan Knapek, et all 2010-11-02

Chemistry from First Principles by Jan C. A. Boeyens, 2010-11-30

Computational Photochemistry, Volume 16 (Theoretical and Computational Chemistry)

Essentials of Computational Chemistry Theories &Models 2nd ed by ChristopherJCramer, 2007-01-01

Reviews in Computational Chemistry (Volume 27) by Kenneth B. Lipkowitz, 2010-11-30

Optimization in Computational Chemistry and Molecular Biology - Local and Global Approaches (NONCONVEX OPTIMIZATION AND ITS APPLICATIONS Volume 40)

Principles and Applications of Density Functional Theory in Inorganic Chemistry I (Structure and Bonding) (Pt. 1)

Relativistic Methods for Chemists (Challenges and Advances in Computational Chemistry and Physics)

Computational Medicinal Chemistry for Drug Discovery by Patrick Bultinck, Jan P. Tollenaere, et all 2003-12-01

Computational Chemistry of Solid State Materials: A Guide for Materials Scientists, Chemists, Physicists and others by Richard Dronskowski, 2006-03-13

lists with details

Journals.wiley.com/0192-8651/
Similar pages journals.wiley.com/jcc/ Similar pages More results from journals.wiley.com Mathematical Challenges from Theoretical/computational chemistryMATHEMATICAL CHALLENGES FROM THEORETICAL/computational chemistry. Committeeon Mathematical Challenges from computational chemistry
http://journals.wiley.com/0192-8651/
Software
Archive of chemistry software for Unix, MSDOS, Windows, Mac. Includes source code in most cases.
http://www.ccl.net/cca/software/

Extractions: http://www.ccl.net/cca/software/index.shtml CCL software software AIX DEC-ALPHA LINUX ... ls-lR Name Last modified Size Description AIX 28-Mar-1999 15:01 Directory Software for AIX machines DEC-ALPHA 28-Mar-1999 15:01 Directory Software for DEC-Alpha machines 28-Mar-1999 15:01 Directory Software for HP-48G and GX calculat or LINUX 28-Mar-1999 15:01 Directory Software for Linux MAC 28-Mar-1999 15:01 Directory Software for Macintosh MS-DOS 28-Mar-1999 15:01 Directory Software for MS-Dos MS-WIN3 28-Mar-1999 15:01 Directory Software for Windows 3.* MS-WIN95-NT 28-Mar-1999 15:01 Directory Software for Windows 95 or NT OS-2 28-Mar-1999 15:01 Directory Software of OS-2 PERL 28-Mar-1999 15:01 Directory Perl scripts README 02-Dec-1995 12:00 Notice SGI 28-Mar-1999 15:01 Directory Software for SGI machines SOURCES 28-Mar-1999 15:01 Directory Source code SUN 28-Mar-1999 15:01 Directory Software for SUN workstations UNIX 28-Mar-1999 15:01 Directory Software for UNIX VMS 28-Mar-1999 15:01 Directory Software for VMS X-WINDOW 28-Mar-1999 15:01 Directory Software for X-Windows ls-lR 18-Jun-1997 12:00 Directory listing 28-Mar-1999 15:01 Directory Not yet categorised 28-Mar-1999 15:01 Directory Not yet categorised CCL Home Page
Mathematical Challenges From Theoretical/Computational Chemistry
A report published by the National Research Council, National Academy Press, Washington, D.C. 1995.
http://www.nap.edu/readingroom/books/mctcc/
Chemistry@SUNY-ESF: Faculty Profile Dr. Dibble
Laser spectroscopy and computational chemistry for investigations of atmospheric chemistry site by Ted Dibble.
http://web.syr.edu/~tsdibble/dibble.html

Extractions: Research People Current Projects ... Links to other Sites The Dibble group uses lasers and high-end computers as tools to address questions such as: what are the degradation pathways of organic compounds in the polluted atmosphere? To what extent do particular compounds contribute to the formation of ozone, other air toxics, and particulates? (Answers to these questions are missing for most of the key compounds larger than butane!) The experimental work in Dr. Dibble's laboratory employs pulsed, tunable dye lasers to probe for stable and transient species. Both reaction kinetics and the spectroscopy of new species can be studied using two highly sensitive techniques: laser-induced fluorescence (LIF) and (soon, we hope!) resonance enhanced multi-photon ionization coupled to time-of-flight mass spectrometry (REMPI and TOF-MS). The computational work uses commercially available quantum chemistry programs to carry out ab initio and density functional calculations. These methods are used to map out thermochemical kinetics and to explore and interpret the spectroscopy of as-yet uncharacterized species. See the article about our computational work in Access , the magazine of the National Compuational Science Alliance.
UK Computational Chemistry Working Party
Welcome to the UK computational chemistry Working Party. The WorkingParty draws its membership from the staff of Chemistry Departments
http://igen.ch.kcl.ac.uk/ccwp/

Extractions: The Working Party draws its membership from the staff of Chemistry Departments of UK Universities who are using computational techniques for their research. Its main function is to collectively maintain computational chemistry software for the UK academic community. This page was last updated on 2 December, 2002 and is maintained by Julie Altmann
Resume Of Robert Fraczkiewicz
Ph.D. degree in computational chemistry and Raman Spectroscopy of Biological Molecules, University of Houston, Houston, Texas, U.S.A.
http://www.scsb.utmb.edu/comp_biol.html/robert/cv.html
Computational Chemistry For Chemistry Educators
Similar pages Intro to CompChemIntroduction to computational chemistry. Table of Contents.
http://www.shodor.org/compchem/
Gregor Overney
Michigan State University graduate. Interests include computational chemistry/physics applied to polymers, electrides, molecules and clusters.
http://pages.prodigy.net/gregor_overney/
Computational Chemistry
If you do not see a shockwave movie below, then youneed one or two of the following RETURN. RETURN.
http://www.colby.edu/chemistry/OChem/DEMOS/Comp.html
Riverdaughter's Chemistry Pages
Covers computational chemistry and some history of chemistry.
http://www.geocities.com/alchemistrial/

Extractions: Every gun that is made, every warship launched, every rocket fired signifies in the final sense, a theft from those who hunger and are not fed, those who are cold and are not clothed. This world in arms is not spending money alone. It is spending the sweat of its laborers, the genius of its scientists, the hopes of its children. This is not a way of life at all in any true sense. Under the clouds of war, it is humanity hanging on a cross of iron.
Paul J. Schupf Computational Chemistry Laboratory
Paul J. Schupf computational chemistry Laboratory. In Physical Chemistry,students learn the fundamentals of computational chemistry.
http://www.colby.edu/chemistry/CompChem/CompChem.html

Extractions: The Paul J. Schupf Computational Chemistry Laboratory located in the Paul J. Schupf Scientific Computing Center was founded with gifts from Colby trustee Paul J. Schupf and two grants from the National Science Foundation*. The laboratory has six Silicon Graphics Indigo graphics workstations, and an Origin 2000 four-processor R10000 server. A second Origin 2000 four-processor server was purchased thanks to a second grant from Paul J. Schupf in the summer of 1998. This second Origin uses 250 MHz R10000 processors each with 4Mbytes of second level cache. The main memory for this new system is 500Mbytes. We have also added seven Dell 6400 PII/MT dual 400MHz Windows/NT workstations, primarily for use in our General Chemistry curriculum and research. The software available includes molecular orbital, molecular mechanics and dynamics, and chemometric analysis software. Students are introduced to molecular mechanics calculations in General Chemistry during their first year at Colby. The graphics power of the workstations in hands-on exercises helps beginning students explore the visual images in chemistry. They start with simple inorganic compounds and progress through complicated proteins, Figure 1 . In sophomore Organic Chemistry students use molecular mechanics to study the shapes of molecules by finding bond lengths and angles from energy minimized structures. Hands-on exercises help students visualize the energetics of the conformations of ring systems.
NetSci's Science Center: Computational Chemistry
NetSci's Science Center computational chemistry. Quantitative StructureActivity Relationships (QSAR). Molecular Modeling and the
http://www.netsci.org/Science/Compchem/

Extractions: Computational Chemistry Molecular Modeling and the Design of Dopamine D Partial Agonists , Georgia B. McGaughey* and Richard E. Mewshaw, Wyeth-Ayerst Research Laboratories (Published May, 1998). QuaSAR-Binary: A New Method for the Analysis of High Throughput Screening Data , Paul Labute, Chemical Computing Group (Published May, 1998). QSAR Challenges and Opportunities: A Commentary , Eugene Coats, Amylin Pharmaceuticals (Published January, 1996). An Introduction to QSAR and Drug Design , David Bevan, Virginia Polytechnic Institute and State University (Published January, 1996). An Introduction to QSAR Methodology , Allen B. Richon (Network Science Corporation) and Stanley S. Young (Glaxo Wellcome Research) (Published October, 1997). Interpretative Neural Networks for QSAR , James H. Wikel*, Ernst R. Dow, and Michael Heathman, Eli Lilly and Company (Published March, 1996). A New QSAR Algorithm Combining Principal Component Analysis with a Neural Network: Application to Calcium Channel Antagonists, Vellarkad N. Viswanadhan*, Geoffrey A. Mueller, Subhash C. Basak, and John N. Weinstein* (Published January, 1996). Using Theoretical Descriptors in Quantitative Structure Activity Relationships and Linear Free Energy Relationships , George R. Famini and Leland Y. Wilson (Published January, 1996).
NetSci: Software Lists
Welcome to NetSci's Lists of computational chemistry Software. NoticeStatementsand opinions made for the products within this listing
http://www.netsci.org/Resources/Software/

Extractions: Chemistry Software Notice: The Software Section of NetSci is accessed by hundreds of scientists every week. Our goal is to make this resource as comprehensive as possible. If your software program is not included, please send e-mail with a brief description, the categories under which your program should appear, the platforms supported, and contact information. For programs currently listed in NetSci , please check the table and description and notify us of any changes or additions. You can use this link to search the NetSci Software Listings for products by function (e.g., Quantum Mechanics, Drug Design, Conformation Searching, etc). Computer-Assisted Molecular Modeling ... Data Analysis and Graphing
WebMO - Computational Chemistry On The WWW
Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available Category Science Chemistry Software Physical and Theoretical WebMO is a World Wide Webbased interface to computational chemistry packages. Simpleenough for undergraduate computational chemistry curriculum.
http://www.webmo.net/

Extractions: Download Recent news WebMO 3.3 is now available for free download! WebMO 3.3 Pro has a variety of additional features and is available for purchase Click here to obtain a free WebMO license. April 4, 2003 What is WebMO? WebMO is a World Wide Web-based interface to computational chemistry packages. WebMO is available for free and can be installed on nearly any unix or Linux system. WebMO Pro is a commercial add-on to the freeware WebMO computational chemistry package. It features a variety of powerful enhancements that are suitable for serious education, commercial, or research-level users. Key Features of WebMO Here are some key features of WebMO: Users draw structures in a 3D java editor, run calculations, and view results, all from their web browser All administrative tasks (user accounts, job time limits, etc) are performed through a web browser interface No software to install on the client. WebMO is installed only on the single web server that runs the computational chemistry programs Simple enough for undergraduate computational chemistry curriculum Flexible enough for computational chemistry research Support for Gaussian 94, Gaussian 98, MOPAC, MOPAC 2000, and GAMESS
Computational Chemistry
computational chemistry. References. CACTVS en; computational chemistry Archives;computational chemistry Center in Erlangen, Research Facilities en;
http://www.chemie.fu-berlin.de/chemistry/index/comp/

Extractions: Please note: Support for this service has been stopped. Use http://www.chemie.de/ instead. CACTVS [en] Computational Chemistry Archives Computational Chemistry Center in Erlangen, Research Facilities [en] Computational Chemistry Center in Erlangen, Research Topics [en] ... Chemie.DE Chemistry Internet Information Service (under construction) Searchable Chemistry Index Top Level of Hierarchical Chemistry Index
EMC2 - School Of Chemistry - University Of Nottingham
UoN welcome page. Exploring Modern computational chemistry, 31stJuly 2nd August, 2002. Organised in association with the Royal
http://www.nottingham.ac.uk/chemistry/emc2/
Research Grouping - Theoretical/Computational Chemistry - School Of Chemistry -
Theoretical/computational chemistry. Jonathan Hirst's group focuses onthe application of computational chemistry to biological problems.
http://www.nottingham.ac.uk/chemistry/research/theorycomp.html

Extractions: Research Groupings: Introduction Biological and Biomolecular Chemistry Contemporary Organic Synthesis Co-ordination, Organometallic and Supramolecular Chemistry and Catalysis ... Theoretical/Computational Chemistry Theoretical and Computational Chemistry is one of the newest branches of the subject and our Research Unit has quadrupled in size since 1999. Our work lies at the cutting-edge of the field and is regarded highly at the international level. Nick Besley's and Peter Gill 's groups work in quantum chemistry. Their theoretical work is implemented within the "Q-Chem" software package. Their applied work currently includes projects on excited-state vibrational spectroscopy adsorption on silicon , and interstellar species Jonathan Hirst 's group focuses on the application of computational chemistry to biological problems. This field is partly fuelled by the deluge of biological data emerging from genome sequencing. Ongoing projects include studies of the electronic structure of small molecules, the optical properties of proteins, and the application of statistical and computer science methods to problems in drug design and protein sequence analysis. Ivan Powis ' group studies the quantum mechanical description of vector correlation dynamics in photon-molecule interactions leading to molecular fragmentation (i.e. dissociation, ionization) and the application and development of computational models permitting exact comparison of such theory with experiment. Effects studied include state selected reactivity of small systems and chiral discrimination in pre-biotic molecules.
Conference On Current Trends In Computational Chemistry - CCTCC
12 th CCTCC November 2003. Please, visit the archive of our previousconferences http//ccmsi.us/cctcc_archive. You will find there
http://cctcc.ccmsi.us/
2002 GRC On Computational Chemistry
computational chemistry June 30 July 5, 2002 Colby-Sawyer College New London,NH. Session chair John McKelvey (McKelvey computational chemistry).
http://www.grc.uri.edu/programs/2002/compchem.htm

Extractions: "Quantum Theoretical Study of Electronic Spectra of Organic Colorants" 12:30 pm Lunch 1:30 pm - 4:00 pm Free Time 4:00 pm - 6:00 pm Poster Session #1 6:00 pm Dinner 7:30 - 9:30 pm Session on quantum mechanics and QM/MM methods Session chair: Richard Friesner (Columbia University) David Sherrill (Georgia Tech)
2000 GRC On Computational Chemistry
computational chemistry Queen's College Oxford England July 27, 2000. 850 -905, Discussion Leader Jimmy Stewart (Stewart computational chemistry).
http://www.grc.uri.edu/programs/2000/compchem.htm

Extractions: B. Brooks M. Zerner , Vice-Chairs APPLICATIONS: SPONSORS: PROGRAM: Sunday 2 July Afternoon Arrival and Check-in Welcome reception (Hewlett Packard, sponsor) Dinner Proceed to Lecture Hall School of Geography Sunday 2 July Evening Drug Design Welcome Discussion Leader: Don Boyd (Indiana U.-Purdue U., Indianapolis)

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