101. Computational Chemistry In The 1950s To mark half a century of computational quantum chemistry, this account In Reviews in computational chemistry, Lipkowitz, KB, and Boyd, DB, Eds., http://www.chem.yorku.ca/profs/pritchard/PAPERS/history.html

Published in Computational Chemistry in the 1950s Huw O. Pritchard , Distinguished Research Professor Emeritus Department of Chemistry, York University, Toronto, Canada M3J 1P3 huw@yorku.ca To mark half a century of computational quantum chemistry, this account recalls some computer experiments in Manchester, 1951-1960 " ... whether we last the night or no, I'm sure it's always touch and go." Dylan Thomas, "Eli Jenkins' Prayer" Longuet-Higgins' antipathy towards computers in chemistry at that time is well known, a ), could not possibly provide the same insight into atomic and molecular structure as one could derive from an orbital picture; b hence, I suspect that this initiative came from M. G. Evans. Within a few months, Longuet-Higgins left for a Chair of Theoretical Physics in London, and shortly thereafter for one in Theoretical Chemistry in Cambridge. Meanwhile, Frank Sumner, without guidance and finding his project intractable, came to me and asked if I would help; he provided me with a big fat Programmer's Manual and we got down to it together. Lacking much progress, we soon sought help from Alan Turing and Tony Brooker in the Computing Machine Laboratory and they advised us, rightly of course, to forget the contour integrals and attack the eigenvalue problem head-on. It seemed obvious at the time that we should make use of symmetry in order to reduce the sizes of the secular determinants that we wished to solve, but this led to the determinants being unsymmetric. Brooker was writing a Lanczos algorithm to reduce a matrix to its characteristic polynomial

102. Department Of Chemistry ::: CALTECH Research areas include biochemistry, physical chemistry, advanced spectroscopy, and computational chemistry. http://chemistry.caltech.edu/

Chemistry at Caltech is steeped in a tradition of excellence alumnus Linus Pauling , awarded the Nobel Prize in 1954, revolutionized the field with his insights into the nature of the chemical bond; alumnus Edwin McMillan was awarded the Nobel in 1951 for his discovery of element 93 (neptunium); and alumnus William Lipscomb won in 1976 for his studies of the structure of boranes. Arnold Beckman , founder of Beckman Instruments, and Gordon Moore , founder of Intel and originator of Moore's Law, both earned their doctoral degrees in chemistry at Caltech. This tradition continues. Rudolph Marcus (1992 Nobel Prize for his theory of electron transfer in chemical reactions), and Ahmed Zewail (1999 Nobel Prize for his study of chemical reactions on the femtosecond timescale), both current faculty members, are part of a illustrious faculty of 37 of whom 14 have been elected to the National Academy of Sciences or the National Academy of Engineering.

103. Computational Chemistry Consulting And Services Scientific consulting and research services in physical and computational chemistry. DSB consultants provide computer simulations of chemical reactions and http://www.dsbscience.com/

Services Products Resources DSB Scientific Consulting provides cost effective computational chemistry services to help small firms solve chemistry research and development problems. DSB consultants can assist management and researchers with the following computer simulation services: Computational Chemistry using Ab Initio, Density Functional Theory or Molecular Dynamics Highly Optimized Custom Scientific Software High Performance Computing Resources Chemical Reaction Modeling Computational Fluid Dynamics (CFD) of Reactive Flows DSB Scientific's computational chemistry services are specifically designed for small firms that do not have full-time computational chemistry research staffs. The benefits of having DSB Scientific consultants conduct projects generally exceed the cost of hiring full-time in-house research and development staff or buying/maintaining your own computational chemistry hardware. DSB consultants can provide computational chemistry solutions to many problems encountered by chemists: Organic Synthesis Reaction Optimization (thermodynamic and kinetic control) Spectroscopic Data (ir, uv-vis, nmr)

104. ScienceDirect - Journal Of Molecular Graphics And Modelling - List Of Issues Publishes original research on the development and application of molecular modelling in the study of molecular structure, function, interactions and design, including computational chemistry, protein and polymer engineering, pharmaceutical design, structural biology and materials design. http://www.sciencedirect.com/science/journal/10933263

Register or Login: Password: Athens/Institution Login Quick Search: within This Journal All Journals All Full-text Sources Journal of Molecular Graphics and Modelling Bookmark this page as: http://www.sciencedirect.com/science/journal/10933263 Formerly known as Journal of Molecular Graphics Articles in Press Volume 23 Volume 23, Issue 6 , Pages 465-539 (June 2005) Volume 23, Issue 5 , Pages 389-464 (April 2005) Volume 23, Issue 4 , Pages 297-388 (January 2005) Volume 23, Issue 3 , Pages 211-295 (December 2004) Volume 23, Issue 2 , Pages 111-209 (October 2004) Volume 23, Issue 1 , Pages 1-110 (September 2004) Volume 22 Volume 21 Volume 20 Volume 19 ... Volume 15 Alert me when new Journal Issues are available Add this journal to My Favorite Journals More Publication Info Information for Authors Contact Us Elsevier B.V.

105. Department Of Chemistry Programs in the core areas of chemistry organic, inorganic, analytical, biological, and physical and graduate research in the interdisciplinary areas of life sciences; materials; polymers; surface chemistry; computational chemistry and nanofabrication and devices. Offers details of course and degree programs, seminars, news and faculty. http://www.chem.psu.edu/

106. SpringerLink - Publication Publishes articles on the theory and the application of computerbased methods in the analysis and design of molecules. This includes theoretical chemistry, computational chemistry, computer and molecular graphics, molecular modeling, protein engineering, drug design, expert systems, general structure-property relationships, molecular dynamics, and chemical database development and usage. http://www.kluweronline.com/issn/0920-654X

Articles Publications Publishers Home Publication Journal of Computer-Aided Molecular Design Publisher: Springer Science+Business Media B.V., Formerly Kluwer Academic Publishers B.V. ISSN: 0920-654X (Paper) 1573-4951 (Online) Subject: Biomedical and Life Sciences Issues in bold contain content you are entitled to view. Volume 19 Number 4 / 2005 / April 2005 Number 3 / March 2005 Number 2 / February 2005 Number 1 / January 2005 ... Request a sample Volume 18 Number 12 / December 2004 Number 11 / November 2004 Number 10 / October 2004 Numbers 7-9 / July 2004 ... Number 1 / January 2004 Volume 17 Number 12 / December 2003 Number 11 / November 2003 Number 10 / October 2003 Number 9 / September 2003 ... Number 1 / January 2003 Volume 16 Number 12 / December 2002 Number 11 / November 2002 Number 10 / October 2002 Numbers 8-9 / August 2002 ... Number 1 / January 2002 Volume 15 Number 12 / December 2001 Number 11 / November 2001 Number 10 / October 2001 Number 9 / September 2001 ... Number 1 / January 2001 Volume 14 Number 8 / November 2000 Number 7 / October 2000 Number 6 / August 2000 Number 5 / July 2000 ... Number 1 / January 2000 Volume 13 Number 6 / November 1999 Number 5 / September 1999 Number 4 / July 1999 Number 3 / May 1999 ... Number 1 / January 1999 Volume 12 Number 6 / November 1998 Number 5 / September 1998 Number 4 / July 1998 Number 3 / May 1998 ... Number 1 / January 1998 Volume 11 Number 6 / November 1997 Number 5 / September 1997 Number 4 / July 1997 Number 3 / May 1997 ... Number 1 / January 1997 First page

107. 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/

C C C C 5 - 2003 New and important information for attendees and presenters Click Here Daily program now availible in pdf format - click here 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): Students/Post-docs: $100 (early) - $130 (After June 1)

108. 2.8 Case Study Computational Chemistry 2.8.1 Chemistry Background. Computational techniques are being used In what is called ab initio quantum chemistry , computer programs are used to http://www-unix.mcs.anl.gov/dbpp/text/node22.html

Next: 2.9 Summary Up: 2 Designing Parallel Algorithms Previous: 2.7 Case Study: Floorplan Optimization 2.8 Case Study: Computational Chemistry 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. 2.8.1 Chemistry Background 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

109. 14th Conference On Current Trends In Computational Chemistry (CCTCC) covers all areas of computational chemistry as well as quantum chemistry. meeting is featuring a talk named after eminent computational chemists. http://cctcc.ccmsi.us/

HOME PROGRAM REGISTRATION ABSTRACTS ... ARCHIVE We are pleased to announce and to invite you to attend the 14 th Conference on Current Trends in Computational Chemistry ( CCTCC ). This symposium, organized by Jackson State University , covers all areas of computational chemistry as well as quantum chemistry. This year the 14 th CCTCC will be held at the Hilton Jackson Hotel , Jackson, Mississippi on November 4–5, 2005. A banquet is scheduled for the Saturday evening and a dinner and reception for Friday. The format consists of a series of (invited) plenary lectures and poster presentations on Friday and Saturday covering applications as well as theory. As suggested by Professor Pople, several years ago we inaugurated a new tradition for the second decade of our conferences. Starting with the 11 th CCTCC each meeting is featuring a talk named after eminent computational chemists. This year the third presentation in this series will be given by Dr. Michele Parrinello from the Swiss Federal Institute of Technology Zurich. The 14 th Conference will also feature another talk given in the ancillary Noble Lecture Series. The lectures in this series are presented in a relaxed, after-dinner atmosphere by the noble speakers and are devoted to noble scientific events and people. As such, it is an exceptional lecture to the conference and, contrary to the regular talks, might not necessarily report any Current findings.

110. CCC - The Center For Computational Chemistry Led by Prof. Henry F. Schaefer III. Develops theoretical and computational methods for describing and understanding the movement and function of electrons in molecules and applies them problems of broad chemical interest (University of Georgia, Athens). http://www.ccc.uga.edu/

@import url(http://hermes.ccqc.uga.edu/styles/plone.css?skin=); @import url(http://hermes.ccqc.uga.edu/styles/ploneCustom.css); Home Login About CCC CCC News Group Members Reference Materials ... CCC Subgroups Molecular Quantum Mechanics - Analytic Gradients and Beyond An International Conference in Honor of Professor Peter Pulay Date: 29 May 2007 to 3 June 2007 Location: Margaret Island, Budapest, Hungary Welcome to the CCC The website for the Center for Computational Chemistry, The University of Georgia, Athens, Georgia Welcome to the new CCC website! If you are an undergraduate student with an interest in physical chemistry, organic chemistry, physics and math, or computer programming, the CCC Summer Research Program has something that will suit your needs. Events Calendar (Next 7 Days) DNA Club: Research Prospectus Part Deux Dr. Robert Vergenz Date: 20 September 2005 Location: CCC Room 401 Time: 02:00 PM MP2-R12 Topics Andy Simmonett Date: 23 September 2005 Location: CCC Room 401 Time: 02:30 PM September 2005 S M T W T F S Contact The content and opinions expressed on this Web page do not necessarily reflect the views of nor are they endorsed by the University of Georgia or the University System of Georgia.

111. Michael Bukatin - Papers In Computational Chemistry My Papers in computational chemistry Biophysical Chemistry, 51 (1994) 167192. AA Rashin, MA Bukatin, J. Andzelm, AT Hagler. http://www.cs.brandeis.edu/~bukatin/chem.html

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

112. TACC-2004:::Theory And Applications Of Computational Chemistry, Gyeongju, Korea, http://www.postech.ac.kr/chem/tacc/

113. Computational Chemistry Links Some resources on computational chemistry. This page contains a few links to some computational chemistry resources that are available on the web. http://www.zyvex.com/nanotech/compChemLinks.html

Some resources on computational chemistry This page contains a few links to some computational chemistry resources that are available on the web. Reviews in Computational Chemistry by Lipkowitz and Boyd is an excellent series of books which does just that. Unlike most review series, it includes introductory and tutorial as well as more advanced material. The World-Wide Web Virtual Library: Chemistry is an excellent starting place to look for any chemistry related information. The Computational Chemistry Archive is more specifically focused on issues surrounding computational chemistry. Infochem has many links to Molecular Modelling Software Chemistry Software and Information Resources of the National HPCC QCPE (The Quantum Chemistry Program Exchange) provides a wide range of computational chemistry software, often free. NetSci's list of molecular modeling software and their computational chemistry page A list of chemistry resources on the internet is maintained at Rensselaer. NIH has a page on molecular modeling and has a guide to software. An online-text which discusses aspects of quantum mechanics, the

114. 2nd. EUROPEAN SCHOOL ON COMPUTATIONAL CHEMISTRY, REACTION AND MOLECULAR DYNAMICS http://www.qf.ub.es/2escrmd/

115. PhysicsWeb - Employment Centre - Job: Chair In Computational Chemistry PhysicsWeb, The web site for physicists, PhysicsWorld, Institute of Physics, Electronic Publishing, online products and services. http://physicsweb.org/jobs/jobdetail/6218

Advanced site search job seekers Latest jobs Search jobs Job alerts Add a CV/resume ... Update a CV/resume employers Recruitment advertising Latest CVs Search CVs CV alerts quick search Search by job title, organization name, description, keyword or location Jobs CVs Job details Chair in Computational Chemistry University of St Andrews North Street St Andrews United Kingdom Closing date: 30 Sep 2005 Job reference code: Salary: not specified Qualification: Not specified University of St Andrews School of Chemistry The Universities of St Andrews and Edinburgh have jointly established a new Research School of Chemistry. EaStCHEM is the premier Research School for Chemistry in Scotland and is generously funded by the Scottish Higher Education Funding Council, The Office of Science and Technology and the Universities. As part of a rolling programme of significant new appointments, EaStCHEM wishes to appoint a world-class scientist to a Chair of Computational Chemistry, to be based at the University of St Andrews. An outstanding individual, you will have an established international reputation for excellence and achievement in research.

116. Commodity Cluster Computing For Computational Chemistry In recent years computational chemistry, particularly in the area of electronic The growth in uptake of computational chemistry usage has been driven, http://dhpc.adelaide.edu.au/reports/073/html/dhpc-073.html

DHPC Technical Report DHPC-073 Commodity Cluster Computing for Computational Chemistry K.A. Hawick , D.A. Grove , P.D. Coddington M.A. Buntine Department of Computer Science, University of Adelaide, Adelaide, SA 5005, Australia Department of Chemistry, University of Adelaide, Adelaide, SA 5005, Australia khawick@cs.adelaide.edu.au, mark.buntine@adelaide.edu.au 21 January 2000 Keywords: Computational chemistry, Beowulf cluster, cluster computing, parallel computing, performance benchmarks Outline: Abstract 1. Introduction 2. Beowulf Clusters 3. System Requirements for Computational Chemistry ... References Abstract: 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.

117. Schlegel Group - Dept. Of Chemistry, Wayne State University, Detroit, MI, USA computational chemistry. http://chem.wayne.edu/schlegel/

Schlegel Group Department of Chemistry, Wayne State University Detroit, Michigan, USA, 48202-3489 Rooms 371, 379, Chemistry Bldg. Phone: Office (313) 577-2562, Student Office (313) 577-2546, Fax: (313) 577-8822 Group Research Overview Research Interests Collaborators and Facilities Publication List Related links ISI Web of Science Journals Gaussian Inc. Group Members H.B. Schlegel S.M. Smith J. Li B.H. Munk ... Wedding Photos Presentations ICMOVPE XII Lecture TACC 2004 Lecture Biocomputing Seminar Classes CHM 6440/7440 Computational Chemistry CHM 7410 Statistical Thermodynamics CHM 7430 Chemical Kinetics CHM 5440 Physical Chemistry II ... SCP 7100 Past Members J.M. Millam J.M. Wittbrodt M.D. Halls J.B. Cross ... H.P. Hratchian Send comments and inquires to the Webmaster

118. C&EN 970512 - Computational Chemistry Impact Core computational chemistry and information management software It didn t take computational chemistry software firms long to recognize the potential http://pubs.acs.org/hotartcl/cenear/970512/comp.html

May 12, 1997 COMPUTATIONAL CHEMISTRY IMPACT New developments in underlying software propel technology into activities spanning discovery cycle James H. Krieger From the ACS meeting Computational chemistry is growing up. No longer simply a rambunctious technology with promise, it is moving into the mainstream of the chemical enterprise. Meanwhile, a great deal of software development activity is being expended on the software firms' core computational chemistry programs. Indeed, new versions of many flagship software packages have just been released, and they and some entirely new programs are bringing new levels of capability, flexibility, speed, and accuracy to the application of the technology. On the business side, alliances in one form or another - both between software development companies and between those companies and their chemical and pharmaceutical industry customers - continue to grow. Such collaborations increasingly characterize the software development business. And what might be called consulting activities by the software firms have strongly taken root and are becoming more than an appendage to the software development part of the business, especially among the larger software companies. Michael J. Savage is president and chief executive officer of computational chemistry software developer Molecular Simulations Inc. (MSI), San Diego. As he puts it: "Computational chemistry is really becoming a tool that's a must-have tool rather than a nice-to-have tool."

119. Comp Chem Home computational chemistry. http://www.mta.ca/faculty/science/chem/compchem/index.html

People Research Facilities Publications ... Group News Computational Chemistry Hosting the Atlantic Theoretical Chemistry Symposium in August!! click here for more information Dr. Stacey Wetmore Email: swetmore@mta.ca Room 217 Barclay Building 63C York Street Sackville, NB E4L 1G8 Canada tel: (506) 364-2363 fax: (506) 364-2313 Chemistry Department Mount Allison University Maintained by S. Wetmore July 7, 2005

120. Elsevier.com - Theory And Applications Of Computational Chemistry It shows the enormous breadth of theoretical and computational chemistry today Role of computational chemistry in the Theory of Unimolecular Reaction http://www.elsevier.com/wps/product/cws_home/705280

Home Site map Regional Sites Advanced Product Search ... Theory and Applications of Computational Chemistry Book information Product description Audience Author information and services Ordering information Bibliographic and ordering information Conditions of sale Book related information Submit your book proposal Other books in same subject area About Elsevier Select your view THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY The First Forty Years To order this title, and for more information, go to http://books.elsevier.com/bookscat/links/details.asp?isbn=0444517197 Edited By Clifford Dykstra , Indiana University - Purdue University, Indianapolis, USA Gernot Frenking , Fachbereich Chemie, Philipps-Universitat Marburg, Germany Kwang Kim , Department of Chemistry, Pohang University of Science and Technology, Korea Gustavo Scuseria , Department of Chemistry, Rice University, Texas, USA Please click here to view paperback version Description Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.

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