21. Journal Of Theoretical And Computational Chemistry (JTCC) The Journal of Theoretical and computational chemistry (JTCC) is an international interdisciplinary journal, aimed at providing comprehensive coverage on the http://www.worldscinet.com/jtcc/jtcc.shtml

What's New New Journals Browse Journals Search ... Chemistry Journal of Theoretical and Computational Chemistry (JTCC) The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal, aimed at providing comprehensive coverage on the latest developments of research in the ever-expanding area of theoretical and computational chemistry and their applications to broad scientific fields spanning physics, chemistry, biology, materials, and so on. More What's New Feature Articles (Free Online Sample Issue) Volume 2 · Number 4 (December 2003) Foreword to the Special Issue on Iterative Methods and Applications to Chemical Problems A. Vervoort and B. V. d. Steen Research Articles Combining Multigrid and Wavelet Ideas to Construct More Efficient Multiscale Algorithms Stefan Goedecker and Claire Chauvin On Harmonic Inversion of Cross-Correlation Functions by the Filter Diagonalization Method Vladimir A. Mandelshtam Exact and Constrained Kinetic Energy Operators in Polyspherical Coordinates Fabien Gatti and Christophe Iung Lanczos Algorithms and Cross Correlation Functions C if (E) Hans O. Karlsson

22. Encyclopedia Of Computational Chemistry - John Wiley & Sons, Ltd. Wiley is pleased to announce the Encyclopedia of computational chemistry, an outstanding achievement in scientific publishing comprising over 1200 articles http://www.wiley.com/legacy/wileychi/ecc/

Setting the standards in Computational Chemistry Click graphic to discover more

23. Www.mrw.interscience.wiley.com/ecc/ computational chemistryIf you do not see a shockwave movie below, then you need one or two of the following RETURN. RETURN. http://www.mrw.interscience.wiley.com/ecc/

@import "http://www3.interscience.wiley.com/css/wis.standards.css";

24. 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

Paul J. Schupf Computational Chemistry Laboratory 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.

25. A History Of Computational Chemistry A History of computational chemistry. Allen B. Richon. Molecular Solutions, Inc. 2. Software Hardware. 3. computational chemistry Companies. 4. Summary. 1926, http://www.netsci.org/Science/Compchem/feature17a.html

A History of Computational Chemistry Allen B. Richon Molecular Solutions, Inc. 1116 Miller Mountain Road Saluda, NC 28773-8677 E-mail:abrichon@molsol.com http://www.netsci.org/Science/Compchem/feature17a.html Originally Published October, 1996 Updated as New Information is Received Introduction W hile there were several papers detailing the use of computers in chemistry during the 1960s and 1970s, the first companies organized to address the new areas of chemical databases and molecular modeling were Molecular Design, Ltd. (1978) and Tripos Associates, Inc. (1979) respectively. As the chart below demonstrates, the market grew and evolved continuously since this period and currently is comprised of approximately 20 companies ( A horizontal scrolling history and a vertical scrolling history also are available). There have been several individuals who have contributed to this history and who have corrected some of my mistakes. The author especially wishes to acknowledge Bruce Gelin and Phil Westmoreland for their contributions. If you have logos for any of the companies listed, especially those that were used in the company's early history, I would appreciate hearing from you! 1. Publications

26. The UK Computational Chemistry Working Party This site requires the use of frames. http://www.ccwp.ac.uk/

This site requires the use of frames.

27. EMC2 - School Of Chemistry - University Of Nottingham Exploring Modern computational chemistry, 31st July 2nd August, 2002. Organised in association with the Royal Society of Chemistry http://www.nottingham.ac.uk/chemistry/emc2/

School of Chemistry Exploring Modern Computational Chemistry, 31st July - 2nd August, 2002 Organised in association with the Royal Society of Chemistry Theoretical Chemistry Group and the S tatistical Mechanics and Thermodynamics Group Financial support from the Angela and Tony Fish Bequest and the Molecular Graphics and Modelling Society is gratefully acknowledged. Scientific Programme On-line registration form Organising Committee Printable version of the Programme and Information for Delegates ... Sponsors Official Satellite Meeting of the 6th World Congress of Theoretically Oriented Chemists (WATOC) 4th - 9th August, 2002

28. Research Grouping - Theoretical/Computational Chemistry - School Of Chemistry - Theoretical/computational chemistry. Jonathan Hirst s group focuses on the application of computational chemistry to biological problems. http://www.nottingham.ac.uk/chemistry/research/theorycomp.html

Research Groupings: Introduction Biological and Biomolecular Chemistry Contemporary Organic Synthesis Co-ordination, Organometallic and Supramolecular Chemistry and Catalysis ... Theoretical/Computational Chemistry Research Grouping 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.

29. Computational, Theoretical And Quantum Chemistry Resources Mathematical Challenges from Theoretical/computational chemistry. Journal of computational chemistry. Journal of Mathematical Chemistry. http://home.nas.net/~dbc/cic_hamilton/theor.html

Agricultural Chemistry Analytical Chemistry Biochemistry Chemical Education ... Thermochemistry July 2-8,1998: International Euroconference in Quantum Physics Montpellier, France September 2-5, 1998: 1998 Conferences on Computational Physics Granada, Spain Mathematical Challenges from Theoretical/Computational Chemistry Electronic Journal of Theoretical Chemistry Structure and Interactions The International Journal of Quantum Chemistry Journal of Computational Chemistry ... Applied Quantum and Theoretical Chemistry Group Uppsala Universitet Case Group The Scripps Research Institute UK Collaborative Computational Project 6 Center for Computational Quantum Chemistry University of Georgia Computational Solid State Chemistry Group Bath University Computational Solid-State Chemistry Group University of Bristol Doren Group University of Delaware Findenegg Research Group Paul J. Schupf Computational Chemistry Laboratory Colby College Theoretical Chemical Physics, Dynamics Research School of Chemistry Australian National University Theoretical Chemistry Group Theoretical Chemistry Group Debye Institute Theoretical Chemistry Group Kent State University Theoretical Chemistry Group Northwestern University Theoretical Chemistry Laboratory Theoretical Chemistry and Molecular Physics Los Alamos National Laboratory Theoretical Chemistry Research The University of Edinburgh Theoretical Chemistry University of Bergen Theoretical and Computational Chemistry Centre Dalhousie University Theoretical Organic Chemistry University of Bath Theoretical Organic Chemistry, Computational Quantum Chemistry

30. WORKING PARTY ON COMPUTATIONAL CHEMISTRY Working Party on computational chemistry. of the Federation of European Chemical Societies. Calendar of Events. Directory of European Computational Chemists. http://www.phy.bme.hu/chem/wpcc/

Working Party on Computational Chemistry of the Federation of European Chemical Societies A FECS - Working Party remailer homepage is also available here. Introduction Organisation News and Views ... Advertisements Editor: Prof. Fernando M.S. Silva Fernandes (Portugal) Technical Editor: (Hungary)

31. CompuChem Software Chemie Translate this page Software Chemie - Chemical Education Software - Lehrsoftware - Structure Drawing - Formeleditoren - Molecular Design - computational chemistry. http://www.compuchem.com/

Software for Chemistry and Chemical Education - Structure Drawing - Molecular Design - Computational Chemistry CompuChem International English Versions Distribution Worldwide Germany CompuChem Deutschland Neue Software e-Chembook Organik II in 2004 Lehre Multimedia Chemie Multimedia Biochemie Strukturformeleditoren ... Support e-mail und Kontakt Site Map Fax USA: Fax Germany: Multimedia Chemie Lehrsoftware UltraMol ... Molecular Design GlassyChemistry Deutsche Version English Version Multimedia Biochemie ... Chemistry

32. NIST Computational Chemistry Group NIST computational chemistry Group. Anne M. Chaka, Leader Physical Series (1998) computational chemistry Group technical staff. Thomas A. Allison http://www.nist.gov/compchem/

var ol_width=25; NIST Computational Chemistry Group Anne M. Chaka, Leader Physical and Chemical Properties Division, 838.06 National Institute of Standards and Technology Mail Stop 8380 Gaithersburg, MD 20899-8380 Phone Fax Email: anne.chaka -at- nist.gov People Postdoctoral Opportunities (February 1 application deadline) About the Group Software/databases: NIST Computational Chemistry Comparison and Benchmark Database ( CCCBDB NIST SickList Database for quantum chemistry PC/Windows program for computing vibrational levels for non-harmonic potentials ( Perl script to compute ideal-gas thermodynamic functions (now available as on-line cgi Spectra of Diatomic Molecules by K. Huber and G. Herzberg (included in the NIST webbook Australian index of www sites (no connection with NIST) ( link Documents relating to quantum chemistry: Tutorial on quantum chemistry, by M. S. Gordon Vision 2020 " roadmap for computational chemistry (1999) Computational Thermochemistry: Prediction and Estimation of Molecular Thermodynamics , edited by K. K. Irikura and D. J. Frurip (

33. Computational Chemistry And Modelling, School Of Chemistry, The University Of Re university home page computational chemistry and Modelling. Computer modelling of inorganic materials Current interests are molecular http://www.chem.rdg.ac.uk/dept/research/mmrg.html

Computational Chemistry and Modelling Computer modelling of inorganic materials :- Current interests are molecular graphics and computational studies of oxides, sulphides, and complexes; binding of molecules at defect surface sites in relation to catalysis; the interaction of metal complexes with carbon surfaces; crystallisation of biominerals; molecular similarity and receptor-site binding of biological molecules. Physical chemistry :- Modelling of a variety of physical properties of chemical systems is of interest. Various techniques are employed including molecular mechanics, molecular dynamics, Monte Carlo methods and quantum mechanics, using a variety of computer hardware. Meetings/Seminars Academic Staff Professor Mike Drew Dr. Philip Mitchell Email m.g.b.drew@rdg.ac.uk p.c.h.mitchell@rdg.ac.uk Admissions Contact Us ... The University

34. Periodic Table Of Computational Chemistry Translate this page Periodic table, showing which computational chemistry methods have parameters available for modeling each element. Periodic Table of Parameters. http://www.chamotlabs.com/Freebies/Table/parameters-table.html

Periodic Table of Parameters This Periodic Table of the Elements serves as a guide to summarize which Force Fields ( FF ), Semiempirical Parameterizations ( Semi ), and ab initio Basis Sets ( Basis ) have been developed and are documented and available for modeling each element. Group 8 Alkali Metals Noble Gases H FF Semi Basis Alkaline Earth Metals Main Group He FF Basis Li FF Semi Basis Be FF Semi Basis B FF Semi Basis C FF Semi Basis N FF Semi Basis O FF Semi Basis F FF Semi Basis Ne FF Basis Na FF Semi Basis Mg FF Semi Basis Early Transition Metals Late Transition Elements Al FF Semi Basis Si FF Semi Basis P FF Semi Basis S FF Semi Basis Cl FF Semi Basis Ar FF Basis K FF Semi Basis Ca FF Semi Basis Sc FF Semi Basis Ti FF Semi Basis V FF Semi Basis Cr FF Semi Basis Mn FF Semi Basis Fe FF Semi Basis Co FF Semi Basis Ni FF Semi Basis Cu FF Semi Basis Zn FF Semi Basis Ga FF Semi Basis Ge FF Semi Basis As FF Semi Basis Se FF Semi Basis Br FF Semi Basis Kr FF Basis Rb FF Basis Sr FF Basis Y FF Semi Basis Zr FF Semi Basis Nb FF Semi Basis Mo FF Semi Basis Tc FF Semi Basis Ru FF Semi Basis Rh FF Semi Basis Pd FF Semi Basis Ag FF Semi Basis Cd FF Semi Basis In FF Semi Basis Sn FF Semi Basis Sb FF Semi Basis Te FF Semi Basis I FF Semi Basis Xe FF Basis Cs FF Basis Ba FF Basis Hf FF Semi Basis Ta FF Semi Basis W FF Semi Basis Re FF Basis Os FF Basis Ir FF Basis Pt FF Basis Au FF Basis Hg FF Semi Basis Tl FF Semi Basis Pb FF Semi Basis Bi FF Semi Basis Po FF Basis At FF Basis Rn Basis Fr Basis Ra Basis Rf Ha Sg Ns Hs Mt Noble Metals Lanthanide Series La FF Basis Ce Basis Pr Basis Nd FF Basis Pm Basis Sm Basis Eu FF Basis Gd FF Semi Basis Tb FF Basis Dy Basis Ho FF Basis Er Basis Tm Basis Yb FF Basis Lu FF Basis Actinide Series Ac Basis Th Basis Pa Basis U Basis Np Basis Pu FF Basis Am Cm Bk Cf Es Fm Md No Lr Return Backup level to Modeling Reference Page Link to

35. AIChE Computational Molecular Science And Engineering Forum (CoMSEF) Read about the Topical Conference on Applying Molecular Simulations and computational chemistry 2001 Annual AIChE Meeting, Reno NV. http://www.comsef.aiche.org/

CoMSEF Computational Molecular Science and Engineering Forum Prepare now for the 2004 AIChE Annual Meeting in Austin! Participate in the Second Industrial Fluid Properties Simulation Challenge Scope : CoMSEF is a forum for the combined community of engineers and scientists who are developing and applying molecularly based theories, modeling, and simulation. Its scope of technical interests includes chemical, biological, and materials processes and products. A key feature is joining molecularly based modeling with the other computational methodologies that are used in the chemical engineering sciences for research, development, operations, and education. Objectives: Provide a forum for communication and networking among those with an interest in the computational molecular sciences and engineering. Coordinate, sponsor, co-sponsor, and advertise relevant programming, including cross-cutting and special-initiative technical sessions and conferences. Promote interchange of ideas, concepts, know-how, and experiences in the computational molecular sciences and engineering, including their connections with experiment. Encourage educators at all levels, particularly in chemical engineering, to integrate concepts of computational molecular sciences and engineering.

36. 2004 GRC On Computational Chemistry computational chemistry July 49, 2004 Holderness School Plymouth, NH. computational chemistry is the study of molecular systems by computational techniques. http://www.grc.uri.edu/programs/2004/compchem.htm

Computational Chemistry July 4-9, 2004 Holderness School Plymouth, NH Chair: William C Swope Vice Chair: Wilfred F Van Gunsteren Computational chemistry is the study of molecular systems by computational techniques. These techniques include quantum chemistry, molecular dynamics and Monte Carlo, combinations of them, and, more recently, data mining and informatics. The field of computational chemistry has had extensive impact in the areas of drug design, materials science, environmental chemistry and chemical engineering. This meeting is for leaders in the field of computational chemistry algorithm development and those engaged in its application to important scientific and technological problems. The development of new and efficient algorithms that enable us to address larger and more diverse types of materials and phenomena, together with the greater availability of low cost computing, have caused a large increase in the use of computational chemistry techniques in areas such as computational biology and nanotechnology. The 2004 conference will not only continue its traditional emphasis (applications of computational chemistry to biological phenomena), it will also expand its scope to include topics not previously addressed, such as those related to molecular bio-nanotechnology and environmental computational chemistry. A number a experimentalists have also been invited to challenge the theoretical chemistry community with new and interesting problems in technologically significant and fundable areas.

37. 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

Computational Chemistry Queen's College Oxford England July 2-7, 2000 Terry Stouch , Chair B. Brooks M. Zerner , Vice-Chairs APPLICATIONS: APPLY ONLINE Presentation of a Poster counts heavily in acceptance. Please include your poster abstract with your application. Postdocs and Grad Students are encouraged to apply - but will only be accepted if they present a Poster Please complete the "activities" section. SPONSORS: Hewlett Packard Chemical Computing Group MDL Information Systems, Inc. Sun Novartis Pharmaceutical Corporation Janssen Pharmaceuticals Boehringer Ingelheim Pharma Kg Tripos Molecular Simulations, Inc. Smithkline Beecham Pharmaceuticals Rohm and Haas Cray Inc. Silicon Graphics, Inc. Schering Plough Research Pharmacia and Upjohn Astra Zeneca Compaq Amgen Pfizer Genentech, Inc. Merck and Company, Inc. Glaxo Wellcome, Inc. Congenomics Moldyn, Inc. Schrodinger, Inc. Semichem, Inc. Parke-Davis Pharmaceuticals Dupont Pharmaceuticals Bristol-Myers Squibb 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)

38. Computational Chemistry In The 1950s computational chemistry in the 1950s. 15 Since then, the use of symbolic algebra in computational chemistry has been slow in coming. 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

39. What Is Computational Chemistry? What is computational chemistry? Or if you want to see what I think about it, jump to my description of computational chemistry. http://www.chem.yorku.ca/profs/renef/whatiscc.html

What is Computational Chemistry? Some time ago there was a discussion on the Computational Chemistry List (CCL) about "what exactly is computational chemistry ?". Let's see what the experts have to say about that. Or if you want to see what I think about it, jump to my description of computational chemistry. It all started with a seemingly simple question: what is the difference between "computational chemistry" and "molecular modeling"? Any hints on a proper definition ? Any historical reason for different uses of "molecular modelling" ? And, above all, one or two l ? Alexandre Hocquet Facultad de Ciencias Fisicas Universidad de Chile Blanco Encalada, 2008 Santiago Centro, CHILE And now some of the answers from the CC community. There is a series of essays by Richard Counts in early volumes of J. Comput.- Aided Mol. Design on the "Computational Perspective", including one "Where Can I Find a Computational Chemist?", 1991, 5 (3), 273-274. Illuminating, perhaps especially to those who have been doing "molecular modeling" since before the term "computational chemistry" was invented. . . ... I have resolved the issue in my own mind as follows. Computational chemistry would be the application of numerical calculations to the study of molecular structure.

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

Page 2     21-40 of 87    Back | 1  | 2  | 3  | 4  | 5  | Next 20