Geometry.Net - Chemistry: Computational Chemistry

41. Www.shodor.org/compchem/
Intro to CompChemIntroduction to computational chemistry. Table of Contents.
http://www.shodor.org/compchem/
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42. Computational Chemistry @ TCD
Moderatorship in. computational chemistry. A general description of computational chemistry and Physics and the courses is avilable here. Course details
http://www.tcd.ie/Chemistry/Computational/
Moderatorship in Computational Chemistry The Departments of Chemistry and Physics at Trinity College began teaching undergraduate degree courses in Computational Chemistry and Computational Physics in 1997. These are designed for people who wish to acquire a degree in Chemistry or Physics as well as to learn the skills which are necessary to work in scientific computing. These additional skills will benefit graduates greatly as they seek employment in industry or opportunities to study for a higher degree. The importance of the computing skills being taught in these courses has been recognised by the Irish Government and the course has won funding from the Higher Education Authority Advanced Skills Programme. This course is funded by the Irish government under the National Development Plan 2000-2006 and aided by the European Social Fund (ESF) under the 2000-2006 Community Support Framework (CSF)." A general description of Computational Chemistry and Physics and the courses is avilable here Course details : In the Freshman years , the Computatonal Chemistry and Computational Physics students are taught together.

43. PERFORMANCE Of VARIOUS COMPUTERS In COMPUTATIONAL CHEMISTRY
PERFORMANCE of VARIOUS COMPUTERS in computational chemistry. Martyn F. Guest, Computational 4. computational chemistry KERNELS. One of the crucial
http://www.dl.ac.uk/CFS/benchmarks/compchem.html
PERFORMANCE of VARIOUS COMPUTERS in COMPUTATIONAL CHEMISTRY
Martyn F. Guest,
Computational Science and Engineering Department,
CCLRC Daresbury Laboratory, Daresbury,
Warrington WA4 4AD, Cheshire, UK
June 2004 Contents
ABSTRACT 1. INTRODUCTION 2. The SPEC BENCHMARKS
2.1 SPEC CPU2000 Benchmarks ... Table 25. APPENDIX: Machine Configurations under Evaluation.
ABSTRACT
This report compares the performance of a number of different computer systems using a variety of software from the discipline of computational chemistry. The software includes matrix operations, a variety of chemistry kernels from quantum chemistry and molecular dynamics and a set of twelve quantum chemistry (QC) calculations and six molecular dynamics (MD) simulations. The QC calculations have been carried out using the GAMESS-UK electronic structure code, the MD calculations using the DL_POLY molecular dynamics program. The comparison involves approximately one hundred and fifty computers, ranging from vector supercomputers such as the NEC SX-5 to scientific workstations from HP/Compaq, IBM, Silicon Graphics and SUN, and both IA32- and IA64-CPUs from Intel and AMD.
1. INTRODUCTION

44. PERFORMANCE Of VARIOUS COMPUTERS In COMPUTATIONAL CHEMISTRY
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45. 2nd. EUROPEAN SCHOOL ON COMPUTATIONAL CHEMISTRY, REACTION AND MOLECULAR DYNAMICS
Translate this page
http://www.qf.ub.es/2escrmd/

46. 13th Conference On Current Trends In Computational Chemistry (CCTCC)
We are pleased to announce and to invite you to attend the 13 th Conference on Current Trends in computational chemistry (CCTCC).
http://cctcc.ccmsi.us/
We are pleased to announce and to invite you to attend the 13 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 13 th CCTCC will be held at the Jackson Hilton Hotel 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, two 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. Peter Pulay from the University of Arkansas. The 13 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. This year the talk will be delivered by Istvan Hargittai from Budapest University of Technology and Economics, Hungary. We are planning to publish extended abstracts (up to four pages each) of all invited talks and poster presentations. Original scientific contributions will be published in a special issue of the International Journal of Quantum Chemistry. Manuscripts for inclusion in the special issue should be submitted in triplicate upon arrival at the registration desk. Submitted papers will be subject to the journal's standard referee procedures.

47. Computational Chemistry
computational chemistry. ICONEDiT is a FORTRAN program package that performs extended-HÃ¼ckel molecular orbital and oscillator strength calculations on
http://dcbwww.unibe.ch/groups/calzaferri/neu/compchem.html
Computational Chemistry
ICON-EDiT
BICON-CEDiT
Introduction to Basic Terms of Band Structures
Marc Meyer, Stephan Glaus, Gion Calzaferri
J. Chem. Educ., Abstract
Zipped Mathcad Files (10.6 MB!)
Zipped Mathcad Files (0.7 MB)
Non-interactive PDF version
Link to article in J. Chem. Educ.
Verified MathCad programs and unverified MathCad programs used in the Calzaferri Group.

48. Computational Chemistry - Wikipedia, The Free Encyclopedia
computational chemistry. From Wikipedia, the free encyclopedia. It is also sometimes used to cover the areas of overlap between computer science and chemistry.
http://en.wikipedia.org/wiki/Computational_chemistry
Computational chemistry
From Wikipedia, the free encyclopedia.
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; computational studies can be used to explore the reaction mechanisms and explain observations on laboratory reactions.
There are several major areas within this topic:
The computational representation of atoms and molecules Approaches to storing and searching data on chemical entities ( Chemical database approaches to identifying patterns and relationships between chemical structures and their properties ( QSPR the theoretical elucidation of structure based on simulation of forces computational approaches to help in the efficient synthesis of compounds computational approaches to design molecules that interact in specific ways with other molecules, especially in

49. 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

50. 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/
Computational Chemistry
Please note: Support for this service has been stopped. Use http://www.chemie.de/ instead.
Subdirectories
References
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

52. COMPUTATIONAL CHEMISTRY: REVIEWS OF CURRENT TRENDS
8 computational chemistry REVIEWS OF CURRENT TRENDS edited by Jerzy Leszczynski (Jackson State University, USA) The gap between experimental objects and
http://www.wspc.com/books/chemistry/5429.html
Home Browse by Subject Bestsellers New Titles ... Browse all Subjects Search Keyword Author Concept ISBN Series New Titles Editor's Choice Bestsellers Book Series ... Computational Chemistry: Reviews of Current Trends - Vol. 8
COMPUTATIONAL CHEMISTRY: REVIEWS OF CURRENT TRENDS
edited by Jerzy Leszczynski (Jackson State University, USA)
The gap between experimental objects and models for calculations in chemistry is being bridged. The size of experimental nano-objects is decreasing, while reliable calculations are feasible for larger and larger molecular systems. The results of these calculations for isolated molecules are becoming more relevant for experiments. However, there are still significant challenges for computational methods. This series of books presents reviews of current advances in computational methodologies and applications. Chapter 1 of this volume provides an overview of the theoretical and numerical aspects in the development of the polarizable continuum model (PCM). Chapter 2 demonstrates a multiplicative scheme used to estimate the properties of two- and three-dimensional clusters from the properties of their one-dimensional components. Chapter 3 discusses the application of ab initio methods for a reliable evaluation of the characteristics of hydrogen-bonded and van der Waals complexes.

53. C&EN 970512 - Computational Chemistry Impact
May 12, 1997. Copyright Â© 1997 by the American Chemical Society. computational chemistry IMPACT. From the ACS meeting. computational chemistry is growing up.
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."

54. Master's Degree In Computational Chemistry - Index
Master s degree and Graduate Diploma in computational chemistry via the internet. Important Announcement. It is with some regret, that
http://www.smps.ntu.edu.au/msc/
Master's degree and Graduate Diploma in Computational Chemistry via the internet
Important Announcement.
It is with some regret, that we announce that the M Sc in Computational Chemistry and Graduate Diploma in Computational Chemistry will no longer be offered from any of the participating universities from 2002. No new students will be admitted into the course from the beginning of 2002. Existing students will be fully supported in completing the course. The prime reason is that two of the staff involved are approaching retirement and we want to ensure that all students in the program can complete their studies. To do this it was necessary to stop the student intake in the very near futurefrom the beginning of this year. We leave the rest of this site up for the benefit of existing students and for general interest. The Masters course involves work using the web at the student's home site, followed by a short research project. The Graduate Diploma course is identical with the exclusion of the research project. History and Staff Involved.

55. Humboldt-conference.chem.uni-sofia.bg/
CUC3 Home pageCambridge University Centre for computational chemistry (CUCÂ³). The Cambridge University Centre for computational chemistry groups
http://humboldt-conference.chem.uni-sofia.bg/

56. Introduction To Computational Chemistry
Introduction to computational chemistry. Many universities are now offering classes, which are an overview of various aspects of computational chemistry.
http://www.sci.muni.cz/~physics/CC/compchem.htm
Introduction to Computational Chemistry
David Young E-mail dyoung@asc.edu Division of University Computing
144 Parker Hall
Auburn University
Auburn, AL 36849
Table of Contents
Introduction Ab Initio Semiempirical Modeling the solid state ... Further information
Introduction
Recent years have seen an increase in the number of people doing theoretical chemistry. Many of these newcomers are part time theoreticians, who work on other aspects of chemistry as well. This increase has been facilitated by the development of computer software which is increasingly easy to use. It is now easy enough to do computational chemistry that you do not have to know what you are doing to do a computation. As a result, many people don't understand even the most basic description of how the calculation is done and are therefore sucessufully doing a lot of work which is, frankly, garbage. Many universities are now offering classes, which are an overview of various aspects of computational chemistry. Since we have had many people wanting to start doing computations before they have had even an introductory course, this document has been written as step one in understanding what computational chemistry is about. Note that this is not intended to teach the fundamentals of chemistry, quantum mechanics or mathematics, only most basic description of how chemical computations are done. The term

57. Computational Chemistry GRID Conference
computational chemistry GRID Conference University of Kentucky, Lexington October 16 17, 2001. Program. SURA and the University
http://www.sura.org/events/2001/compchem/chemistry.html
Computational Chemistry GRID Conference Welcome
News
Programs
Jefferson Lab ...
Contact
Computational Chemistry GRID Conference
University of Kentucky, Lexington
Program
SURA and the University of Kentucky, with support from the Army Research Laboratory, are co-sponsoring the Computational Chemistry GRID Conference in October. This conference is designed to build connections between the developments in computational chemistry and the user community, and to provide a "bridge" between various Internet protocols that are being used to share information. This is the first Internet conference to use technology to link Mbone and H.323 technologies into a single distributed environment. The conference, on the cutting edge of both science and Internet technology, will center on applications of quantum mechanics, molecular dynamics, solid state chemistry and biochemistry. Leaders of quantum mechanics and molecular simulations will be speaking at this conference, including Dr. Keiji Morokuma (Emory) and Dr.Steven Harvey (UAB). In addition, developers of some of the most widely used quantum codes will speak: Dr. M. Frisch, Gaussian, Inc., Dr. Theresa Windus of Pacific Northwest Laboratories (NWChem) and Dr. P. Bartlett of the University of Florida (ACES II). This conference will be held October 16th and 17th at the University of Kentucky in Lexington. Talks from invited speakers will address the applications of techniques to research problems and the use of various state-of-the-art packages. Both morning and afternoon sessions will be interactive, allowing remote attendees the opportunity to interact with the speakers via the Internet. Posters are welcome. Please submit 200-300 word abstract to Sue@sura.org. Presentations are scheduled for Tuesday, October 16th, 6:30pm during the reception.

58. Theoretical/Computational Chemistry Group

http://theochem.weizmann.ac.il/
It looks like your browser does not support frames. If you are using LYNX, move to the link labeled "NavigationBar" for a table of contents. Alternatively, go to the old index page

59. Albany Molecular Research: The Company: Departments: Medicinal Chemistry: Molecu
chemistry;. For more information about AMRI s computational chemistry and related services, please use the links in the table below.
http://www.albmolecular.com/company/departments/medchem/molmod/
AMRI's Computer-Aided Drug Discovery Group is capable of addressing a wide range of drug discovery problems at both the small molecule and macromolecular level. These include:
lead identification and refinement;
prediction of three-dimensional structures of therapeutic protein targets;
identification of binding sites, structure-based design, diversity analysis, and virtual screening.
Current discovery applications include database mining and virtual screening projects and, in particular, the identification of synthetic compounds with activity similar to hits obtained from screening.
Cheminformatics
Computational methods have been developed to capture similarities of molecules, regardless of their chemical source. These concepts are applied to search databases for molecules with biological activity similar to query compounds. Furthermore, compound partitioning techniques have successfully been used to explore "active neighborhoods" of hits obtained from screening. A major focal point is the development and application of molecular similarity concepts to identify synthetically accessible mimics of specifically active natural molecules.
Computational docking techniques are employed to screen compound collections on binding sites and explore binding characteristics of hits. The information is then used, for example, to guide "hit to lead" chemistry programs. Virtual screening projects of databases consisting of a total of several hundred thousand molecules are carried out using three-dimensional structures of targets, if available, and/or hits from screening as templates. Binary QSAR methodology is applied to develop predictive models for lead identification on the basis of screening data sets.

60. CompChemCtr
Net Laboratory for computational chemistry. MC Escher. Webcobs. The following Software is available to the participants of the NetLab
http://qcc.ru/~netlab/
Net Laboratory for Computational Chemistry
M. C. Escher. Webcobs The following Software is available to the participants of the NetLab community through the Web-interface:
ECF - clone of the methods for electronic structure and lower excitations of transition metal complexes. BF - a new non Hartree-Fock based semiempirical method with N-scaling. MOLCRYST - a package for calculating structure, thermodynamics, and phonon spectra of molecular crystals with use of atom-atomic scheme. MMPC - our in house molecular mechanics with orientation towards metal complexes. ECFMM - a hybride Molecular Mechanics - Effective Crystal Field program for transition metal complexes. GAMESS-US - ab-initio package for calculating molecular electronic structure and potential energy surfaces. MOPAC-6 - semi-empirical package for molecular electronic structure and potential energy surface calculations. Applies largely to simple organic molecules.
Coming soon are:
DeFT COSMOS programming language for manipulating molecular objects.
If you are interested in joining us in the NetLab community and using the above software click here
If you do not feel yourself ready to make calculations, but have a need in making some numerical estimates on your pet molecule, leave a note to the

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