This page contains several documents relating to computational chemistry. Documents are ordered by the date when they were placed in the CCL archives. Note that CCL archives existed BEFORE the advent of WWW (initially as FTP and MAILSERV, then GOPHER was added as a retrieval mechanism). If you have useful material to contribute to this page, please share and upload it to CCL Archive using the CCL UPLOAD PAGE.

• 2014.03.06 Collection of Papers and Slides on liquid crystals, organometallic compounds, silanes, silicones, platinum catalysts, organophosphines, homogeneous, heterogeneous catalysts, insulating glass sealants and Grignard reagents by Prof. John H. MacMillan from Temple University.
   
  
• 2009.11.08 Slides for Computational Chemistry Lab kindly submitted by Taye Beyene at Addis Ababa University, School of Graduate Studies, Department of Chemistry. The slides are targetted at M.S. Program in Physical Chemistry.
   
  
• 2009.08.17 Manual for ZINDO circa 1996-7 kindly submitted by Serge Gorelski and Toomas Tamm. The documents overlap in some parts, but you cannot have too much documentation. Thank you guys for your needed submission.
   
  
• 2009.01.01 CCL Restricted Geometry Optimization -- JCPA Paper Discussion on the paper Restricted Geometry Optimization: A Different Way to Estimate Stabilization Energies for Aromatic Molecules of Various Types published in the Journal of Physical Chemistry A.
   
  
• 2008.01.10 Protonate 3D: Assignment of Macromolecular Protonation State and Geometry by Paul Labute, Chemical Computing Group.
  Protonate 3D is an application which assigns protonation states and geometries (taking titration into account) to macromolecular structures using an algorithm that solves the Unary Quadratic Optimization problem.
   
  
• 2008.01.10 Ligand Scaffold Replacement using MOE Pharmacophore Tools by Alain Deschênes and Elizabeth Sourial, Chemical Computing Group.
  We describe a scaffold replacement methodology based upon an extension of MOE's pharmacophore features. The special Link pharmacophore features can be used in conjunction with other features, SMARTS patterns and volume constraints.
   
  
• 2007.10.25 STERIMOL Documentation submitted by Dr. Steve Bowlus.
   
  
• 2007.02.12 Homology Modelling by Dr. Dimitrios P.Vlachakis. As short write-up on the principles of Homology Modelling.
   
  
• 2006.11.09 Vibrational Transition Moments and Dipole Derivatives -- A write-up by T. Daniel Crawford, Virginia Tech. Learn the theory behind oscillator strengths and integrated absorption intensities for vibrational (infrared) spectra.
   
  
• 2006.08.28 MMCC Results Newsletter: Literature survey for molecular modeling and computational chemistry.
   
  
• 2006.02.17 Dr. Sengen Sun's paper on "Mechanism of concerted cycloadditions" and PowerPoint Slides:Mechanism of Concerted Cycloadditions as a Philosophical Challenge in Chemistry.
   
  
• 2005.12.10 Unfinished paper on proton affinities (ca. 1994). Methodology description, experimental and computed results. PDF and LaTeX files.
   
  
• 2004.04.13 Which Linux to use in a research/educational envioronment?
   
  
• 2003.03.10 Computational Chemistry on 64 bit machines by Daniel Svozil
   
  
• 2001.01.03 Computational chemistry topics and visualization of ab initio results for water molecule courtesy of David Young Dave_Young-at-cytoclonal.com.
   
  
• 2000.11.30 Quick Reference Guide to Computational Chemistry Acronyms, Methods, Parameters, Accuracy, and Software by Ernie Chamot.
   
  
• 1999.04.11 Courseware -- An overview of the computational chemistry course at the University of Minnesota
   
  
• 1997.10.15 Overview of some aspects of molecular modeling
   
  
• 1997.03.29 High Performance Fortran -- A description of the High Performance Fortran standard
   
  
• 1996.12.04 Overview of Density Functional Theory as well as some notes on Density Functional Theory software. The LaTeX source and PostScript of the Overview is also available (Watch, it is getting outdated fast!!!).
   
  
• 1996.10.03 EHT Bibliography
   
  
• 1996.01.15 A Survey of CCL users in the summer of 1994.
   
  
• 1995.08.30 Cartesian to Internal -- Synopsis of one CCL discussion.
   
  
• 1994.03.31 Molecular Graphics Packages in March, 1994.
   
  
• 1992.10.07 Mopac 6 manual.
   
  
• 1992.04.27 ACS COMP News -- Old News from the COMP Division of the American Chemical Society
   
  
• 1992.02.03 Drug Designer's Guide -- A short overview of methods used in Computer-Aided Drug Design.
   
  
• 1991.12.12 Protein Data Bank -- Format of Protein Data Bank structure file and lists of available structures in the Protein Data Bank
   
  
• 1991.12.10 C vs. FORTRAN -- Transcript of a discussion from the Computational Chemistry Mailing List about the pros and cons of using C or FORTRAN for computational chemistry programs
   
  
• 1991.04.19 Basis Sets -- Overview of basis sets used in ab initio quantum calculations