Computational
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- Computational Chemistry Comparison and Benchmark Database
- NIST database of small molecules with well established heat of formation, including results from many computational methods, including semiempirical and ab initio with various basis sets.
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- Computational Chemistry List
- A resource for computational chemists. Discussions on chemistry software, data, conferences, jobs, quantum chemistry, molecular mechanics, molecular dynamics, QSAR, molecular graphics, molecular modeling, and associated archives
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- Doubly Nudged Elastic Band Method
- A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency.
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- Molecular Modeling for Organic Chemistry
- Summary of lecture course which aims to introduce the hierarchy of computational modeling methods used in Organic Chemistry. Links to background and supplemental information.
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- Linear Scaling Electronic Structure Methods
- Lecture notes from a 2002 conference sponsored by the Institute for Pure and Applied Mathematics at the University of California, Los Angeles.
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- Simplified Introduction to Ab Initio Basis Sets. Terms and Notation
- An article by Jan K. Labanowski.
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- Molecular Dynamics
- Focuses on parallel molecular dynamics: algorithms, benchmark timings, codes and simulation results. Includes several article references.
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- The Fritz Haber Center for Molecular Research
- The primary objectives of the center are to support research in molecular dynamics and encourage cooperation between German and Israeli scientists. The center supports theoretical researches in all branches of chemical physics and biophysics.
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- The MD Group
- The MD Group is concerned with molecular and mesoscopic dynamics simulation studies of complex biomolecular systems such as biopolymers and lipid aggregates.
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- Center for Molecular Modeling
- Part of the Division of Computational Bioscience (DCB/CIT) of the National Institutes of Health. Research involves the development and application of theoretical and computational methodologies.
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- AIChE Computational Molecular Science and Engineering Forum
- A unit of the American Institute of Chemical Engineers. Includes a listing of academic researchers and information on conferences sponsored or co-sponsored by the forum.
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- EPSRC National Service for Computational Chemistry Software
- Provides software, specialist consultation, computing resources, and software training to support UK academics. Directions, staff, news, and publications.
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- Schrödinger, LLC.
- Producer of molecular mechanics packages for drug and biomolecular interactions .
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- Computational Chemistry Journals
- A list of journals known to publish articles about computational chemistry, even when the main focus of the journal is not computational chemistry.
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- Journal of Computer Aided Chemistry
- Published by the Division of Chemical Information and Computer Science, The Chemical Society of Japan.
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- Journal of Computer-Aided Molecular Design
- Publishes articles on the theory and the application of computer-based 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.
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- Pyykkö, Pekka
- Ab initio quantum chemistry with a particular focus on relativistic calculations; nuclear quadrupole moments.
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