«Chemistry»  : Computational


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«Chemistry»  : Computational Sites

Science Chemistry Computational
Science Chemistry Computational sites
Computational.Chemistry.sciencenter.work
Science Chemistry Computational
Science Chemistry Computational sites
Computational.Chemistry.science-sites.work
Chemical Aid
Periodic table , element information , glossary and tools.
www.chemicalaid.com/
Computational Chemistry and Organic Synthesis
A tutorial intended for experimental organic chemists , with emphasis on computational methods for locating and characterizing transition states.
www.cmbi.ru.nl/tutorials/cheminf/mopac/comp.html
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.
cccbdb.nist.gov/
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
www.ccl.net/chemistry/
Doubly Nudged Elastic Band Method
A framework for finding transition states based on the nudged elastic band method , balancing accuracy with efficiency.
www.trygub.com/DNEBtests/
MathMol
Provides students , teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software , 3D libraries and tutorials.
www.nyu.edu/pages/mathmol/
Molecular Docking Web
Protein-ligand Docking , structures , bioinformatics , computational chemistry , and drug design resources.
www.scripps.edu/mb/olson/people/gmm/
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.
www.ch.ic.ac.uk/local/organic/mod/

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