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Sponsored Links:
Computational Chemistry Group, U.S. National Institute of Standards and Technology (NIST) (Popularity:  )
http://www.nist.gov/compchem/
Ab initio quantum chemistry and computational thermochemistry.
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Theoretical Chemistry Group, University of Oslo (Popularity: )
http://www.chem.uio.no/06_teore/
Ab initio quantum chemistry, molecular response properties, and explicitly correlated electronic wavefunctions.
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Theoretical Chemistry Division, Royal Institute of Technology (KTH), Sweden (Popularity: )
http://www.theochem.kth.se/
Ab initio quantum chemistry, molecular response properties, and nonlinear optical properties.
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Baik Group (Popularity: )
http://mypage.iu.edu/~mbaik/home.htm
Computational chemistry and molecular modeling.
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Drug Design Laboratory, Milan University (Popularity: )
http://users.unimi.it/~ddl/
Molecular modeling resources, software and projects. Home of the programs Vega and BioDock.
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Cambridge Centre for Computational Chemistry (Popularity: )
http://www-theor.ch.cam.ac.uk/
Condensed matter science, surface science and statistical mechanics of complex and disordered systems.
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Schlegel Group (Popularity: )
http://chem.wayne.edu/schlegel/
Computational chemistry.
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Cramer, Christopher J. (Popularity: )
http://pollux.chem.umn.edu/~cramer/
Ab initio and density functional quantum chemistry with a particular focus on biomolecules, solvation phenomena, and atomic partial charges.
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Sherrill, C. David (Popularity: )
http://vergil.chemistry.gatech.edu/
Ab initio and density functional quantum chemistry (Georgia Institute of Technology).
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Jorgensen, William L. (Popularity: )
http://zarbi.chem.yale.edu/
Studies of organic reactions in solution and in enzymes using Monte Carlo and semiempirical QM/MM simulations. (Yale University)
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First Principles Research (Popularity: )
http://www.firstprinciples.com/
Ab initio quantum chemistry and computational studies of superconductors.
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Carter, Emily A. (Popularity: )
http://www.chem.ucla.edu/carter/
Ab initio quantum chemistry and ab initio molecular dynamics, with an emphasis on condensed phases (UCLA).
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Nano-bio Spectroscopy Group (Popularity: )
http://nano-bio.ehu.es
Density functional theory: DFT and TDDFT, nanotubes, clusters, biological molecules (photoreceptors), electronic structure calculation, molecular dynamics, phonons and Raman spectra as well as transport in molecular devices.
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Gao, Jiali (Popularity: )
http://vesta.chem.umn.edu/
Structure and dynamics of organic molecules and biomolecules in solution; hybrid quantum mechanics + molecular mechanics methods.
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Truhlar, Donald G. (Popularity: )
http://comp.chem.umn.edu/truhlar/
Potential energy surfaces for chemical reaction dynamics; transition state theory with an emphasis on isotope effects and tunneling corrections.
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Case, David A. (Popularity: )
http://www.scripps.edu/mb/case/
Computer modeling of the structure and dynamics of proteins and nucleic acids. (Scripps Research Institute).
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Jurs, Peters C. (Popularity: )
http://research.chem.psu.edu/pcjgroup/
Computer-assisted methods for investigating relationships linking molecular structures of organic compounds with their physicochemical properties or biological activities. (Penn State University)
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McCammon, J. Andrew (Popularity: )
http://mccammon.ucsd.edu/
Simulations of biochemical reactions in solution, in proteins, and at membrane interfaces through statistical and quantum mechanics (University of California at San Diego).
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NIH Center for Molecular Modeling (Popularity: )
http://cmm.cit.nih.gov/modeling/
Supplier of molecular modeling resources and expertise to the NIH research community. Development and application of theoretical and computational methodologies, from ab initio calculations of small organic molecules to molecular ...
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Buch, Victoria (Popularity: )
http://www.fh.huji.ac.il/~viki/
Quantum mechanics of highly anharmonic, weakly bound systems; theoretical studies of adsorbates on ice surfaces (Hebrew University, Jerusalem).
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