Research Groups
Agmon, Noam
Molecular reaction dynamics in condensed phases; simulations of biomolecules (Hebrew University, Jerusalem).
Allinger, Norman
Molecular mechanics, particularly the MM2, MM3, and MM4 force fields. (University of Georgia)
Ben-Shaul, Avinoam
Theoretical studies of biomolecules (The Hebrew University of Jerusalem).
Breneman, Curt M.
Automated design and discovery of novel pharmaceuticals using semi-supervised learning in large molecular databases. Ab initio methods, data mining, and QSAR. (Rensselaer Polytechn…
Buch, Victoria
Quantum mechanics of highly anharmonic, weakly bound systems; theoretical studies of adsorbates on ice surfaces (Hebrew University, Jerusalem).
Cambridge Centre for Computational Chemistry
Condensed matter science, surface science and statistical mechanics of complex and disordered systems.
Case, David A.
Computer modeling of the structure and dynamics of proteins and nucleic acids. (Scripps Research Institute).
CCC - The Center for Computational Chemistry
Led by Prof. Henry F. Schaefer III. Develops theoretical and computational methods for describing and understanding the movement and function of electrons in molecules and applies …
Center for Superfunctional Materials
Design of novel functional molecular and nano systems based on principles of quantum chemistry (Pohang University of Science and Technology, Korea).
Clark, Tim
Development and application of molecular orbital methods, particularly semiempirical methods and the VAMP program. (Erlangen University)
Computational Chemistry Group, U.S. National Institute of Standards and Technology (NIST)
Ab initio quantum chemistry and computational thermochemistry.
Cramer, Christopher J.
Ab initio and density functional quantum chemistry with a particular focus on biomolecules, solvation phenomena, and atomic partial charges.
Department of Theoretical Chemistry, Vrije Universiteit Amsterdam
Density functional quantum chemistry, molecular response properties, and computational studies of chemisorption and catalysis.
Drug Design Laboratory, Milan University
Molecular modeling resources, software and projects. Home of the programs Vega and BioDock.
Elber, Ron
Theoretical studies of biomolecular structure and dynamics (Hebrew University Jerusalem).
First Principles Research
Ab initio quantum chemistry and computational studies of superconductors.
Gao, Jiali
Structure and dynamics of organic molecules and biomolecules in solution; hybrid quantum mechanics + molecular mechanics methods.
Gasteiger Group
Computer-representation of chemical structures and reactions. Simulation of chemical reactions and synthesis design. Calculation of fundamental physicochemical effects. Methods fo…
Handy, Nicholas
Ab initio and density functional quantum chemistry with an emphasis on development of new density functionals (Cambridge University).
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