Agmon, Noam
Molecular reaction dynamics in condensed phases; simulations of biomolecules (Hebrew University, Jerusalem).
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.
Clark, Tim
Development and application of molecular orbital methods, particularly semiempirical methods and the VAMP program. (Erlangen University)
Department of Theoretical Chemistry, Vrije Universiteit Amsterdam
Density functional quantum chemistry, molecular response properties, and computational studies of chemisorption and catalysis.
Elber, Ron
Theoretical studies of biomolecular structure and dynamics (Hebrew University Jerusalem).
Gasteiger Group
Computer-representation of chemical structures and reactions. Simulation of chemical reactions and synthesis design. Calculation of fundamental physicochemical effects. Methods fo…
Jorgensen, William L.
Studies of organic reactions in solution and in enzymes using Monte Carlo and semiempirical QM/MM simulations. (Yale University)
Kosloff, Ronnie
Quantum molecular dynamics with a particular focus on coherent control and photochemistry in condensed phases (Hebrew University, Jerusalem).
Lester, Jr., William A.
Quantum Monte Carlo studies of the electronic structure of atoms and small molecules (University of California at Berkeley).
McCammon, J. Andrew
Simulations of biochemical reactions in solution, in proteins, and at membrane interfaces through statistical and quantum mechanics (University of California at San Diego).
Sherrill, C. David
Ab initio and density functional quantum chemistry (Georgia Institute of Technology).
Siepmann, J. Ilja
Monte Carlo simulations of condensed phases and molecular assemblies; studies of phase equilbria (University of Minnesota).
Theoretical Chemistry Group, University of Oslo
Ab initio quantum chemistry, molecular response properties, and explicitly correlated electronic wavefunctions.
Tidor, Bruce
Structure and properties of proteins, nucleic acids, and their complexes. Investigations probe the sources of stability and specificity that drive folding and binding events of mac…
Truhlar, Donald G.
Potential energy surfaces for chemical reaction dynamics; transition state theory with an emphasis on isotope effects and tunneling corrections.
van Gunsteren, Wilfred F.
Molecular dynamics simulations of biomolecular systems. (ETH Hönggerberg)
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