Web pages of research groups in computational chemistry. Groups with one principal investigator are listed under the name of the principal investigator; larger groups are listed under the name of the institution or department.
Molecular reaction dynamics in condensed phases; simulations of biomolecules (Hebrew University, Jerusalem).
Studies the connections between quantum computation and chemistry, theoretical studies of renewable energy materials, and method development for density functional theory and quantum Monte Carlo (Harvard University).
Theoretical studies of biomolecules (The Hebrew University of Jerusalem).
Automated design and discovery of novel pharmaceuticals using semi-supervised learning in large molecular databases. Ab initio methods, data mining, and QSAR. (Rensselaer Polytechnic Institute)
Quantum mechanics of highly anharmonic, weakly bound systems; theoretical studies of adsorbates on ice surfaces (Hebrew University, Jerusalem).
Condensed matter science, surface science and statistical mechanics of complex and disordered systems.
Computer modeling of the structure and dynamics of proteins and nucleic acids. (Scripps Research Institute).
Development and application of molecular orbital methods, particularly semi-empirical methods and the VAMP program. (Erlangen University)
Density functional quantum chemistry, molecular response properties, and computational studies of chemisorption and catalysis.
Molecular modeling resources, software and projects. Home of the programs Vega and BioDock.
Theoretical studies of biomolecular structure and dynamics (Hebrew University Jerusalem).
Computer-representation of chemical structures and reactions. Simulation of chemical reactions and synthesis design. Calculation of fundamental physicochemical effects. Methods for the discovery and optimization of lead structures. Simulation and analysis of spectra. (University of Erlangen-Nürnberg)
Quantum mechanical methods to study organic reactions, organic catalysts, host-guest systems and reactive intermediates (University of California, Los Angeles).
Studies of organic reactions in solution and in enzymes using Monte Carlo and semiempirical QM/MM simulations. (Yale University)
Computer-assisted methods for investigating relationships linking molecular structures of organic compounds with their physicochemical properties or biological activities. (Penn State University)
Quantum molecular dynamics with a particular focus on coherent control and photochemistry in condensed phases (Hebrew University, Jerusalem).
Quantum Monte Carlo studies of the electronic structure of atoms and small molecules (University of California at Berkeley).
Simulations of biochemical reactions in solution, in proteins, and at membrane interfaces through statistical and quantum mechanics (University of California at San Diego).
Theoretical studies of biomolecules. The Merz group is a member of the AMBER development team (University of Florida).
Research in computational electronic structure theory, particularly the quantum Monte Carlo method (University of Cambridge, UK).
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 mechanics simulations of macromolecular systems.
Ab initio and density functional quantum chemistry (Georgia Institute of Technology).
Ab initio quantum chemistry, molecular response properties, and nonlinear optical properties.
Ab initio quantum chemistry, molecular response properties, and explicitly correlated electronic wavefunctions.
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 macromolecules. (Massachusetts Institute of Technology)
Potential energy surfaces for chemical reaction dynamics; transition state theory with an emphasis on isotope effects and tunneling corrections.
Specializes in time dependent density functional theory and electronic structure theory developing the Turbomole quantum chemistry code.
Molecular dynamics simulations of biomolecular systems. (ETH Hönggerberg)
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