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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.
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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).
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. Includes descriptions of his group's research and software that his group has co-developed. (Rutgers University).
Development and application of molecular orbital methods, particularly semi-empirical methods and the VAMP program. (Erlangen University)
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)
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 including the development of the AMBER force field and methods for studying protein-ligand binding. Includes description of research and members of the group. (Michigan State University).
Computational chemistry.
Ab initio and density functional quantum chemistry (Georgia Institute of Technology).
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)
Computer modeling of the structure and dynamics of proteins and nucleic acids. Includes descriptions of his group's research and software that his group has co-developed. (Rutgers University).
Theoretical studies of biomolecules including the development of the AMBER force field and methods for studying protein-ligand binding. Includes description of research and members of the group. (Michigan State University).
Specializes in time dependent density functional theory and electronic structure theory developing the Turbomole quantum chemistry code.
Development and application of molecular orbital methods, particularly semi-empirical methods and the VAMP program. (Erlangen University)
Quantum Monte Carlo studies of the electronic structure of atoms and small molecules (University of California at Berkeley).
Molecular dynamics simulations of biomolecular systems. (ETH Hönggerberg)
Studies of organic reactions in solution and in enzymes using Monte Carlo and semiempirical QM/MM simulations. (Yale University)
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)
Potential energy surfaces for chemical reaction dynamics; transition state theory with an emphasis on isotope effects and tunneling corrections.
Ab initio and density functional quantum chemistry (Georgia Institute of Technology).
Simulations of biochemical reactions in solution, in proteins, and at membrane interfaces through statistical and quantum mechanics (University of California at San Diego).
Computational chemistry.
Condensed matter science, surface science and statistical mechanics of complex and disordered systems.
Ab initio quantum chemistry, molecular response properties, and explicitly correlated electronic wavefunctions.
Quantum mechanical methods to study organic reactions, organic catalysts, host-guest systems and reactive intermediates (University of California, Los Angeles).
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)
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).
Last update:
November 25, 2022 at 6:15:04 UTC
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