- Alán Aspuru-Guzik
- Providing research on theories and applications about electronic structure.
- Allinger's Molecular Mechanics Research Lab
- Specializes in the study of molecular mechanics and forcefields.
- Angel Rubio
- Group engaging in study of condensed matter physics, nano-bio spectroscopy and biological molecules. Publishes theses and official publications.
- Cambridge University Centre for Computational Chemistry
- Organization covers topics on research, computational, theoretical and quantum chemistry.
- Case Group
- Develops and applies the dynamics and structures of biological chemistry in computer modeling.
- The Center for Computational Chemistry
- Undertaking theoretical and computational methods for application in broad chemical interests.
- Center for Molecular Modeling
- Supplies molecular modeling resources and expertise to the chemical science community.
- Central Spectroscopy Department - Molecular Modeling
- Focusing on studies related to carbohydrates. Offers online services with payment.
- Christopher J. Cramer
- Publishes one part of his book, which contains details on the author’s research on computational chemistry.
- Computer Chemistry University of Erlangen-Nuremberg
- Delivers lectures and seminars on colloquia and molecular architecture related to computational chemistry.
- Dimitris K. Agrafiotis,Ph.,D.
- Biography of Johnson’s and Johnson’s vice president for pharmaceutical research and development. Includes his publications on related scientific topics.
- Dr J.W Essex Research Group
- Applies drug design for the pharmaceutical industry by working on the molecular level.
- Drug Design Laboratory
- Offers projects, theses and molecular software tools for use in non-profit organizations.
- Gilson Laboratory
- Shows the theory application, computer models and related data about non-covalent binding and molecular recognition.
- Houk Research Group
- Conducting research on organic quantum mechanical methods and systems.
- Jiali Gao Group
- Carries out structural theoretical and computational studies and reactivity of biomacromolecules tested solutions.
- Jurs Research Group
- Using computer-assisted methods for studies on physicochemical properties, pharmaceutical activity, chemical and genetic toxicity.
- McCammon Group
- Simulating solvent properties of solutions, proteins and membranes.
- Merz Research Group
- Doing theoretical studies on biomolecules. Contains news updates and announcements.
- Mookie Baik
- Investigating in areas of reaction mechanisms and molecular electronic structures.
- National Institute of Standards and Technology Computational Chemistry Group
- Processes documents and workshops related to academic and industrial use of computational chemistry.
- Professor Avinoam Ben-Shaul
- Specializing in theoretical studies of biomolecules. Includes annual report and related sources.
- Professor Dr. Peter Schwerdtfeger
- Pursuing relativistic computations for quantum chemistry.
- Professor Noam Agmon
- Research group for the study of biomolecules and dynamics in condensed phases.
- Professor Ron Elber
- Probes and concludes studies relevant to chemical kinetics, thermodynamics and computational analysis through harnessing technology.
- Professor Ronnie Kosloff
- Constituting research on quantum molecular dynamics and molecular processes.
- Professor Victoria Buch
- Specializes in properties of ice and ice-absorbate systems, Quantum-mechanical and classical simulations of systems and spectra of condensed phases.
- Research Group of Walter Thiel
- Works on density functional and semiempirical methods.
- Royal Institute of Technology School of Biotechnology Theoretical Chemistry
- Active in photonic research for further application in the information technology sector.
- Schlegel Group
- Conducts lectures, laboratory work and analysis on science related topics.
- The Sherrill Group
- Addressing problems on quantum mechanical principles and electronic structure theory in related chemistry studies.
- The Siepmann Group
- Engaging in statistical studies on condensed phases, molecular assemblies and phase equilibrium.
- Superfunctional Materials
- Investigates and innovates composite chemical elements in regards to nano-technology by advancing computational analysis.
- Techniques for Organic Reactions, Visualizations and Spectroscopy
- Acquires drug designs and tallies organic chemical reactions as well as handling spectroscopy services.
- The Theoretical Chemistry Group
- Research deals with electronic structure theory. Features the staff profile, projects and researches.
- The Theoretical Chemistry Group, Oslo, Norway
- Posting in Norweigan for Norweigan chemists about quantum chemistry, molecular response properties, and explicitly correlated electronic wavefunctions.
- The Tidor Group
- Investigating sources in stability, structures and properties of different macromolecules.
- The Truhlar Group
- Experienced in quantum mechanics with dynamics and photochemistry.
- Van Gunsteren Group's
- Researches on molecular dynamics simulations of biomolecular systems.
- William L. Jorgensen Research Group
- Laboratory group designed for computational chemistry. Contains publications and research materials.
- The York Group
- Studying and publishing acid chemistry sciences.
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