The Centre for Theoretical and Computational Chemistry (CTCC) was founded by the Norwegian Research Council in 2007. The duration of the project is ten years. The CTCC is split in two units. One unit is located at the Department of Chemistry, University of Oslo (Leader: Prof. Trygve Helgaker), the other part is based at the Department of Chemistry, University of Tromsø (Leader: Prof. Kenneth Ruud). The CTCC is devoted to a wide range of research in the fields of theoretical and computational chemistry. One main focus is on method development in electronic structure theory. The CTCC is a key contributor to the Dalton (program) electronic structure program system. Another important topic of interest is the description of molecular dynamics with consideration of quantum effects. Applications of the electronic structure and molecular dynamics methods to chemical problems is another main occupation of researchers working at the CTCC.
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Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion, the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials.
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics.
Theoretical chemistry is the branch of chemistry which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry: for example, the concepts of chemical bonding, chemical reaction, valence, the surface of potential energy, molecular orbitals, orbital interactions, and molecule activation.
In quantum chemistry, electronic structure is the state of motion of electrons in an electrostatic field created by stationary nuclei. The term encompasses both the wave functions of the electrons and the energies associated with them. Electronic structure is obtained by solving quantum mechanical equations for the aforementioned clamped-nuclei problem.
Nanoscale Molecular Dynamics is computer software for molecular dynamics simulation, written using the Charm++ parallel programming model. It is noted for its parallel efficiency and is often used to simulate large systems. It has been developed by the collaboration of the Theoretical and Computational Biophysics Group (TCB) and the Parallel Programming Laboratory (PPL) at the University of Illinois at Urbana–Champaign.
Visual Molecular Dynamics (VMD) is a molecular modelling and visualization computer program. VMD is developed mainly as a tool to view and analyze the results of molecular dynamics simulations. It also includes tools for working with volumetric data, sequence data, and arbitrary graphics objects. Molecular scenes can be exported to external rendering tools such as POV-Ray, RenderMan, Tachyon, Virtual Reality Modeling Language (VRML), and many others. Users can run their own Tcl and Python scripts within VMD as it includes embedded Tcl and Python interpreters. VMD runs on Unix, Apple Mac macOS, and Microsoft Windows. VMD is available to non-commercial users under a distribution-specific license which permits both use of the program and modification of its source code, at no charge.
Chemical physics is a subdiscipline of chemistry and physics that investigates physicochemical phenomena using techniques from atomic and molecular physics and condensed matter physics; it is the branch of physics that studies chemical processes from the point of view of physics. While at the interface of physics and chemistry, chemical physics is distinct from physical chemistry in that it focuses more on the characteristic elements and theories of physics. Meanwhile, physical chemistry studies the physical nature of chemistry. Nonetheless, the distinction between the two fields is vague, and scientists often practice in both fields during the course of their research.
The Physical Research Laboratory (PRL) is a National Research Institute for space and allied sciences, supported mainly by Department of Space, Government of India. This research laboratory has ongoing research programmes in astronomy and astrophysics, atmospheric sciences and aeronomy, planetary and geosciences, Earth sciences, Solar System studies and theoretical physics. It also manages the Udaipur Solar Observatory and Mount Abu InfraRed Observatory. The PRL is located in Ahmedabad.
Henry Frederick "Fritz" Schaefer III is a computational and theoretical chemist. He is one of the most highly cited chemists in the world, with a Thomson Reuters H-Index of 121 as of 2020. He is the Graham Perdue Professor of Chemistry and Director of the Center for Computational Chemistry at the University of Georgia.
The Max Planck Institute for Solid State Research was founded in 1969 and is one of the 82 Max Planck Institutes of the Max Planck Society. It is located on a campus in Stuttgart, together with the Max Planck Institute for Intelligent Systems.
Anna I. Krylov is a Professor of Chemistry at the University of Southern California (USC), working in the field of theoretical and computational quantum chemistry. She is the inventor of the spin-flip method. Krylov is the president of Q-Chem, Inc. and an elected member of the International Academy of Quantum Molecular Science and the Academia Europaea.
Roberto Car is an Italian physicist and the Ralph W. Dornte *31 Professor in Chemistry at Princeton University, where he is also a faculty member in the Princeton Institute for the Science and Technology of Materials. He conducts research on the simulation of molecular dynamics phenomena.
Eluvathingal Devassy Jemmis or E. D. Jemmis is a Professor of theoretical chemistry at the Indian Institute of Science, Bangalore, India. He was the founding Director of Indian Institute of Science Education and Research, Thiruvananthapuram (IISER-TVM). His primary area of research is applied theoretical chemistry with emphasis on structure, bonding and reactivity, across the periodic table of the elements. Apart from many of his contributions to applied theoretical chemistry, an equivalent of the structural chemistry of carbon, as exemplified by the Huckel 4n+2 Rule, benzenoid aromatics and graphite, and tetrahedral carbon and diamond, is brought in the structural chemistry of boron by the Jemmis mno rules which relates polyhedral and macropolyhedral boranes to allotropes of boron and boron-rich solids. He has been awarded Padma Shri in Science and Engineering category by the Government of India.
Donald Gene Truhlar is an American scientist working in theoretical and computational chemistry and chemical physics with special emphases on quantum mechanics and chemical dynamics.
Bernd Michael Rode is an Austrian professor of chemistry at the University of Innsbruck and founder of the Austrian-South-East-Asian Academic University Network (ASEA-UNINET). Prof. Rode has been retired in 2011 but he is still actively involved in teaching and research as well as in the thesis supervision.
Giulia Galli is a condensed-matter physicist. She is the Liew Family Professor of Electronic Structure and Simulations in the Pritzker School of Molecular Engineering and the Department of Chemistry at the University of Chicago and senior scientist at Argonne National Laboratory. She is also the director of the Midwest Integrated Center for Computational Materials. She is recognized for her contributions to the fields of computational condensed-matter, materials science, and nanoscience, most notably first principles simulations of materials and liquids, in particular materials for energy, properties of water, and excited state phenomena.
Branka Maria Ladanyi was a physical chemist, who spent her career in the Department of Chemistry at Colorado State University. Her research focused on structure and dynamics of liquids, broadly defined, which she studied using theoretical and computational techniques.
Computational materials science and engineering uses modeling, simulation, theory, and informatics to understand materials. The main goals include discovering new materials, determining material behavior and mechanisms, explaining experiments, and exploring materials theories. It is analogous to computational chemistry and computational biology as an increasingly important subfield of materials science.
Ove Christiansen is professor of chemistry at the Department of Chemistry, Aarhus University (AU), Denmark. He is contributor to the DALTON program package and initiated the MidasCpp program for the accurate description of nuclear dynamics with means of Coupled Cluster Theory.