Slater-type orbitals (STOs) are functions used as atomic orbitals in the linear combination of atomic orbitals molecular orbital method. They are named after the physicist John C. Slater, who introduced them in 1930.
Per-Olov Löwdin was a Swedish physicist, professor at the University of Uppsala from 1960 to 1983, and in parallel at the University of Florida until 1993.
Electronic correlation is the interaction between electrons in the electronic structure of a quantum system. The correlation energy is a measure of how much the movement of one electron is influenced by the presence of all other electrons.
The International Academy of Quantum Molecular Science (IAQMS) is an international scientific learned society covering all applications of quantum theory to chemistry and chemical physics. It was created in Menton in 1967. The founding members were Raymond Daudel, Per-Olov Löwdin, Robert G. Parr, John Pople and Bernard Pullman. Its foundation was supported by Louis de Broglie.
Angewandte Chemie is a weekly peer-reviewed scientific journal that is published by Wiley-VCH on behalf of the German Chemical Society. Publishing formats include feature-length reviews, short highlights, research communications, minireviews, essays, book reviews, meeting reviews, correspondences, corrections, and obituaries. This journal contains review articles covering all aspects of chemistry. According to the Journal Citation Reports, the journal had a 2021 impact factor of 16.823.
Orthoformic acid or methanetriol is a hypothetical chemical compound with the formula HC(OH)3. In this molecule, the central carbon atom is bound to one hydrogen and three hydroxyl groups.
Werner Kutzelnigg was a prominent Austrian-born theoretical chemist and professor in the Chemistry Faculty, Ruhr-Universität Bochum, Germany. Kutzelnigg was born in Vienna. His most significant contributions were in the following fields: relativistic quantum chemistry, coupled cluster methods, theoretical calculation of NMR chemical shifts, explicitly correlated wavefunctions. He was a member of the International Academy of Quantum Molecular Science.
George Garfield Hall was a Northern Irish applied mathematician known for original work and contributions to the field of quantum chemistry. Independently from Clemens C. J. Roothaan, Hall discovered the Roothaan-Hall equations.
The Journal of Raman Spectroscopy is a monthly peer-reviewed scientific journal covering all aspects of Raman spectroscopy, including Higher Order Processes, and Brillouin and Rayleigh scattering. It was established in 1973 and is published by John Wiley & Sons. The editor-in-chief is Laurence A. Nafie.
Quantum biology is the study of applications of quantum mechanics and theoretical chemistry to aspects of biology that cannot be accurately described by the classical laws of physics. An understanding of fundamental quantum interactions is important because they determine the properties of the next level of organization in biological systems.
Graphical unitary group approach (GUGA) is a technique used to construct Configuration state functions (CSFs) in computational quantum chemistry. As reflected in its name, the method uses the mathematical properties of the unitary group.
Poul Jørgensen is professor of chemistry at the Department of Chemistry, Aarhus University (AU), Denmark and director of the qLEAP Center for Theoretical Chemistry at AU, which was established in April 2012. Jørgensen has made seminal contributions to the field of electronic structure theory. He is also one of the main authors of the DALTON program and a member of the International Academy of Quantum Molecular Science.
In chemistry, pyramidal inversion (also umbrella inversion) is a fluxional process in compounds with a pyramidal molecule, such as ammonia (NH3) "turns inside out". It is a rapid oscillation of the atom and substituents, the molecule or ion passing through a planar transition state. For a compound that would otherwise be chiral due to a stereocenter, pyramidal inversion allows its enantiomers to racemize. The general phenomenon of pyramidal inversion applies to many types of molecules, including carbanions, amines, phosphines, arsines, stibines, and sulfoxides.
Nonadiabatic transition state theory (NA-TST) is a powerful tool to predict rates of chemical reactions from a computational standpoint. NA-TST has been introduced in 1988 by Prof. J.C. Lorquet. In general, all of the assumptions taking place in traditional transition state theory (TST) are also used in NA-TST but with some corrections. First, a spin-forbidden reaction proceeds through the minimum energy crossing point (MECP) rather than through transition state (TS). Second, unlike TST, the probability of transition is not equal to unity during the reaction and treated as a function of internal energy associated with the reaction coordinate. At this stage non-relativistic couplings responsible for mixing between states is a driving force of transition. For example, the larger spin-orbit coupling at MECP the larger the probability of transition. NA-TST can be reduced to the traditional TST in the limit of unit probability.
Martin Quack is a German physical chemist and spectroscopist; he is a professor at ETH Zürich.
Geerd Heinrich Friedrich Diercksen is a German theoretical chemist and a pioneer in computational chemistry. In 1963 he was awarded his PhD, supervised by Heinz-Werner Preuß at the Johann Wolfgang Goethe-Universität in Frankfurt am Main, in 1973 he was awarded his habilitation in Chemistry by the Technische Universität München and in 1983 he was appointed professor. From 1965 to 2001 he worked as scientific staff at the Max-Planck-Institut für Astrophysik and since 2001 he works there as scientist emeritus.
Quantum crystallography is a branch of crystallography that investigates crystalline materials within the framework of quantum mechanics, with analysis and representation, in position or in momentum space, of quantities like wave function, electron charge and spin density, density matrices and all properties related to them. Like the quantum chemistry, Quantum crystallography involves both experimental and computational work. The theoretical part of quantum crystallography is based on quantum mechanical calculations of atomic/molecular/crystal wave functions, density matrices or density models, used to simulate the electronic structure of a crystalline material. While in quantum chemistry, the experimental works mainly rely on spectroscopy, in quantum crystallography the scattering techniques play the central role, although spectroscopy as well as atomic microscopy are also sources of information.
Laura B. Eisenstein (1942–1985) was a professor in the physics department at the University of Illinois until her early death. Eisenstein was known for her contributions to the understanding of light-energy transduction mechanisms in biological molecules and their higher order assemblies. She was an experimentalist and spectroscopist who was particularly well known for her contributions applying the techniques of x-ray absorption spectroscopy and time-resolved resonance Raman spectroscopy to the study of biomolecules. These studies indicated that phenomena such as quantum-mechanical tunnelling can be successfully investigated even in soft-matter systems like proteins.
Prof Muhammad Lutfar Rahman Bangladeshi professor, chemist and researcher. He was 6th vice chancellor of Islamic University, Bangladesh. He was professor of Rajshahi University at Chemistry department. He is now contract professor of Independent University, Bangladesh in Environmental Science and Management department.
Isaac B. Bersuker is a Soviet-Moldоvan-American theoretical physicist and quantum chemist whose principal research is in chemical physics, solid-state physics, and theoretical chemistry. Known for his "life-long years of experience in theoretical chemistry" working on the electronic structure and properties of coordination compounds, Isaac B. Bersuker is “one of the most widely recognized authorities” in the theory of the Jahn–Teller effect (JTE) and the pseudo-Jahn–Teller effect (PJTE). His accomplishments include explaining the polarization of the atomic core in Rydberg atoms, the effect of tunneling splitting in molecules and solids with a strong JTE, and the discovery of the PJTE origin of ferroelectricity in cubic perovskites. Known as the leading expert in JTE and PJTE, Bersuker is the permanent chairman of the international steering committee of the Jahn–Teller symposia. His present affiliation is with the Oden Institute for Computational Engineering and Science of the Department of Chemistry of the University of Texas at Austin.
