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Schrödinger Medal
The Schrödinger Medal is an annual award presented by the World Association of Theoretical and Computational Chemists for "one outstanding theoretical and computational chemist". Recipients See also * Erwin Schrödinger Prize References External links * {{DEFAULTSORT:Schrodinger Medal ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
World Association Of Theoretical And Computational Chemists
The World Association of Theoretical and Computational Chemists (WATOC) is a scholarly association founded in 1982 "in order to encourage the development and application of theoretical methods" in chemistry, particularly theoretical chemistry and computational chemistry. It was originally called the World Association of Theoretical Organic Chemists, but was later renamed the World Association of Theoretically Oriented Chemists, and in 2005 renamed once more to the World Association of Theoretical and Computational Chemists. Conferences WATOC organizes a triennial world congress with over 1,000 participants in last years. Awards The association awards two yearly medals: the Schrödinger Medal to "outstanding theoretical and computational chemist", and the Dirac Distributed Research using Advanced Computing (DiRAC) is an integrated supercomputing facility used for research in particle physics, astronomy and cosmology in the United Kingdom. DiRAC makes use of multi-core pro ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Excited State
In quantum mechanics, an excited state of a system (such as an atom, molecule or nucleus) is any quantum state of the system that has a higher energy than the ground state (that is, more energy than the absolute minimum). Excitation refers to an increase in energy level above a chosen starting point, usually the ground state, but sometimes an already excited state. The temperature of a group of particles is indicative of the level of excitation (with the notable exception of systems that exhibit negative temperature). The lifetime of a system in an excited state is usually short: spontaneous or induced emission of a quantum of energy (such as a photon or a phonon) usually occurs shortly after the system is promoted to the excited state, returning the system to a state with lower energy (a less excited state or the ground state). This return to a lower energy level is often loosely described as decay and is the inverse of excitation. Long-lived excited states are often cal ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Sason Shaik
Sason ( hy, Սասուն, translit=Sasun, ku, Qabilcewz, ar, قبل جوز; formerly known as Sasun or Sassoun) is a district and town in the Batman Province of Turkey. It was formerly part of the sanjak of Siirt, which was in Diyarbakır vilayet until 1880 and in Bitlis Vilayet in 1892. Later it became part of Muş sanjak in Bitlis vilayet, and remained part of Muş until 1927. It was one of the districts of Siirt province until 1993. The boundaries of the district varied considerably in time. The current borders are not the same as in the 19th century, when the district of Sasun was situated more to the north (mostly territory now included in the central district of Muş). Sasun, as it is called by Armenians, holds a prominent role in Armenian culture and history. It is the setting of '' Daredevils of Sassoun'', Armenia's national epic. In the late 19th and early 20th centuries it was a major location of Armenian '' fedayi'' activities, who staged two uprisings again ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Donald Truhlar
Donald Gene Truhlar (born 27 February 1944, Chicago) is an American scientist working in theoretical and computational chemistry and chemical physics with special emphases on quantum mechanics and chemical dynamics. Early life, education, and early work Donald Gene Truhlar was born in Chicago on 27 February 1944 to John Joseph Truhlar and Lucille Marie Vancura, both of Czech ancestry. Truhlar received a B.A., from St. Mary's College of Minnesota (1965), and a Ph. D., from Caltech (1970), under Aron Kuppermann. He has been on the faculty of the University of Minnesota from 1969–present. Important contributions Truhlar is known for his contributions to theoretical chemical dynamics of chemical reactions; quantum mechanical scattering theory of chemical reactions and molecular energy transfer; electron scattering; theoretical kinetics and chemical dynamics; potential energy surfaces and molecular interactions; path integrals; variational transition state theory; the use of elect ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Donald G Truhlar
Donald is a masculine given name derived from the Gaelic name ''Dòmhnall''.. This comes from the Proto-Celtic *''Dumno-ualos'' ("world-ruler" or "world-wielder"). The final -''d'' in ''Donald'' is partly derived from a misinterpretation of the Gaelic pronunciation by English speakers, and partly associated with the spelling of similar-sounding Germanic names, such as ''Ronald''. A short form of ''Donald'' is ''Don''. Pet forms of ''Donald'' include ''Donnie'' and ''Donny''. The feminine given name ''Donella'' is derived from ''Donald''. ''Donald'' has cognates in other Celtic languages: Modern Irish ''Dónal'' (anglicised as ''Donal'' and ''Donall'');. Scottish Gaelic ''Dòmhnall'', ''Domhnull'' and ''Dòmhnull''; Welsh '' Dyfnwal'' and Cumbric ''Dumnagual''. Although the feminine given name ''Donna'' is sometimes used as a feminine form of ''Donald'', the names are not etymologically related. Variations Kings and noblemen Domnall or Domhnall is the name of many ancie ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Dynamics
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields. The method is applied mostly in chemical physics, materials science, and biophysics. Because molecular systems typically consist of a vast number of particles, it is impossible to determine the properties of such complex systems analytically; MD simulation circumvents this problem by using numerical methods. However, long MD simulations are mathematically ill-conditioned, generating cumulative err ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Michele Parrinello
Michele Parrinello (born 7 September 1945, Messina) is an Italian physicist particularly known for his work in molecular dynamics (the computer simulation of physical movements of atoms and molecules). Parrinello and Roberto Car were awarded the Dirac Medal and the Sidney Fernbach Award in 2009 for their continuing development of the Car–Parrinello method, first proposed in their seminal 1985 paper, "Unified Approach for Molecular Dynamics and Density-Functional Theory". They have continued to receive awards for this breakthrough, most recently the Dreyfus Prize in the Chemical SciencesLinda Wang (29 May 2017)Dreyfus Prize in the Chemical Sciences to Michele Parrinello ''Chemical & Engineering News''. Accessed August 2021. and the 2020 Benjamin Franklin Medal in Chemistry.The Franklin Institute (27 Jan 2020)Announcing the 2020 Franklin Institute Awards Laureates. ''PR Newswire''. Accessed August 2021. Parrinello also co-authored highly cited publications on "polymorphic trans ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Organometallic Chemistry
Organometallic chemistry is the study of organometallic compounds, chemical compounds containing at least one chemical bond between a carbon atom of an organic molecule and a metal, including alkali, alkaline earth, and transition metals, and sometimes broadened to include metalloids like boron, silicon, and selenium, as well. Aside from bonds to organyl fragments or molecules, bonds to 'inorganic' carbon, like carbon monoxide (metal carbonyls), cyanide, or carbide, are generally considered to be organometallic as well. Some related compounds such as transition metal hydrides and metal phosphine complexes are often included in discussions of organometallic compounds, though strictly speaking, they are not necessarily organometallic. The related but distinct term " metalorganic compound" refers to metal-containing compounds lacking direct metal-carbon bonds but which contain organic ligands. Metal β-diketonates, alkoxides, dialkylamides, and metal phosphine complexes ar ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Peter Pulay
Peter Pulay (born September 20, 1941, in Veszprém, Hungary) is a theoretical chemist. He is the Roger B. Bost Distinguished Professor of Chemistry in the Department of Chemistry and Biochemistry at the University of Arkansas, United States. One of his most important contributions is the introduction of the gradient method in quantum chemistry. This allows the prediction of the geometric structure of a molecule using computational chemical programs to be almost routine. He is the main author of the PQS computational chemistry program. His work was cited in the official background material for the 1998 Nobel Prize in chemistry. Among many honors, he was made a Foreign Member of the Hungarian Academy of Sciences in 1993. He is a member of the International Academy of Quantum Molecular Science 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. ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Semi-empirical Quantum Chemistry Method
Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted. In order to correct for this loss, semi-empirical methods are parametrized, that is their results are fitted by a set of parameters, normally in such a way as to produce results that best agree with experimental data, but sometimes to agree with ''ab initio'' results. Type of simplifications used Semi-empirical methods follow what are often called empirical methods where the two-electron ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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