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SHARC Molecular Dynamics Software
SHARC (Surface Hopping including ARbitrary Couplings) is an ab initio molecular dynamics program suite primarily dedicated to study the excited-state dynamics of molecules. It is free for academic use, open source released under the GNU General Public License. History The SHARC software suite was made publicly available in October 2014. It is developed by the SHARC development team in the group of Prof. Leticia González at the Institute of Theoretical Chemistry at the University of Vienna, Austria. Features The SHARC molecular dynamics software can treat non-adiabatic couplings at conical intersections, intersystem crossing induced by spin-orbit coupling, and laser couplings on an equal footing. It has interfaces to the ab initio software packages MOLPRO, MOLCAS, ORCA (quantum chemistry program), Gaussian (software), TURBOMOLE, COLUMBUS (needs MOLCAS), BAGEL and to user-created LVC (linear vibronic coupling) models, to machine learning properties via the SchNarc approach, ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
MOLPRO
MOLPRO is a software package used for accurate ''ab initio'' quantum chemistry calculations. It is developed by Peter Knowles at Cardiff University and Hans-Joachim Werner at Universität Stuttgart in collaboration with other authors. The emphasis in the program is on highly accurate computations, with extensive treatment of the electron correlation problem through the multireference configuration interaction, coupled cluster and associated methods. Integral-direct local electron correlation methods reduce the increase of the computational cost with molecular size. Accurate ab initio calculations can then be performed for larger molecules. With new explicitly correlated methods the basis set limit can be very closely approached. History Molpro was designed and maintained by Wilfried Meyer and 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 Chemis ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Photorelaxation
Photorelaxation or photo-vasorelaxation, is described as the relaxation of blood vessels in response to light. This has been reported for around sixty years, it was never described, pursued or explained. It was serendipitously rediscovered by Dr. Gautam Sikka and his mentor Dr. Dan Berkowitz at Johns Hopkins University in Baltimore, USA, and along with his team he not only elucidated the mechanism but is trying to harness light for treatment of cardiovascular disease. The research by Sikka ''et al'' concluded that there light-sensing receptors, melanopsin receptors, are present in blood vessels and mediate wavelength specific, light-dependent vascular relaxation. This photorelaxation signal transduction involves cyclic guanosine monophosphate (cGMP) and phosphodiesterase type 6, but not cGMP-dependent protein kinase In biochemistry, a kinase () is an enzyme that catalyzes the transfer of phosphate groups from high-energy, phosphate-donating molecules to specific substrate ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Chemistry
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 (dihydrogen cation, see references therein for more details), 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. Examples of such properties are structure (i.e., the expected positions of the constituent atoms), absolute and relative (interaction) energies, electronic charge density distributions, dipoles and higher multipole moments, vi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Surface Hopping
Surface hopping is a mixed quantum-classical technique that incorporates quantum mechanical effects into molecular dynamics simulations. Traditional molecular dynamics assume the Born-Oppenheimer approximation, where the lighter electrons adjust instantaneously to the motion of the nuclei. Though the Born-Oppenheimer approximation is applicable to a wide range of problems, there are several applications, such as photoexcited dynamics, electron transfer, and surface chemistry where this approximation falls apart. Surface hopping partially incorporates the non-adiabatic effects by including excited adiabatic surfaces in the calculations, and allowing for 'hops' between these surfaces, subject to certain criteria. Motivation Molecular dynamics simulations numerically solve the classical equations of motion. These simulations, though, assume that the forces on the electrons are derived solely by the ground adiabatic surface. Solving the time-dependent Schrödinger equation nu ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
COLUMBUS
Columbus is a Latinized version of the Italian surname "''Colombo''". It most commonly refers to: * Christopher Columbus (1451-1506), the Italian explorer * Columbus, Ohio, capital of the U.S. state of Ohio Columbus may also refer to: Places Extraterrestrial * Columbus (crater), a crater on Mars * ''Columbus'' (ISS module), the European module for the International Space Station * ''Columbus'' (spacecraft), a program to develop a European space station 1986–1991 Italy * Columbus (Rome), a residential district United States * Columbus, Arkansas * Columbus, Georgia * Columbus, Illinois * Columbus, Indiana, known for modern architecture * Columbus, Kansas * Columbus, Kentucky * Columbus, Minnesota * Columbus, Mississippi * Columbus, Missouri * Columbus, Montana * Columbus, Nebraska * Columbus, New Jersey * Columbus, New Mexico * Columbus, New York * Columbus, North Carolina * Columbus, North Dakota * Columbus, Ohio, the largest city in United States with this name * Columbus ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
TURBOMOLE
TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry methods. It was initially developed by the group of Prof. Reinhart Ahlrichs at the University of Karlsruhe. In 2007, TURBOMOLE GmbH, founded by R. Ahlrichs, F. Furche, C. Hättig, W. Klopper, M. Sierka, and F. Weigend, took over the responsibility for the coordination of the scientific development of TURBOMOLE program, for which the company holds all copy and intellectual property rights. In 2018 David P. Tew joined the TURBOMOLE GmbH. Since 1987, this program is one of the useful tools as it involves in many fields of research including heterogeneous and homogeneous catalysis, organic and inorganic chemistry, spectroscopy as well as biochemistry. This can be illustrated by citation records of Ahlrich's 1989 publication which is more than 6700 times as of 18 July 2020. In the year 2014, the second Turbomole article has been published. The number of citations from both papers indica ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Gaussian (software)
Gaussian is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. It has been continuously updated since then. The name originates from Pople's use of Gaussian orbitals to speed up molecular electronic structure calculations as opposed to using Slater-type orbitals, a choice made to improve performance on the limited computing capacities of then-current computer hardware for Hartree–Fock calculations. The current version of the program is Gaussian 16. Originally available through the Quantum Chemistry Program Exchange, it was later licensed out of Carnegie Mellon University, and since 1987 has been developed and licensed by Gaussian, Inc. Standard abilities According to the most recent Gaussian manual, the package can do: *Molecular mechanics **AMBER **Universal force field (UFF) **DREIDING force field *Semi-empirical quantum chemistry method calculations **Austin ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
MOLCAS
MOLCAS is an ab initio computational chemistry program, developed as a joint project by a number of international institutes. MOLCAS is developed by scientists to be used by scientists. It is not primarily a commercial product and it is not sold in order to produce a fortune for its owner (the Lund University). Focus in the program is placed on methods for calculating general electronic structures in both ground and excited states. MOLCAS contains codes for general and effective multiconfigurational SCF calculations at the Complete Active Space (CASSCF) level, but also employing more restricted MCSCF wave functions (RASSCF). It is also possible, at this level of theory, to optimize geometries for equilibrium and transition states using gradient techniques and to compute force fields and vibrational energies. MOLCAS also contains second order perturbation theory codes CASPT2 and RASPT2. History MOLCAS code has been created at the late 1980s by the group of Prof. Björn O. ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Austria
Austria, , bar, Östareich officially the Republic of Austria, is a country in the southern part of Central Europe, lying in the Eastern Alps. It is a federation of nine states, one of which is the capital, Vienna, the most populous city and state. A landlocked country, Austria is bordered by Germany to the northwest, the Czech Republic to the north, Slovakia to the northeast, Hungary to the east, Slovenia and Italy to the south, and Switzerland and Liechtenstein to the west. The country occupies an area of and has a population of 9 million. Austria emerged from the remnants of the Eastern and Hungarian March at the end of the first millennium. Originally a margraviate of Bavaria, it developed into a duchy of the Holy Roman Empire in 1156 and was later made an archduchy in 1453. In the 16th century, Vienna began serving as the empire's administrative capital and Austria thus became the heartland of the Habsburg monarchy. After the dissolution of the H ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Python (programming Language)
Python is a high-level, general-purpose programming language. Its design philosophy emphasizes code readability with the use of significant indentation. Python is dynamically-typed and garbage-collected. It supports multiple programming paradigms, including structured (particularly procedural), object-oriented and functional programming. It is often described as a "batteries included" language due to its comprehensive standard library. Guido van Rossum began working on Python in the late 1980s as a successor to the ABC programming language and first released it in 1991 as Python 0.9.0. Python 2.0 was released in 2000 and introduced new features such as list comprehensions, cycle-detecting garbage collection, reference counting, and Unicode support. Python 3.0, released in 2008, was a major revision that is not completely backward-compatible with earlier versions. Python 2 was discontinued with version 2.7.18 in 2020. Python consistently ranks as ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
