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Khimera
Khimera is a software product from Kintech Lab intended for calculation of the kinetic parameters of microscopic processes, thermodynamic and transport properties of substances and their mixtures in gases, plasmas and also of heterogeneous processes. The development of a kinetic mechanism is a key stage of present-day technologies for the creation of hi-tech devices and processes in a wide range of fields, such as microelectronics, chemical industry, and the design and optimization of combustion engines and power stations. Khimera with Chemical WorkBench, another software product from Kintech Lab, allows both the development of complex physical and chemical mechanisms and their validation. Essential feature of Khimera is its user-friendly interface for importing and utilizing the results of quantum-chemical calculations for estimating rate constants of elementary processes and thermodynamic and transport properties. Fields of application Khimera incorporates up to date achievements ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical WorkBench
Chemical WorkBench is a proprietary simulation software tool aimed at the reactor scale kinetic modeling of homogeneous gas-phase and heterogeneous processes and kinetic mechanism development. It can be effectively used for the modeling, optimization, and design of a wide range of industrially and environmentally important chemistry-loaded processes. Chemical WorkBench is a modeling environment based on advanced scientific approaches, complementary databases, and accurate solution methods. Chemical WorkBench is developed and distributed by Kintech Lab. Chemical WorkBench models Chemical WorkBench has an extensive library of physicochemical models: *Thermodynamic Models *Gas-Phase Kinetic Models *Flame model *Heterogeneous Kinetic Models *Non-Equilibrium Plasma Models *Detonation and Aerodynamic Models *Membrane Separation Models *Mechanism Analysis and Reduction Fields of application Chemical WorkBench can be used by researchers and engineers working in the following fields: *Gene ... [...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] |
GAMESS (other)
GAMESS is a computational chemistry software program and stands for General Atomic and Molecular Electronic Structure System. The original Quantum Chemistry Program Exchange (QCPE) code of GAMESS split in 1981 and now the three version differ considerably: * GAMESS (UK), a fork of the General Atomic and Molecular Electronic Structure System computational chemistry software program * GAMESS (US), a fork of the General Atomic and Molecular Electronic Structure System computational chemistry software program * Firefly (computer program) Firefly, formerly named PC GAMESS, is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS (US) sources. However, it has been mostly rewritten (60-70% of the code), especially in platform-sp ... or PC GAMESS, an ab initio computational chemistry program based on GAMESS (US) sources Computational chemistry software {{chem-software-stub ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Jaguar (software)
Jaguar is a computer software package used for ''ab initio'' quantum chemistry calculations for both gas and solution phases. It is commercial software marketed by the company Schrödinger. The program was originated in research groups of Richard Friesner and William Goddard and was initially called PS-GVB (referring to the so-called pseudospectral generalized valence bond method that the program featured). Jaguar is a component of two other Schrödinger products: Maestro, which provides the graphical user interface to Jaguar, and a QM/MM prograQSite which uses Jaguar as its quantum-chemical engine. The current version is Jaguar 10.4 (2020). Features A distinctive feature of Jaguar is its use of the pseudospectral approximation. This approximation can be applied to computationally expensive integral operations present in most quantum chemical calculations. As a result, calculations are faster with little loss in accuracy. The current version includes the following function ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Amsterdam Density Functional
Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT). ADF was first developed in the early seventies by the group of E. J. Baerends from the Vrije Universiteit in Amsterdam, and by the group of T. Ziegler from the University of Calgary. Nowadays many other academic groups are contributing to the software. Software for Chemistry & Materials (SCM), formerly known as Scientific Computing & Modelling is a spin-off company from the Baerends group. SCM has been coordinating the development and distribution of ADF since 1995. Together with the rise in popularity of DFT in the nineties, ADF has become a popular computational chemistry software package used in the industrial and academic research. ADF excels in spectroscopy, transition metals, and heavy elements problems. A periodic structure counterpart of ADF named BAND is available to study bulk crystals, polymers, and surfaces. The Amster ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical Engineering
Chemical engineering is an engineering field which deals with the study of operation and design of chemical plants as well as methods of improving production. Chemical engineers develop economical commercial processes to convert raw materials into useful products. Chemical engineering uses principles of chemistry, physics, mathematics, biology, and economics to efficiently use, produce, design, transport and transform energy and materials. The work of chemical engineers can range from the utilization of nanotechnology and nanomaterials in the laboratory to large-scale industrial processes that convert chemicals, raw materials, living cells, microorganisms, and energy into useful forms and products. Chemical engineers are involved in many aspects of plant design and operation, including safety and hazard assessments, process design and analysis, modeling, control engineering, chemical reaction engineering, nuclear engineering, biological engineering, construction specificati ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical Kinetics
Chemical kinetics, also known as reaction kinetics, is the branch of physical chemistry that is concerned with understanding the rates of chemical reactions. It is to be contrasted with chemical thermodynamics, which deals with the direction in which a reaction occurs but in itself tells nothing about its rate. Chemical kinetics includes investigations of how experimental conditions influence the speed of a chemical reaction and yield information about the reaction's mechanism and transition states, as well as the construction of mathematical models that also can describe the characteristics of a chemical reaction. History In 1864, Peter Waage and Cato Guldberg pioneered the development of chemical kinetics by formulating the law of mass action, which states that the speed of a chemical reaction is proportional to the quantity of the reacting substances.C.M. Guldberg and P. Waage,"Studies Concerning Affinity" ''Forhandlinger i Videnskabs-Selskabet i Christiania'' (1864), 3 ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Combustion
Combustion, or burning, is a high-temperature exothermic redox chemical reaction between a fuel (the reductant) and an oxidant, usually atmospheric oxygen, that produces oxidized, often gaseous products, in a mixture termed as smoke. Combustion does not always result in fire, because a flame is only visible when substances undergoing combustion vaporize, but when it does, a flame is a characteristic indicator of the reaction. While the activation energy must be overcome to initiate combustion (e.g., using a lit match to light a fire), the heat from a flame may provide enough energy to make the reaction self-sustaining. Combustion is often a complicated sequence of elementary radical reactions. Solid fuels, such as wood and coal, first undergo endothermic pyrolysis to produce gaseous fuels whose combustion then supplies the heat required to produce more of them. Combustion is often hot enough that incandescent light in the form of either glowing or a flame is produce ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Chemistry Software
Computation is any type of arithmetic or non-arithmetic calculation that follows a well-defined model (e.g., an algorithm). Mechanical or electronic devices (or, historically, people) that perform computations are known as '' computers''. An especially well-known discipline of the study of computation is computer science. Physical process of Computation Computation can be seen as a purely physical process occurring inside a closed physical system called a computer. Examples of such physical systems are digital computers, mechanical computers, quantum computers, DNA computers, molecular computers, microfluidics-based computers, analog computers, and wetware computers. This point of view has been adopted by the physics of computation, a branch of theoretical physics, as well as the field of natural computing. An even more radical point of view, pancomputationalism (inaudible word), is the postulate of digital physics that argues that the evolution of the universe is itself a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
