Khimera
Khimera is used to calculate the kinetic parameters of microscopic processes, thermodynamic and transport properties of substances and their mixtures in gases, plasmas and gas-solid phases boundary. The primary users are researchers and engineers, involved in kinetic model development as well as thermodynamic and kinetic modeling for chemical engineering, combustion, catalysis, metallurgy, and microelectronics areas. Khimera ideally fits the needs of multi-scale modeling providing the link between fundamental molecular properties of individual molecules and mesoscale ensemble-averaged characteristics of the reactive medium: thermodynamic and transport properties as well as rates of chemical reactions. All the models can use the results of quantum-chemical simulations as an input, thus providing the possibility to recover properties without any experimental input from the user side.
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BIOVIA COSMOtherm
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BIOVIA COSMOtherm is an advanced COSMO-RS implementation that combines quantum chemistry and thermodynamics to predict thermodynamic properties of liquids. It calculates the chemical potential of molecules in pure or mixed liquids across variable temperatures, enabling the prediction of properties such as solubility, partitioning, vapor pressure, and phase diagrams. Unlike other methods, COSMOtherm applies thermodynamically consistent equations to predict properties as functions of concentration and temperature. Key features include the ability to predict solubility of liquids, solids, and gases; activity coefficients; two-phase partitioning (e.g., LogP); phase behavior; vapor pressures; free energy of solvation; pKa; energy of transfer to liquid-liquid interfaces; micelle and membrane partitioning; and interfacial tension. COSMOtherm offers an easy-to-use graphical interface and a command-line version for seamless integration into existing workflows.
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BIOVIA TURBOMOLE
BIOVIA TURBOMOLE is a high-performance quantum chemistry software package designed for ab initio electronic structure calculations across molecules, clusters, periodic systems, and solutions. Developed initially by the University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, and now maintained by TURBOMOLE GmbH, it offers a comprehensive suite of computational methods, including density functional theory (DFT), Møller–Plesset perturbation theory, coupled-cluster techniques, and GW-Bethe–Salpeter methods. It excels in delivering accurate predictions for chemical reactions, spectroscopy, and optical device simulations, with features like reaction path optimizations, transition state searches, and solvation effects modeled using COSMO-RS. Spectroscopic capabilities encompass IR, Raman, VCD, UV-Vis, and vibronic spectra, while optical property simulations benefit from advanced spin-orbit coupling methods and relativistic all-electron calculations.
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Reaxys
Reaxys is a web-based tool developed by Elsevier for retrieving information about chemical compounds and data from published literature, including journals and patents. The platform provides access to chemical compounds, reactions, properties, related bibliographic data, substance data with synthesis planning information, and experimental procedures from selected journals and patents. Launched in 2009 as the successor to the CrossFire databases, Reaxys was designed to offer research chemists access to current and historical information in organic, inorganic, and organometallic chemistry through an intuitive interface. The platform covers over 200 years of chemistry, abstracted from thousands of journal titles, books, and patents. Its content includes data from selected journals and chemistry patents, focusing on entries that have a chemical structure, are supported by experimental facts, and have credible citations.
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