Molecular Orbital PACkage (MOPAC) software free download, MOPAC is a computational chemistry software package that implements a variety of semi-empirical quantum chemistry methods based on the neglect of diatomic differential overlap (NDDO) approximation and fit primarily for gas-phase thermochemistry.
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FX Science Tools crack free download Chemistry professional software in the field of typing formulas of chemistry, physics and mathematics in Word environment with high speed and accuracy. FX Science Tools provide chemistry and physics teachers with highly efficient means of creating equations and chemical structures. Just type and create.
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NWChem software free download is an ab initio computational chemistry software package which includes quantum chemical and molecular dynamics functionality. It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters.
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Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization by rapidly predicting molecular interactions and properties. For instance, in drug discovery, ML models forecast interactions between drug candidates and biological targets, greatly enhancing efficiency and accelerating discovery.
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PSI4 Quantum Chemistry software free download and PSI4 can perform ab initio computations employing basis sets of contracted Gaussian-type functions of virtually arbitrary orbital quantum number. Many parts of PSI4 can recognize and exploit the largest Abelian subgroup of the molecular point group. Table Methods displays the range of theoretical methods available in PSI4.
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rDock (previously RiboDock) software download, is an open-source molecular docking software in chemistry that be used for docking small molecules against proteins and nucleic acids. It is primarily designed for high-throughput virtual screening and prediction of binding mode.
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