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For a non-holonomic process function, no such function may be defined. In other words, for a holonomic process function, λ may be defined such that dY = λδX is an exact differential. For example, thermodynamic work is a holonomic process function since the integrating factor λ = 1 / p (where p is pressure) will yield exact ...
Although most functions are written in Python, the computation critical modules are intensively optimized in C. As a result, the package works as efficient as other C/Fortran-based quantum chemistry program. PySCF is developed by Qiming Sun. [2] PySCF2.0 is the latest version of the program. [3]
VLE of the mixture of chloroform and methanol plus NRTL fit and extrapolation to different pressures. The non-random two-liquid model [1] (abbreviated NRTL model) is an activity coefficient model introduced by Renon and Prausnitz in 1968 that correlates the activity coefficients of a compound with its mole fractions in the liquid phase concerned.
Anyone can either compile an executable from the Python-licensed source code or pay for a subscription to support services to obtain access to precompiled executables. On 8 January 2010, Schrödinger, Inc. reached an agreement to acquire PyMOL. The firm assumed development, maintenance, support, and sales of PyMOL, including all then-valid ...
The invariance properties of molecular descriptors can be defined as the ability of the algorithm for their calculation to give a descriptor value that is independent of the particular characteristics of the molecular representation, such as atom numbering or labeling, spatial reference frame, molecular conformations, etc. Invariance to molecular numbering or labeling is assumed as a minimal ...
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SymPy is an open-source Python library for symbolic computation. It provides computer algebra capabilities either as a standalone application, as a library to other applications, or live on the web as SymPy Live [2] or SymPy Gamma. [3] SymPy is simple to install and to inspect because it is written entirely in Python with few dependencies.
The University of North Carolina has agreed to pay new football coach Bill Belichick $10 million a year, according to a term sheet the university released Thursday afternoon.. While the agreement ...