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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 ...
pymol.org /2 / PyMOL is a source-available [ 2 ] molecular visualization system created by Warren Lyford DeLano . It was commercialized initially by DeLano Scientific LLC, which was a private software company dedicated to creating useful tools that become universally accessible to scientific and educational communities.
Since 7 October 2024, Python 3.13 is the latest stable release, and it and, for few more months, 3.12 are the only releases with active support including for bug fixes (as opposed to just for security) and Python 3.9, [55] is the oldest supported version of Python (albeit in the 'security support' phase), due to Python 3.8 reaching end-of-life.
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 ...
The activity of a real chemical is a function of the thermodynamic state of the system, i.e. temperature and pressure. Equipped with the activity coefficients and a knowledge of the constituents and their relative amounts, phenomena such as phase separation and vapour-liquid equilibria can be calculated. UNIFAC attempts to be a general model ...
In practice, is set to 0.2, 0.3 or 0.48. The latter value is frequently used for aqueous systems. The high value reflects the ordered structure caused by hydrogen bonds. However, in the description of liquid-liquid equilibria the non-randomness parameter is set to 0.2 to avoid wrong liquid-liquid description.
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The process chemistry group at Boehringer Ingelheim, for example, targets a VTO of less than 1 for any given synthetic step or chemical process. Additionally, the raw conversion cost of an API synthesis (in dollars per batch) can be calculated from the VTO, given the operating cost and usable capacity of a particular reactor.