MPQC - The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. [GPL] website ORCA - An ab initio quantum chemistry program package that contains modern electronic structure methods. [Acade...
Thought to be found in abundance in nature, though "true" (infinite) fractals are not possible because nature uses physical matter, which has particular structures at the microscopic and smaller scales (molecules, atoms, elementary particles, etc). Fractal features can be observed in nature in ...
Long-range D3 dispersion correction: can be important for molecules, molecule-solid interfaces, and solid-liquid interfaces Long-range electrostatic interactions: can help to improve accuracy in the presence of ionic species interacting over large distances beyond the ML FF cutoff Short-range repulsion...
What are functional groups in chemistry? Functional groups are a part of organic molecules where the carbon atom is bound to something other than hydrogen. This may include carbon-oxygen bonds, carbon-halogen bonds, or carbon-carbon double bonds.Create...
Thought to be found in abundance in nature, though "true" (infinite) fractals are not possible because nature uses physical matter, which has particular structures at the microscopic and smaller scales (molecules, atoms, elementary particles, etc). Fractal features can be observed in nature in ...
18 molecule molecular, molecules N N 19 sample sampled, samples, sampling Y N 20 increase increased, increases, increasing, increasingly Y N 21 conduct conductance, conducted, conducting, conduction, conductive, conductivity, conductor, conductors, conducts, semiconductor, semiconductors N Y 22 present...
A semiconductor nanocrystal compound and probe are described. The compound is capable of linking to one or more affinity molecules. The compound comprises (1) one or more semiconduc
thus resulting in an increased probability of a reaction between the polymer molecules or a reaction with other crosslinking components in the composition rather than a reaction between acryloyl groups in the polymer molecule, and therefore a crosslinking reaction proceeds efficiently even in a composit...
Advanced oxidation processes (AOPs) are very effective in the oxidation of numerous organic and inorganic pollutants. AOPs are based on the generation of free radicals, mainly the HO⋅radical, with high oxidizing power, which can successfully attack most organic molecules with elevated reaction const...
This function reads molecules from SMILES strings and return parsed Java molecular object or plain text list needed by extractDrug...() functions. ValueA list, containing parsed Java molecular object or character strings. Author(s)Nan Xiao <http://r2s.name> ...