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It was established in 1985 as Journal of Molecular Structure: THEOCHEM, a spin-off of the Journal of Molecular Structure. It obtained its current name in 2011 and covers molecular structure in theoretical chemistry.
Journal of Molecular Structure is a scientific journal published by Elsevier through ScienceDirect since 1968. It specializes in research on the structural properties of molecules, emphasizing experimental and computational studies in fields like chemistry , physics , and materials science .
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Journal of Molecular Structure; Journal of Molecular Structure: THEOCHEM; Journal of Natural Products; Journal of Organic Chemistry; Journal of Organometallic Chemistry; Journal of Physical Chemistry A; Journal of Physical Chemistry B; Journal of Physical Chemistry C; Journal of Physical Chemistry Letters; Journal of Polymer Science Part A ...
Jmol is computer software for molecular modelling of chemical structures in 3 dimensions. [2] It is an open-source Java viewer for chemical structures in 3D. [3] The name originated from ava (the programming language) + [mol]ecules, and also the mol file format. JSmol is an implementation in JavaScript of the functionality of Jmol. [4]
Molecular screens and fingerprints can contain both 2D- and 3D-information. However, the 2D-fingerprints, which are a kind of binary fragment descriptors, dominate in this area. Fragment-based structural keys, like MDL keys, [ 7 ] are sufficiently good for handling small and medium-sized chemical databases, whereas processing of large databases ...
For the simplest AH 2 molecular system, Walsh produced the first angular correlation diagram by plotting the ab initio orbital energy curves for the canonical molecular orbitals while changing the bond angle from 90° to 180°. As the bond angle is distorted, the energy for each of the orbitals can be followed along the lines, allowing a quick ...
In chemistry, topology provides a way of describing and predicting the molecular structure within the constraints of three-dimensional (3-D) space. Given the determinants of chemical bonding and the chemical properties of the atoms, topology provides a model for explaining how the atoms ethereal wave functions must fit together.