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Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] and thermochemical recipes including G3(MP2) [6] and T1. [7]
The Journal of Chemical Physics is a scientific journal published by the American Institute of Physics that carries research papers on chemical physics. [1] Two volumes, each of 24 issues, are published annually. It was established in 1933 when Journal of Physical Chemistry editors refused to publish theoretical works. [2] The editors have been ...
The Theory of Functional Connections (TFC) is a mathematical framework designed for functional interpolation.It introduces a method to derive a functional— a function that operates on another function—capable of transforming constrained optimization problems into equivalent unconstrained problems.
Functional analysis is a branch of mathematical analysis, the core of which is formed by the study of vector spaces endowed with some kind of limit-related structure (for example, inner product, norm, or topology) and the linear functions defined on these spaces and suitably respecting these structures.
Mathematical chemistry [1] is the area of research engaged in novel applications of mathematics to chemistry; it concerns itself principally with the mathematical modeling of chemical phenomena. [2] Mathematical chemistry has also sometimes been called computer chemistry, but should not be confused with computational chemistry.
Examples of quantitative properties and qualitative phenomena that are explored with interatomic potentials include lattice parameters, surface energies, interfacial energies, adsorption, cohesion, thermal expansion, and elastic and plastic material behavior, as well as chemical reactions.
The spectrum of a linear operator that operates on a Banach space is a fundamental concept of functional analysis. The spectrum consists of all scalars λ {\displaystyle \lambda } such that the operator T − λ {\displaystyle T-\lambda } does not have a bounded inverse on X {\displaystyle X} .
Example of a localized Wannier function of titanium in barium titanate (BaTiO3) Although, like localized molecular orbitals, Wannier functions can be chosen in many different ways, [3] the original, [1] simplest, and most common definition in solid-state physics is as follows.