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The Vienna Ab initio Simulation Package, better known as VASP, is a package written primarily in Fortran for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set. [2]
22323 Ensembl ENSG00000125753 ENSMUSG00000030403 UniProt P50552 P70460 RefSeq (mRNA) NM_001008736 NM_003370 NM_001282021 NM_001282022 NM_009499 RefSeq (protein) NP_003361 NP_001268950 NP_001268951 NP_033525 Location (UCSC) Chr 19: 45.51 – 45.53 Mb Chr 7: 18.99 – 19.01 Mb PubMed search Wikidata View/Edit Human View/Edit Mouse Vasodilator-stimulated phosphoprotein is a protein that in humans ...
The XANES energy region [3] extends between the edge region and the EXAFS region over a 50-100 eV energy range around the core level x-ray absorption threshold. Before 1980 the XANES region was wrongly assigned to different final states: a) unoccupied total density of states, or b) unoccupied molecular orbitals (kossel structure) or c) unoccupied atomic orbitals or d) low energy EXAFS ...
Three regions of XAS data. Extended X-ray absorption fine structure (EXAFS), along with X-ray absorption near edge structure (), is a subset of X-ray absorption spectroscopy ().
Michael Polanyi, FRS (11 March 1891 – 22 February 1976) was a Hungarian polymath, who made theoretical contribution to physical chemistry, economics, and philosophy.. Polanyi was a well known theoretical chemist who contributed to the chemistry field through three main areas of study: adsorption of gases on solids, x-ray structure analysis of the properties of solids, and the rate of ...
Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.
The Car–Parrinello method is a type of molecular dynamics, usually employing periodic boundary conditions, planewave basis sets, and density functional theory, proposed by Roberto Car and Michele Parrinello in 1985 while working at SISSA, [1] who were subsequently awarded the Dirac Medal by ICTP in 2009.
Adsorption is the adhesion [1] of atoms, ions or molecules from a gas, liquid or dissolved solid to a surface. [2] This process creates a film of the adsorbate on the surface of the adsorbent. This process differs from absorption, in which a fluid (the absorbate) is dissolved by or permeates a liquid or solid (the absorbent). [3]