Open Accessw17_mnccatalysis: Investigation of Structure and Reactivity Relationship in M-N-C Type Catalysts using Density Functional Tight Binding
Author(s) -
Christian F. A. Negre,
Ivana Gonzales
Publication year - 2019
Publication title -
osti oai (u.s. department of energy office of scientific and technical information)
Language(s) - English
Resource type - Reports
DOI - 10.2172/1499320
Subject(s) - density functional theory , reactivity (psychology) , basis set , tight binding , set (abstract data type) , type (biology) , basis (linear algebra) , range (aeronautics) , electronic structure , materials science , computational chemistry , chemistry , molecular physics , computer science , mathematics , geometry , geology , paleontology , programming language , medicine , alternative medicine , pathology , composite material
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