Elements and (first) principles in chemistry

First-Principles Analysis of Molecular Conduction Using Quantum Chemistry Software

We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green’s Function (NEGF) formalism to describe electronic transport under an applied bias. Standard quantum chemistry software is used to calculate the self-consistent field using density functional...

Ferroelectric surface chemistry: First-principles study of the PbTiO3 surface

Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. Ferroelectric surfaces provide a promising method for modifying surface reactions via an external electric field, w...

Colloid Chemistry; Principles and Applications

COLLOID CHEMISTRY; PRINCIPLES AND APPLICATIONS. By Jerome Alexander, M.Sc., Consulting Chemist and Chemical Engineer. Third Edition. D. Van Nostrand Company, Inc., New York, 1929. pp. X+270. The author's treatment of principles occupies 75 pages, practical applications are given I58 pages, and there is a brief appendix entitled Experimental Suggestions or Laboratory Manual. This division of spa...

Green Chemistry: Terminology and Principles

D. I. Mendeleev’s Concept of Chemical Elements and the Principles of Chemistry

Dmitrii Ivanovich Mendeleev (1834-1907) was primarily a chemist even though he later worked in many other fields. One of his most important contributions to chemistry was the discovery in 1869 of the periodic law of the chemical elements, which is still a fundamental concept in modern chemistry. In 1905, shortly before his death, he listed what he considered his four main contributions to scien...