A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach-Reference-Cited by-同舟云学术

A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach

Published:2015-07-07 Issue:1 Volume:143 Page:014103
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Kido Kentaro^ORCID,Kasahara Kento,Yokogawa Daisuke,Sato Hirofumi

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4923007

Reference84 articles.

1. Rhodium-Catalyzed Oxidative 1:1, 1:2, and 1:4 Coupling Reactions of Phenylazoles with Internal Alkynes through the Regioselective Cleavages of Multiple C−H Bonds

2. Conformational Behavior and Aggregation of α-Synuclein in Organic Solvents: Modeling the Effects of Membranes

3. Solvent-induced frequency shifts in the infrared spectrum of acetonitrile in organic solvents

4. Solvatochromic Dyes as Solvent Polarity Indicators

5. QUANTUM MECHANICAL METHODS FOR ENZYME KINETICS

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