Literature DB >> 26270792

Molecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole moments.

J A Pople, M Gordon.   

Abstract

Year:  1967        PMID： 26270792     DOI： 10.1021/ja00993a001

Source DB:  PubMed          Journal:  J Am Chem Soc        ISSN： 0002-7863            Impact factor:   15.419


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  9 in total

1.  Charge calculations in molecular mechanics. IX. A general parameterisation of the scheme for saturated halogen, oxygen and nitrogen compounds.

Authors:  R J Abraham; G H Grant
Journal:  J Comput Aided Mol Des       Date:  1992-06       Impact factor: 3.686

2.  Calculations of the charge distribution in dodecyltrimethylammonium: a quantum chemical investigation.

Authors:  Benoît Minisini; Sylvain Chavand; Rudolph Barthelery; François Tsobnang
Journal:  J Mol Model       Date:  2009-11-19       Impact factor: 1.810

3.  Natural bond orbital/natural J-coupling study of vicinal couplings.

Authors:  José M García de la Vega; Jesús San Fabián
Journal:  J Mol Model       Date:  2014-06-20       Impact factor: 1.810

4.  Molecular orbital studies on the conformations of bicuculline and -hydroxy GABA.

Authors:  L B Kier; J M George
Journal:  Experientia       Date:  1973-04-15

5.  Multi-stimuli responsive luminescent azepane-substituted β-diketones and difluoroboron complexes.

Authors:  Fang Wang; Christopher A DeRosa; Margaret L Daly; Daniel Song; Cassandra L Fraser
Journal:  Mater Chem Front       Date:  2017-05-25

6.  Towards understanding the decomposition/isomerism channels of stratospheric bromine species: ab initio and quantum topology study.

Authors:  Saadullah G Aziz; Abdulrahman O Alyoubi; Shaaban A Elroby; Osman I Osman; Rifaat H Hilal
Journal:  Int J Mol Sci       Date:  2015-03-25       Impact factor: 5.923

7.  Prediction of •OH-Initiated and •NO3-Initiated Transformation Products of Polycyclic Aromatic Hydrocarbons by Electronic Structure Approaches.

Authors:  Xue Mei Chen; Hao-Ran Li; Xi Lai Feng; Hao-Tong Wang; Xu-Hui Sun
Journal:  ACS Omega       Date:  2022-07-13

8.  Heteroaromatic π-stacking energy landscapes.

Authors:  Roland G Huber; Michael A Margreiter; Julian E Fuchs; Susanne von Grafenstein; Christofer S Tautermann; Klaus R Liedl; Thomas Fox
Journal:  J Chem Inf Model       Date:  2014-05-09       Impact factor: 4.956

9.  Management of transition dipoles in organic hole-transporting materials under solar irradiation for perovskite solar cells.

Authors:  Song Ah Ok; Bonghyun Jo; Sivaraman Somasundaram; Hwi Je Woo; Dae Woon Lee; Zijia Li; Bong-Gi Kim; Jong H Kim; Young Jae Song; Tae Kyu Ahn; Sanghyuk Park; Hui Joon Park
Journal:  Nat Commun       Date:  2018-10-31       Impact factor: 14.919
  9 in total

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