Electronic States ofPara‐Benzoquinone. II. Calculation of the Energy Levels by a Semiempirical Molecular Orbital Method Including Configuration Interaction

Electronic States of para-Benzoquinone. I. Calculation of the Energy Levels by a Semi-empirical Molecular Orbital Method Neglecting Configuration Interaction

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.30.168 ◽

1957 ◽

Vol 30 (2) ◽

pp. 168-177 ◽

Cited By ~ 46

Author(s):

Tosinobu Anno ◽

Ikuo Matubara ◽

Akira Sadô

Keyword(s):

Molecular Orbital ◽

Configuration Interaction ◽

Energy Levels ◽

Electronic States ◽

Orbital Method ◽

Semi Empirical

Calculation on the Electronic States of the Formaldehyde Molecule by a Semiempirical Molecular Orbital Method

The Journal of Chemical Physics ◽

10.1063/1.1743625 ◽

1957 ◽

Vol 26 (6) ◽

pp. 1759-1760 ◽

Cited By ~ 17

Author(s):

Tosinobu Anno ◽

Akira Sadô

Keyword(s):

Molecular Orbital ◽

Electronic States ◽

Orbital Method ◽

Formaldehyde Molecule ◽

Extension of the PDDG/PM3 Semiempirical Molecular Orbital Method to Sulfur, Silicon, and Phosphorus

Journal of Chemical Theory and Computation ◽

10.1021/ct0500287 ◽

2005 ◽

Vol 1 (5) ◽

pp. 817-823 ◽

Cited By ~ 50

Author(s):

Ivan Tubert-Brohman ◽

Cristiano Ruch Werneck Guimarães ◽

William L. Jorgensen

Keyword(s):

Molecular Orbital ◽

Orbital Method ◽

Sulfur Silicon ◽

Solvatochromic Shifts of Uracil and Cytosine Using a Combined Multireference Configuration Interaction/Molecular Dynamics Approach and the Fragment Molecular Orbital Method†

The Journal of Physical Chemistry A ◽

10.1021/jp901601u ◽

2009 ◽

Vol 113 (45) ◽

pp. 12396-12403 ◽

Cited By ~ 47

Author(s):

Kurt A. Kistler ◽

Spiridoula Matsika

Keyword(s):

Molecular Dynamics ◽

Molecular Orbital ◽

Configuration Interaction ◽

Orbital Method ◽

Fragment Molecular Orbital ◽

Solvatochromic Shifts

An optimum strategy for solution chemistry using semiempirical molecular orbital method: Importance of description of charge distribution

Journal of Computational Chemistry ◽

10.1002/jcc.21416 ◽

2009 ◽

pp. NA-NA ◽

Cited By ~ 2

Author(s):

Norio Takenaka ◽

Yoshiyuki Koyano ◽

Yukinori Nakagawa ◽

Masataka Nagaoka

Keyword(s):

Charge Distribution ◽

Molecular Orbital ◽

Solution Chemistry ◽

Orbital Method ◽

Optimum Strategy ◽

An optimum strategy for solution chemistry using semiempirical molecular orbital method. II. Primary importance of reproducing electrostatic interaction in the QM/MM framework

Journal of Computational Chemistry ◽

10.1002/jcc.21558 ◽

2010 ◽

Vol 31 (14) ◽

pp. 2628-2641 ◽

Cited By ~ 2

Author(s):

Yoshiyuki Koyano ◽

Norio Takenaka ◽

Yukinori Nakagawa ◽

Masataka Nagaoka

Keyword(s):

Molecular Orbital ◽

Electrostatic Interaction ◽

Solution Chemistry ◽

Orbital Method ◽

Optimum Strategy ◽

Study of a Dielectric Constant Due to Electronic Polarization Using a Semiempirical Molecular Orbital Method I

Japanese Journal of Applied Physics ◽

10.1143/jjap.40.4829 ◽

2001 ◽

Vol 40 (Part 1, No. 8) ◽

pp. 4829-4836 ◽

Cited By ~ 13

Author(s):

Kotaro Yamada ◽

Atsushi Saiki ◽

Hiroyuki Sakaue ◽

Shoso Shingubara ◽

Takayuki Takahagi

Keyword(s):

Dielectric Constant ◽

Molecular Orbital ◽

Orbital Method ◽

Electronic Polarization ◽

Calculation on the Electronic States of the Acrolein Molecule by the Semi-Empirical Molecular Orbital Method

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.34.6 ◽

1961 ◽

Vol 34 (1) ◽

pp. 6-8 ◽

Cited By ~ 17

Author(s):

K\={o}z\={o} Inuzuka

Keyword(s):

Molecular Orbital ◽

Electronic States ◽

Orbital Method ◽

Semi Empirical

The Calculation of the Energy Levels of Acetaldehyde by a Semi-empirical Molecular Orbital Method Including the Hyperconjugation Effect

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.36.1045 ◽

1963 ◽

Vol 36 (8) ◽

pp. 1045-1047 ◽

Cited By ~ 9

Author(s):

K\={o}z\={o} Inuzuka

Keyword(s):

Molecular Orbital ◽

Energy Levels ◽

Orbital Method ◽

Semi Empirical

Gag Protein Hydrolysis Mechanism by HIV-1 Protease. Investigation by Semiempirical Molecular Orbital Method.

NIPPON KAGAKU KAISHI ◽

10.1246/nikkashi.1997.260 ◽

1997 ◽

pp. 260-266

Author(s):

Noriaki OKIMOTO ◽

Minoru MAKIYAMA ◽

Masayuki HATA ◽

Minoru TSUDA

Keyword(s):

Molecular Orbital ◽

Orbital Method ◽

Protein Hydrolysis ◽

Gag Protein ◽

Hydrolysis Mechanism ◽

Hiv 1 ◽