The semiempirical PM5 method has been used to calculate fully optimized structures of magnesium-bacteriochlorin, magnesium-chlorin, magnesium-porphin, mesochlorophyll a, chlorophylls a, b, c(1), c(2), c(3), and d, and bacteriochlorophylls a, b, c, d, e, f, g, and h with all homologous structures. Ha
✦ LIBER ✦
Polycarbonitrile: A semiempirical, ab initio and density functional study of molecular stability
✍ Scribed by Jordan Del Nero; Bernardo Laks; Rogério Custodio
- Book ID
- 117540996
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 227 KB
- Volume
- 85
- Category
- Article
- ISSN
- 0379-6779
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Semiempirical PM5 molecular orbital stud
✍
Juha Linnanto; Jouko Korppi-Tommola
📂
Article
📅
2003
🏛
John Wiley and Sons
🌐
English
⚖ 152 KB
👁 1 views
Ab initio and density functional study o
✍
M.I. Catarino; B.J.Costa Cabral; M.L. Costa
📂
Article
📅
1997
🏛
Elsevier Science
🌐
English
⚖ 610 KB
Hydrolysis of adenosine. A semiempirical
✍
Matti Hotokka; Harri Lönnberg
📂
Article
📅
1996
🏛
Elsevier Science
🌐
English
⚖ 851 KB
Ab initio molecular study of hydrogen pe
✍
J.A Dobado; José Molina Molina; Dolores Portal Olea
📂
Article
📅
1998
🏛
Elsevier Science
🌐
English
⚖ 100 KB
Ab initio and density functional study o
✍
Donglai Wang; Xiaoping Sun; Guang Xin; Dongyan Hou
📂
Article
📅
2010
🏛
Elsevier Science
🌐
English
⚖ 596 KB
Comparative study between ab initio and
Comparative study between ab initio and semiempirical electrostatic potentials on molecular surfaces
✍
Ibon Alkorta; Hugo O. Villar; Gustavo A. Arteca
📂
Article
📅
1993
🏛
John Wiley and Sons
🌐
English
⚖ 883 KB
## Abstract The electrostatic potentials of 21 molecules containing different functional groups has been computed at the __ab initio__ RHF/6‐31G\* level on a series of solvent accessible surfaces and compared with MNDO, AM1, and PM3‐derived pontentials. We analyzed in detail the distribution of ele