𝔖 Bobbio Scriptorium
✦   LIBER   ✦

AB initio and semiempirical molecular orbital studies on cytosine and N(4)-hydroxycytosine

✍ Scribed by Michael H. Palmer; J.Ross Wheeler; Józef S. Kwiatkowski; Bogdan Lesyng


Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
923 KB
Volume
92
Category
Article
ISSN
0022-2860

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

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

Comparative study between ab initio and
✍ 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

Ab initio molecular orbital calculations
✍ O.P. Strausz; R.K. Gosavi; H.E. Gunning 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 322 KB

Ab initlo double zeta quality SCF MO calculations were carried out on the total energies of the lowest singlet states of oviranylidene and ethynol with full geometrical optimization. The lowest energy paths and energy barrters for the isomertzation of oxiranylidene to ketene and to formylmethylene w

Ab initio molecular orbital studies for
✍ Peter J. Gardner; Steve R. Preston; Rachel Siertsema; Derek Steele 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 972 KB

## Abstract Using a 6‐311G\*\* basis set with estimation of correlation energy at the MP2 level, structural and energetic data for 40 molecular species containing magnesium have been calculated. For about half the species studied, further energetic data were obtained using Pople's G2 method. Enthal

Ab initio molecular orbital studies of n
✍ Ikchoon Lee; Chang Kon Kim; Bon-Su Lee 📂 Article 📅 1995 🏛 John Wiley and Sons 🌐 English ⚖ 636 KB

## Abstract __Ab initio__ molecular orbital (__MO__) calculations are carried out on the nonidentity allyl transfer processes, X^−^ + CH~2~CHCH~2~Y ⇌ CH~2~CHCH~2~ X + Y^−^, with X^−^ = H, F, and Cl and Y = H, NH~2~, OH, F, PH~2~, SH, and Cl. The Marcus equation applies well to the allyl transfer re