✦ LIBER ✦

Ab initio mo studies of the decomposition of energetic materials. I. Hydrogen transfer in tnt and in model systems

✍ Scribed by James R. Cox; Ian H. Hillier

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 609 KB
Volume: 124
Category: Article
ISSN: 0301-0104
DOI: 10.1016/0301-0104(88)85080-8

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

AB initio studies of hydrogen exchange a

AB initio studies of hydrogen exchange and abstraction in the H + CH4 system

✍ S. Ehrenson; M.D. Newton 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 707 KB

Infrared and ab initio studies of hydrog

Infrared and ab initio studies of hydrogen bonding and proton transfer in the complexes formed by pyrazoles

✍ J.P. Castaneda; G.S. Denisov; S.Yu. Kucherov; V.M. Schreiber; A.V. Shurukhina 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 549 KB

The results of experimental studies and quantum mechanical calculations of vibrational spectra and structure of hydrogen bonded complexes formed by pyrazole (P) and 3,5-dimethylpyrazole (DMP) are presented. IR spectra of pyrazoles in solutions, gas phase, and solid state have been investigated in wi

Cooperative effects in extended hydrogen

Cooperative effects in extended hydrogen bonded systems involving OH groups. Ab initio studies of the cyclic S4 water tetramer

✍ J. E. H. Koehler; W. Saenger; B. Lesyng 📂 Article 📅 1987 🏛 John Wiley and Sons 🌐 English ⚖ 858 KB

The additional energy stabilization due to cooperative effects was calculated in extended hydrogen bonded systems O-H..\*O-H.-.O-H with unidirectional (homodromic) orientation of the 0-H groups. A b initio restricted Hartree Fock, MP2 and MP3 calculations with geometry optimization and BSSE correcti

The electronic states and Lewis acidity

The electronic states and Lewis acidity of surface aluminum atoms in γ-Al2O3 model cluster: An ab initio MO study

✍ Hiroto Tachikawa; Takeshi Tsuchida 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 457 KB

The electronic states of the surface and bulk aluminum ions in y-Al,O, have been determined by using ab initio molecular orbital (MO) method. As bulk and surface models of y-AlzOs, [Al(OH),J3-" and [Al(OH),\_,]4-" (n=4, 6) clusters for one-unit model and [A120(OH>,,J4-" and [A120(OH),\_2]6-m (m=6, 1

Model studies of interactions between am

Model studies of interactions between amino acids and carboxylic acids: a pcilo mo study of the effects of hydration on hydrogen bonding and proton transfer in the system acetic acid - imidazole

✍ Milan Remko; Ludovit Krasnec 📂 Article 📅 1980 🏛 Elsevier Science ⚖ 480 KB

The semi-empirical PCILO (Perturbative Configuration Interaction using Localized Orbitals) method has been used to study intermolecular hydrogen bonding and proton transfer in the acetic acid -imidazole system. The effect of specific hydration on the proton potential functions was investigated (with

Transition structure and reactive comple

Transition structure and reactive complexes for hydride transfer in an isoalloxazine-nicotinamide complex. On the catalytic mechanism of glutathione reductase. An ab initio MO SCF study

✍ W. Diaz; J.M. Aullo; M. Paulino; O. Tapia 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 830 KB