✦ LIBER ✦

Use of the bond-projected superposition principle in determining the conditional probabilities of orbital events in molecular fragments

✍ Scribed by Roman F. Nalewajski

Publisher: Springer
Year: 2010
Tongue: English
Weight: 215 KB
Volume: 49
Category: Article
ISSN: 0259-9791
DOI: 10.1007/s10910-010-9766-3

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

On the use of the character projection o

On the use of the character projection operator in the determination of the symmetry of molecular orbitals and in the construction of hybrid bond orbitals

✍ Zelek S. Herman 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 177 KB 👁 2 views

The utility of the character projection operator in determining the symmetry of molecular orbitals and in the construction of hybrid bond orbitals is discussed. Examples from the author's work are mentioned. These are topics which this author discussed in detail with Jean-Louis Calais during the pas

Interaction of food resources and landsc

Interaction of food resources and landscape structure in determining the probability of patch use by carnivores in fragmented landscapes

✍ Alessio Mortelliti; Luigi Boitani 📂 Article 📅 2007 🏛 Springer 🌐 English ⚖ 323 KB

Importance of CH/π hydrogen bonds in rec

Importance of CH/π hydrogen bonds in recognition of the core motif in proline-recognition domains: An Ab initio fragment molecular orbital study

✍ Tomonaga Ozawa; Kosuke Okazaki; Kazuo Kitaura 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 372 KB 👁 1 views

## Abstract We examined CH/π hydrogen bonds in protein/ligand complexes involving at least one proline residue using the __ab initio__ fragment molecular orbital (FMO) method and the program CHPI. FMO calculations were carried out at the Hartree–Fock (HF)/6‐31G\*, HF/6‐31G\*\*, second‐order Møller–

Measurements of the probability for 1 s?

Measurements of the probability for 1 s? excitation in very heavy ion-atom-collisions and determination of the binding energy of the 1 ? molecular orbital

✍ Behncke, H. -H. ;Liesen, D. ;Hagmann, S. ;Mokler, P. H. ;Armbruster, P. 📂 Article 📅 1978 🏛 Springer 🌐 English ⚖ 335 KB

An analysis of the through bond interact

An analysis of the through bond interaction using the localised molecular orbitals—III : Long range effect of lone pair orbital to the optical rotatory strength of the carbonyl n-π* transition in 3-ketopiperidines

✍ Akira Imamura; Kimihiko Hirao 📂 Article 📅 1979 🏛 Elsevier Science 🌐 French ⚖ 692 KB

Use of molecular dynamics simulations wi

Use of molecular dynamics simulations with ab initio SCF calculations for the determination of the deuterium quadrupole coupling constant in liquid water and bond lengths in ice

✍ Rolf Eggenberger; Stefan Gerber; Hanspeter Huber; Debra Searles; Marc Welker 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 757 KB

The deuterium quadrupole coupling constant and asymmetry parameter in heavy water were determined using ab initio SCF calculations. Snapshots from a molecular dynamics simulation were used to give liquid water cluster configurations and the influence of simulation parameters on the quadrupole coupli