✦ LIBER ✦

On the consistent calculation of lattice dynamics using semiempirical potential functions

✍ Scribed by E. Huler; A. Warshel

Publisher: Elsevier Science
Year: 1975
Tongue: English
Weight: 452 KB
Volume: 8
Category: Article
ISSN: 0301-0104
DOI: 10.1016/0301-0104(75)80113-3

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

On the importance of size-consistency co

On the importance of size-consistency corrections in semiempirical MNDOC calculations

✍ Dieter Cremer; Walter Thiel 📂 Article 📅 1987 🏛 John Wiley and Sons 🌐 English ⚖ 268 KB

Energies obtained by configuration interaction calculations including all double excitations with regard to the Hartree-Fock reference determinant can empirically be corrected to size consistency using either the Langhoff-Davidson (LD) formula or a formula suggested by Pople, Seeger, and Krishnan (P

Self-consistent calculation of the diele

Self-consistent calculation of the dielectric function of a periodic lattice

✍ T. Lukes; D.J. Morgan; B. Nix 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 102 KB

Calculation of the f.i.r. absorption fre

Calculation of the f.i.r. absorption frequencies of polyethylene using a proved semiempirical potential function

✍ H.P. Grossmann; W. Frank 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 252 KB

Note on the calculation of electrostatic

Note on the calculation of electrostatic lattice potentials

✍ C.M. Fortuin 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 462 KB

The calculation of the normal coordinate

The calculation of the normal coordinates of molecular crystals using pairwise potential functions

✍ G. Taddei; H. Bonadeo; S. Califano 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 364 KB

A brief outline of a method for the calculation of the normal coordinates of mo1ecul.a.r crystals in the entire BrilloGn zone j! presented. Some results on .the lattice frequencies of crystalline benzene and naphthalene, cak \_...' culated using pair potential functions, are presented as ekmples. .-

Interpretation of energy-transfer experi

Interpretation of energy-transfer experiments by theoretical studies of model compounds using semiempirical potential functions. II. Monte Carlo calculations on oligopeptides

✍ Marc Leclerc; Samuel Premilat; Roger Guillard; Claire Renneboog-Squilbin; Anne E 📂 Article 📅 1977 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 625 KB

## Abstract The properties relevant to nonradiative energy transfer have been computed in the unperturbed chain model for oligopeptides composed of from 4 to 21 residues of the formula Tyr‐(Ala)~__n__~‐Tyr and Trp‐(__X__)~__n__~‐Tyr, __X__ being either Ala or Gly. A Monte Carlo method has been used