✦ LIBER ✦

Some aspects of scaling factor calculations for quantum-mechanical molecular force fields

✍ Scribed by Yu. N. Panchenko; Ch. W. Bock; G. R. De Maré

Publisher: SP MAIK Nauka/Interperiodica
Year: 2005
Tongue: English
Weight: 126 KB
Volume: 46
Category: Article
ISSN: 0022-4766
DOI: 10.1007/s10947-006-0008-2

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Some aspects of scaling the molecular qu

Some aspects of scaling the molecular quantum mechanical force field

✍ Vladimir I. Pupyshev; Nikolai F. Stepanov; Sergei V. Krasnoshchiokov; George R. 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 518 KB

Advantages of scaled quantum mechanical

Advantages of scaled quantum mechanical molecular force fields

✍ Yu.N. Panchenko; G.R. De Maré; N.F. Stepanov 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 357 KB

Transferability of quantum mechanical fo

Transferability of quantum mechanical force field scale factors between conjugated hydrocarbons

✍ Ch.W. Bock; R. McDiarmid; Yu.N. Panchenko; V.I. Pupyshev; S.V. Krasnoshchiokov 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 946 KB

Molecular force fields of uracil and thy

Molecular force fields of uracil and thymine, through neutron inelastic scattering experiments and scaled quantum mechanical calculations

✍ A. Aamouche; G. Berthier; C. Coulombeau; J.P. Flament; M. Ghomi; C. Henriet; H. 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 951 KB

Calculation of molecular vibrations: Sel

Calculation of molecular vibrations: Selective scaling factors for semiempirical force constants

✍ Grunenberg, J.; Herges, R. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 238 KB 👁 1 views

The complete force constant matrices of a set of 50 aliphatic and aromatic hydrocarbons are calculated at the density functional theory Ž . B3LYPr6᎐31 q G d, p and semiempirical PM3 levels of theory. After transformation from Cartesian to nonredundant internal coordinates, the errors in the semiempi

A point-charge force field for molecular

A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations

✍ Yong Duan; Chun Wu; Shibasish Chowdhury; Mathew C. Lee; Guoming Xiong; Wei Zhang 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 505 KB