✦ LIBER ✦

Non-bonded interactions in the enumeration of normal hydrocarbon conformations

✍ Scribed by Patrick Tevlin; Sean Lafleur; L.E.H. Trainor

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 299 KB
Volume: 122
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)87274-2

No coin nor oath required. For personal study only.

✦ Synopsis

The principal non-bonded inwraclion uirhia the chain (the '-penlane eTIectS') is accounred lor simply. By a simple smristically mechanical c;rlculntion wr demons~rale chat rhs psnmne rfrcct is more imponan[ than prc~~iously hrlicvcd in determining the thermally accessible conrormaCons or a hydrocarbon chain.

📜 SIMILAR VOLUMES

P. Tevlin, S. Lafleur and L.E.H. Trainor

P. Tevlin, S. Lafleur and L.E.H. Trainor, Non-bonded interactions in the enumeration of normal hydrocarbon conformations, Chem. Phys. Letters 122 (1985) 581

📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 38 KB

An algorithm for the enumeration of bond

An algorithm for the enumeration of bonding and antibonding MO's in conjugated hydrocarbons

✍ Ivan Gutman 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 263 KB

The non-bonded interactions in D-glucose

The non-bonded interactions in D-glucose and β-maltose: an ab initio study of conformations produced by empirical force-field calculations

✍ Steen Melberg; Kjeld Rasmussen; Raimondo Scordamaglia; Camillo Tosi 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 917 KB

The effect of non-bonded attractive elec

The effect of non-bonded attractive electronic (anomeric) interactions on conformation and geometry of organic phosphates and thiophosphates

✍ P. van Nuffel; C. Van Alsenoy; A.T.H. Lenstra; H.J. Geise 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 570 KB

The Interaction of Non-bonding Orbitals

The Interaction of Non-bonding Orbitals in Dicarbonyls: Ab Initio Results on Glyoxal

✍ T.-K. Ha; W. Hug 📂 Article 📅 1971 🏛 John Wiley and Sons 🌐 German ⚖ 176 KB

A simple algorithm to accelerate the com

A simple algorithm to accelerate the computation of non-bonded interactions in cell-based molecular dynamics simulations

✍ Pedro Gonnet 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 149 KB

## Abstract Cell lists are ubiquitous in molecular dynamics simulations—be it for the direct computation of short‐range inter‐atomic potentials, the short‐range direct part of a long‐range interaction or for the periodic construction of Verlet lists. The conventional approach to computing pairwise