✦ LIBER ✦

First-principles and classical molecular dynamics simulation of shocked polymers

✍ Scribed by Mattsson, Thomas R.; Lane, J. Matthew D.; Cochrane, Kyle R.; Desjarlais, Michael P.; Thompson, Aidan P.; Pierce, Flint; Grest, Gary S.

Book ID: 119972354
Publisher: The American Physical Society
Year: 2010
Tongue: English
Weight: 246 KB
Volume: 81
Category: Article
ISSN: 1098-0121
DOI: 10.1103/PhysRevB.81.054103

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

First-principles molecular dynamics simu

First-principles molecular dynamics simulation of liquid

✍ Wijs, G A de; Pastore, G; Selloni, A; Lugt, W van der 📂 Article 📅 1996 🏛 Institute of Physics 🌐 English ⚖ 267 KB

First principles molecular dynamics simu

First principles molecular dynamics simulation of liquid rubidium

✍ Benedito José Costa Cabral; José Luís Martins 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 380 KB

Polyamorphic transformation of silicon i

Polyamorphic transformation of silicon in first-principles molecular-dynamics simulation

✍ Tetsuya Morishita 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 239 KB

Thermal decomposition behaviour of RDX b

Thermal decomposition behaviour of RDX by first-principles molecular dynamics simulation

✍ Xu, Jingcheng; Zhao, Jijun; Sun, Lizhong 📂 Article 📅 2008 🏛 Taylor and Francis Group 🌐 English ⚖ 281 KB

A first principles molecular dynamics si

A first principles molecular dynamics simulation of the hydrated magnesium ion

✍ Felice C. Lightstone; Eric Schwegler; Randolph Q. Hood; François Gygi; Giulia Ga 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 146 KB

First-principles molecular dynamics simu

First-principles molecular dynamics simulation of water dissociation on TiO2 (110)

✍ P.J.D. Lindan; N.M. Harrison; J.M. Holender; M.J. Gillan 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 564 KB

We have performed first-principles molecular dynamics calculations of water adsorption on TiO2 (110). We find that dissociative adsorption occurs at the fivefold-coordinated Ti site resulting in the formation of two types of hydroxyl group. The vibrational spectra calculated from this hydroxylated s