## Abstract In our attempts to achieve a detailed understanding of protein–silica interactions at an atomic level we have, as a first step, simulated a small system consisting of one alanine in different protonation states, and a hydroxylated silica surface, using a first‐principles molecular‐dynam
✦ LIBER ✦
First-Principles Interatomic Potential of Silica Applied to Molecular Dynamics
✍ Scribed by Tsuneyuki, S.; Tsukada, M.; Aoki, H.; Matsui, Y.
- Book ID
- 111879128
- Publisher
- The American Physical Society
- Year
- 1988
- Tongue
- English
- Weight
- 337 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0031-9007
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Investigating Alanine–Silica Interaction
Investigating Alanine–Silica Interaction by Means of First-Principles Molecular-Dynamics Simulations
✍
Marco Nonella; Stefan Seeger
📂
Article
📅
2008
🏛
John Wiley and Sons
🌐
English
⚖ 673 KB
First-principles molecular-dynamics simu
✍
Pöhlmann, Markus; Benoit, Magali; Kob, Walter
📂
Article
📅
2004
🏛
The American Physical Society
🌐
English
⚖ 240 KB
Molecular dynamics simulation of interfa
✍
Dongwei Ren; Jinquan Xu
📂
Article
📅
2010
🏛
Elsevier Science
🌐
English
⚖ 660 KB
The interfacial molecular structure of materials with different lattice constants is simulated by using the method of molecular dynamics (MD). Potential of modified analytical embedded atom method (MAEAM) is used for non-interfacial atoms. To simulate the state of interfacial atoms, further modifica
First principles molecular dynamics simu
✍
Ni Sun; Lars Stixrude; Nico de Koker; Bijaya B. Karki
📂
Article
📅
2011
🏛
Elsevier Science
🌐
English
⚖ 746 KB
-alumina from interatomic potential and
✍
Paglia, Gianluca; Rohl, Andrew L.; Buckley, Craig E.; Gale, Julian D.
📂
Article
📅
2005
🏛
The American Physical Society
🌐
English
⚖ 553 KB
A molecular dynamics study on Rh3+hydrat
✍
José M. Martínez; Patrick J. Merkling; Rafael R. Pappalardo; Keith Refson; Enriq
📂
Article
📅
2003
🏛
Springer
🌐
English
⚖ 371 KB