✦ LIBER ✦

Molecular Dynamics Simulation of Benzene Diffusion in MOF-5: Importance of Lattice Dynamics

✍ Scribed by Saeed Amirjalayer; Maxim Tafipolsky; Rochus Schmid

Publisher: John Wiley and Sons
Year: 2007
Tongue: English
Weight: 542 KB
Volume: 46
Category: Article
ISSN: 0044-8249
DOI: 10.1002/anie.200601746

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Molecular dynamics simulation of a poly(

Molecular dynamics simulation of a poly(oxyethylene) chain dissolved in benzene

✍ M. Depner; B.L. Schürmann 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 598 KB

Molecular dynamics simulations of pure benzene and a poly(oxyethy1ene) chain in benzene are performed. The simulation of pure benzene is found to agree excellently with previous simulations despite using a different force field. A comparison is made between the results of simulations of the poly(oxy

Molecular dynamics simulation of cellobi

Molecular dynamics simulation of cellobiose in water

✍ B.J. Hardy; A. Sarko 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 953 KB

The conformational behavior of cellobiose was studied by molecular dynamics simulation in a periodic box of waters. Several different initial conformations were used and the results compared with equivalent vacuum simulations. The average positions and rms fluctuations within single torsional confor

Electrolysis of Water in the Diffusion L

Electrolysis of Water in the Diffusion Layer: First-Principles Molecular Dynamics Simulation

✍ M. Sc. Florian Hofbauer; Prof. Dr. Irmgard Frank 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 669 KB

## Abstract With Car–Parrinello molecular dynamics simulations the elementary reaction steps of the electrolysis of bulk water are investigated. To simulate the reactions occurring near the anode and near the cathode, electrons are removed or added, respectively. The study focuses on the reactions

Molecular Simulation Study of Hexane Dif

Molecular Simulation Study of Hexane Diffusion in Dynamic Metal-Organic Frameworks

✍ Chunyu XUE; Chongli ZHONG 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 335 KB 👁 1 views

Molecular Dynamics Simulations of CN− Dy

Molecular Dynamics Simulations of CN− Dynamics and Spectroscopy in Myoglobin

✍ Jonas Danielsson; Markus Meuwly 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 229 KB 👁 1 views

Molecular dynamics simulation of a polym

Molecular dynamics simulation of a polymer chain in solution by collisional dynamics method

✍ LEMAK, A. S.; BALABAEV, N. K. 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 834 KB

This article describes the collisional dynamics (CD) method adapted for molecules with geometrical constraints within a description using Cartesian coordinates for the atoms. In the CD method, stochastic collisions with virtual particles are included in usual molecular dynamics simulations to couple