标题
A general forcefield for accurate phonon properties of metal–organic frameworks
作者
关键词
-
出版物
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 42, Pages 29316-29329
出版商
Royal Society of Chemistry (RSC)
发表日期
2016-09-30
DOI
10.1039/c6cp05106e
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Exploration of the mechanical behavior of metal organic frameworks UiO-66(Zr) and MIL-125(Ti) and their NH2 functionalized versions
- (2016) Pascal. G. Yot et al. DALTON TRANSACTIONS
- CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)
- (2016) Joshua Borycz et al. Journal of Physical Chemistry C
- Free Energy of Ligand Removal in the Metal–Organic Framework UiO-66
- (2016) Jessica K. Bristow et al. Journal of Physical Chemistry C
- Mechanisms of Heat Transfer in Porous Crystals Containing Adsorbed Gases: Applications to Metal-Organic Frameworks
- (2016) Hasan Babaei et al. PHYSICAL REVIEW LETTERS
- Vibrational fingerprint of the absorption properties of UiO-type MOF materials
- (2016) Andy Van Yperen-De Deyne et al. THEORETICAL CHEMISTRY ACCOUNTS
- QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks fromab initioinput
- (2015) Louis Vanduyfhuys et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- First principles phonon calculations in materials science
- (2015) Atsushi Togo et al. SCRIPTA MATERIALIA
- Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF
- (2014) Jessica K. Bristow et al. Journal of Chemical Theory and Computation
- Extension of the Universal Force Field to Metal–Organic Frameworks
- (2014) Matthew A. Addicoat et al. Journal of Chemical Theory and Computation
- Programming MOFs for water sorption: amino-functionalized MIL-125 and UiO-66 for heat transformation and heat storage applications
- (2013) Felix Jeremias et al. DALTON TRANSACTIONS
- MOF-FF - A flexible first-principles derived force field for metal-organic frameworks
- (2013) Sareeya Bureekaew et al. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
- Screening metal–organic frameworks for selective noble gas adsorption in air: effect of pore size and framework topology
- (2013) Marie V. Parkes et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Large-scale screening of hypothetical metal–organic frameworks
- (2011) Christopher E. Wilmer et al. Nature Chemistry
- NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
- (2010) M. Valiev et al. COMPUTER PHYSICS COMMUNICATIONS
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- First-principles phonon calculations of thermal expansion inTi3SiC2,Ti3AlC2, andTi3GeC2
- (2010) Atsushi Togo et al. PHYSICAL REVIEW B
- CHARMM: The biomolecular simulation program
- (2009) B. R. Brooks et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Screening of Metal−Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach
- (2009) A. Özgür Yazaydın et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- First-principles study of the structural and elastic properties of zirconia
- (2009) Giuseppe Fadda et al. PHYSICAL REVIEW B
- Mechanical Properties and Electronic Structures of Cotunnite TiO2
- (2008) Zhao Jian-Zhi et al. CHINESE PHYSICS LETTERS
- Origin of the exceptional negative thermal expansion in metal-organic framework-5Zn4O(1,4−benzenedicarboxylate)3
- (2008) W. Zhou et al. PHYSICAL REVIEW B
- Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
- (2008) John P. Perdew et al. PHYSICAL REVIEW LETTERS
Add your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload NowBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started