A general forcefield for accurate phonon properties of metal–organic frameworks

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