Structural properties of metal-organic frameworks within the density-functional based tight-binding method

The Structure of Layered Covalent-Organic Frameworks

(2011) Binit Lukose et al.   CHEMISTRY-A EUROPEAN JOURNAL

Characterization of hydrogen/deuterium adsorption sites in nanoporous Cu–BTC by low-temperature thermal-desorption mass spectroscopy

(2011) Ivana Krkljus et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Asymmetric catalytic reactions by NbO-type chiral metal–organic frameworks

(2011) Kyung Seok Jeong et al.   Chemical Science

Theoretical Investigations on the Chemical Bonding, Electronic Structure, And Optical Properties of the Metal−Organic Framework MOF-5

(2010) Li-Ming Yang et al.   INORGANIC CHEMISTRY

Molecular chemisorption on open metal sites in Cu3(benzenetricarboxylate)2: A spatially periodic density functional theory study

(2010) Taku Watanabe et al.   JOURNAL OF CHEMICAL PHYSICS

A force field for dynamic Cu-BTC metal-organic framework

(2010) Lei Zhao et al.   JOURNAL OF MOLECULAR MODELING

First-Principles-Derived Force Field for Copper Paddle-Wheel-Based Metal−Organic Frameworks

(2010) Maxim Tafipolsky et al.   Journal of Physical Chemistry C

Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF

(2010) Lukáš Grajciar et al.   Journal of Physical Chemistry Letters

Ultrahigh Porosity in Metal-Organic Frameworks

(2010) H. Furukawa et al.   SCIENCE

On the reticular construction concept of covalent organic frameworks

(2010) Binit Lukose et al.   Beilstein Journal of Nanotechnology

A Mesoporous Metal–Organic Framework

(2009) Nicole Klein et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

High Proton Conductivity of One-Dimensional Ferrous Oxalate Dihydrate

(2009) Teppei Yamada et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Rational Designs for Highly Proton-Conductive Metal−Organic Frameworks

(2009) Masaaki Sadakiyo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density-functional based tight-binding: an approximate DFT method

(2009) Augusto F. Oliveira et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Transported into fuel cells

(2009) Hiroshi Kitagawa   Nature Chemistry

Fullerene-like Mo(W)1−xRexS2Nanoparticles

(2008) Francis Leonard Deepak et al.   Chemistry-An Asian Journal

Revised Basis Sets for the LANL Effective Core Potentials

(2008) Lindsay E. Roy et al.   Journal of Chemical Theory and Computation

Guest-Dependent High Pressure Phenomena in a Nanoporous Metal−Organic Framework Material

(2008) Karena W. Chapman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An Accurate Force Field Model for the Strain Energy Analysis of the Covalent Organic Framework COF-102

(2008) Rochus Schmid et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Amino acids with an intermolecular proton bond as proton storage site in bacteriorhodopsin

(2008) P. Phatak et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA