What can pKa and NBO charges of the ligands tell us about the water and thermal stability of metal organic frameworks?

Metal-Organic Frameworks Capable of Healing at Low Temperatures

(2013) Ziguang Chen et al.   ADVANCED MATERIALS

Hybrid Bimetallic Metal–Organic Frameworks: Modulation of the Framework Stability and Ultralarge CO2 Uptake Capacity

(2013) Xiaokai Song et al.   INORGANIC CHEMISTRY

Porous metal–organic frameworks with high stability and selective sorption for CO2 over N2

(2013) Chao Hou et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Supramolecular interactions impacting on the water stability of tubular metal–organic frameworks

(2013) Marco Taddei et al.   RSC Advances

Stability and Hydrolyzation of Metal Organic Frameworks with Paddle-Wheel SBUs upon Hydration

(2012) Kui Tan et al.   CHEMISTRY OF MATERIALS

Tailor-Made Metal-Organic Frameworks from Functionalized Molecular Building Blocks and Length-Adjustable Organic Linkers by Stepwise Synthesis

(2012) Ya-Qian Lan et al.   CHEMISTRY-A EUROPEAN JOURNAL

Coordination polymers, metal–organic frameworks and the need for terminology guidelines

(2012) Stuart R. Batten et al.   CRYSTENGCOMM

An unusual double T5(2) water tape trapped in silver(i) coordination polymer hosts: influence of the solvent on the assembly of Ag(i)-4,4′-bipyridine chains with trans-cyclohexanedicarboxylate and their luminescent properties

(2012) Ting Li et al.   DALTON TRANSACTIONS

Assessment of hydrogen storage by physisorption in porous materials

(2012) Moises Bastos-Neto et al.   Energy & Environmental Science

Effect of Water Adsorption on Retention of Structure and Surface Area of Metal–Organic Frameworks

(2012) Paul M. Schoenecker et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Theory of Late-Transition-Metal Alkyl and Heteroatom Bonding: Analysis of Pt, Ru, Ir, and Rh Complexes

(2012) Deepa Devarajan et al.   INORGANIC CHEMISTRY

Hydrogen storage in hybrid nanostructured carbon/palladium materials: Influence of particle size and surface chemistry

(2012) Philippe Dibandjo et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

A reliable and efficient first principles-based method for predicting pKavalues. 4. organic bases

(2012) Shuming Zhang   JOURNAL OF COMPUTATIONAL CHEMISTRY

First Principles pKa Calculations on Carboxylic Acids Using the SMD Solvation Model: Effect of Thermodynamic Cycle, Model Chemistry, and Explicit Solvent Molecules

(2012) Catherine C. R. Sutton et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Highly Selective CO2 Uptake in Uninodal 6-Connected “mmo” Nets Based upon MO42– (M = Cr, Mo) Pillars

(2012) Mona H. Mohamed et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Adjusting the Stability of Metal–Organic Frameworks under Humid Conditions by Ligand Functionalization

(2012) Himanshu Jasuja et al.   LANGMUIR

Kinetic Water Stability of an Isostructural Family of Zinc-Based Pillared Metal–Organic Frameworks

(2012) Himanshu Jasuja et al.   LANGMUIR

Tuning the moisture stability of metal–organic frameworks by incorporating hydrophobic functional groups at different positions of ligands

(2011) Deyun Ma et al.   CHEMICAL COMMUNICATIONS

Porous cobalt(ii)-imidazolate supramolecular isomeric frameworks with selective gas sorption property

(2011) Shui-Sheng Chen et al.   CHEMICAL COMMUNICATIONS

Rational Synthesis of Noncentrosymmetric Metal–Organic Frameworks for Second-Order Nonlinear Optics

(2011) Cheng Wang et al.   CHEMICAL REVIEWS

Hydrogen Storage in Metal–Organic Frameworks

(2011) Myunghyun Paik Suh et al.   CHEMICAL REVIEWS

Synthesis of Metal-Organic Frameworks (MOFs): Routes to Various MOF Topologies, Morphologies, and Composites

(2011) Norbert Stock et al.   CHEMICAL REVIEWS

Chemical and Thermal Stability of Isotypic Metal-Organic Frameworks: Effect of Metal Ions

(2011) In Joong Kang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Porous Nitrogen Rich Cadmium-Tetrazolate Based Metal Organic Framework (MOF) for H2and CO2Uptake

(2011) Pradip Pachfule et al.   CRYSTAL GROWTH & DESIGN

Ancillary ligand-mediated syntheses and fluorescence properties of zinc(ii) complexes based on flexible benzene dicarboxylic acid

(2011) Guang-Zhen Liu et al.   CRYSTENGCOMM

Materials-based hydrogen storage: Attributes for near-term, early market PEM fuel cells

(2011) Scott McWhorter et al.   CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE

The current status of hydrogen storage in metal–organic frameworks—updated

(2011) Julian Sculley et al.   Energy & Environmental Science

Estimation of pKa values for carboxylic acids, alcohols, phenols and amines using changes in the relative Gibbs free energy

(2011) Yue Zeng et al.   FLUID PHASE EQUILIBRIA

Materials for Hydrogen Storage: Past, Present, and Future

(2011) Puru Jena   Journal of Physical Chemistry Letters

Dependence of pKa on solute cavity for diprotic and triprotic acids

(2011) Tae Bum Lee et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High thermal and chemical stability in pyrazolate-bridged metal–organic frameworks with exposed metal sites

(2011) Valentina Colombo et al.   Chemical Science

Challenges in hydrogen adsorptions: from physisorption to chemisorption

(2011) Feng Ding et al.   Frontiers of Physics

Hydrogen Storage by Cryoadsorption in Ultrahigh-Porosity Metal-Organic Frameworks

(2010) Michael Hirscher   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Hydrogen Storage on Carbon-Based Adsorbents and Storage at Ambient Temperature by Hydrogen Spillover

(2010) Lifeng Wang et al.   CATALYSIS REVIEWS-SCIENCE AND ENGINEERING

Molecular dynamics simulations of stability of metal–organic frameworks against H2O using the ReaxFF reactive force field

(2010) Sang Soo Han et al.   CHEMICAL COMMUNICATIONS

Structural, Magnetic, and Gas Adsorption Study of a Two-Dimensional Tetrazole-Pyrimidine Based Metal−Organic Framework

(2010) Pradip Pachfule et al.   CRYSTAL GROWTH & DESIGN

3-D frameworks assembled by lanthanide dimers with 1,4-cyclohexanedicarboxylic acid and 1,10-phenanthrolineviahydrogen bonds and π–π stacking interactions

(2010) Li-Na Dong et al.   JOURNAL OF COORDINATION CHEMISTRY

A systematic theoretical investigation of the relationship between heats of detonation and NBO charges and 15N NMR chemical shifts of nitro groups in nitramines and nitro paraffins

(2010) Samuel P. Hernández-Rivera et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Theoretical Prediction of pKaValues of Seleninic, Selenenic, Sulfinic, and Carboxylic Acids by Quantum-Chemical Methods

(2010) S. Tahir Ali et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Water Stability of Microporous Coordination Polymers and the Adsorption of Pharmaceuticals from Water

(2010) Katie A. Cychosz et al.   LANGMUIR

Predicting heats of explosion of nitrate esters through their NBO charges and 15N NMR chemical shifts on the nitro groups

(2010) Samuel P. Hernández-Rivera et al.   Computational and Theoretical Chemistry

Chemical and Physical Solutions for Hydrogen Storage

(2009) Ulrich Eberle et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Hydrogen storage in metal–organic frameworks

(2009) Leslie J. Murray et al.   CHEMICAL SOCIETY REVIEWS

Hydrogenstorage in water-stable metal–organic frameworks incorporating 1,3- and 1,4-benzenedipyrazolate

(2009) Hye Jin Choi et al.   Energy & Environmental Science

A Reliable and Efficient First Principles-Based Method for Predicting pKaValues. 2. Organic Acids

(2009) Shuming Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Reliable and Efficient First Principles-Based Method for Predicting pKaValues. 1. Methodology

(2009) Shuming Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Strong CO2Binding in a Water-Stable, Triazolate-Bridged Metal−Organic Framework Functionalized with Ethylenediamine

(2009) Aude Demessence et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Virtual High Throughput Screening Confirmed Experimentally: Porous Coordination Polymer Hydration

(2009) John J. Low et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

CO2 adsorption, selectivity and water tolerance of pillared-layer metal organic frameworks

(2009) Zhijian Liang et al.   MICROPOROUS AND MESOPOROUS MATERIALS

A universal approach for continuum solvent pK a calculations: are we there yet?

(2009) Junming Ho et al.   THEORETICAL CHEMISTRY ACCOUNTS

Conformation control of a flexible 1,4-phenylenediacetate ligand in coordination complexes: a rigidity-modulated strategy

(2008) Tianfu Liu et al.   CRYSTENGCOMM

New sorbents for hydrogen storage by hydrogen spillover – a review

(2008) Lifeng Wang et al.   Energy & Environmental Science

The current status of hydrogen storage in metal–organic frameworks

(2008) Dan Zhao et al.   Energy & Environmental Science

A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability

(2008) Jasmina Hafizovic Cavka et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Supercritical Processing as a Route to High Internal Surface Areas and Permanent Microporosity in Metal−Organic Framework Materials

(2008) Andrew P. Nelson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Characterization of metal-organic frameworks by water adsorption

(2008) Pia Küsgens et al.   MICROPOROUS AND MESOPOROUS MATERIALS

DFT and NBO theoretical study of protonation of tri-tert-butoxysilanethiol and its anion

(2008) Jarosław Chojnacki   POLYHEDRON

Accurate calculation of the pKa of trifluoroacetic acid using high-level ab initio calculations

(2007) Mansoor Namazian et al.   CHEMICAL PHYSICS LETTERS

Hybrid porous solids: past, present, future

(2007) Gérard Férey   CHEMICAL SOCIETY REVIEWS