Computational evaluation of metal pentazolate frameworks: inorganic analogues of azolate metal–organic frameworks

Stabilization of the Pentazolate Anion in a Zeolitic Architecture with Na20 N60 and Na24 N60 Nanocages

(2018) Wenquan Zhang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Use of Crystal Structure Informatics for Defining the Conformational Space Needed for Predicting Crystal Structures of Pharmaceutical Molecules

(2017) Luca Iuzzolino et al.   Journal of Chemical Theory and Computation

Modeling of adsorption of CO2 in the deformed pores of MIL-53(Al)

(2017) Ege Dundar et al.   JOURNAL OF MOLECULAR MODELING

Experimental and Theoretical Evaluation of the Stability of True MOF Polymorphs Explains Their Mechanochemical Interconversions

(2017) Zamirbek Akimbekov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Functional materials discovery using energy–structure–function maps

(2017) Angeles Pulido et al.   NATURE

A series of energetic metal pentazolate hydrates

(2017) Yuangang Xu et al.   NATURE

A stable compound of helium and sodium at high pressure

(2017) Xiao Dong et al.   Nature Chemistry

Synthesis and characterization of the pentazolate anioncyclo-N5ˉ in (N5)6(H3O)3(NH4)4Cl

(2017) Chong Zhang et al.   SCIENCE

Predicted energy–structure–function maps for the evaluation of small molecule organic semiconductors

(2017) Josh E. Campbell et al.   Journal of Materials Chemistry C

Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

(2017) Varinia Bernales et al.   ACS Central Science

Computationally-Guided Synthetic Control over Pore Size in Isostructural Porous Organic Cages

(2017) Anna G. Slater et al.   ACS Central Science

Sodium pentazolate: A nitrogen rich high energy density material

(2016) Brad A. Steele et al.   CHEMICAL PHYSICS LETTERS

High-Pressure Synthesis of a Pentazolate Salt

(2016) Brad A. Steele et al.   CHEMISTRY OF MATERIALS

Computational Chemistry Methods for Nanoporous Materials

(2016) Jack D. Evans et al.   CHEMISTRY OF MATERIALS

Binary Zinc Azides

(2016) Axel Schulz et al.   CHEMISTRY-A EUROPEAN JOURNAL

A zeolitic imidazolate framework with conformational variety: conformational polymorphs versus frameworks with static conformational disorder

(2016) Sergej Springer et al.   CRYSTENGCOMM

Ti(N5)4 as a Potential Nitrogen-Rich Stable High-Energy Density Material

(2016) Changhyeok Choi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Materials design by evolutionary optimization of functional groups in metal-organic frameworks

(2016) S. P. Collins et al.   Science Advances

Coordination Polymers with High Energy Density: An Emerging Class of Explosives

(2015) Kyle A. McDonald et al.   CRYSTAL GROWTH & DESIGN

Modelling and Predicting Crystal Structures

(2015) C. R. A. Catlow   INTERDISCIPLINARY SCIENCE REVIEWS

Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics?

(2015) Rebecca K. Hylton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

From zeolite nets to sp3 carbon allotropes: a topology-based multiscale theoretical study

(2015) Igor A. Baburin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Synthesis and characterization of P2N3-: An aromatic ion composed of phosphorus and nitrogen

(2015) A. Velian et al.   SCIENCE

van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

(2015) Anthony M. Reilly et al.   Chemical Science

In situ X-ray diffraction monitoring of a mechanochemical reaction reveals a unique topology metal-organic framework

(2015) Athanassios D. Katsenis et al.   Nature Communications

Effect of modified linkers of MOF-5 on enhancing interaction energies: A theoretical study

(2015) Zuhor Ibrahim Salih et al.   Computational and Theoretical Chemistry

Enthalpy of formation of CL-20

(2015) Olga V. Dorofeeva et al.   Computational and Theoretical Chemistry

A new tetrazolate zeolite-like framework for highly selective CO2/CH4and CO2/N2separation

(2014) Shunshun Xiong et al.   CHEMICAL COMMUNICATIONS

OptaDOS: A tool for obtaining density of states, core-level and optical spectra from electronic structure codes

(2014) Andrew J. Morris et al.   COMPUTER PHYSICS COMMUNICATIONS

Applied Topological Analysis of Crystal Structures with the Program Package ToposPro

(2014) Vladislav A. Blatov et al.   CRYSTAL GROWTH & DESIGN

Long-range correlation energy calculated from coupled atomic response functions

(2014) Alberto Ambrosetti et al.   JOURNAL OF CHEMICAL PHYSICS

Periodic DFT+D Molecular Modeling of the Zn-MOF-5(100)/(110)TiO2 Interface: Electronic Structure, Chemical Bonding, Adhesion, and Strain

(2014) Filip Zasada et al.   Journal of Physical Chemistry C

Predicting crystal structures of organic compounds

(2013) Sarah L. Price   CHEMICAL SOCIETY REVIEWS

Low-Density, Low-Energy, Zeolites Assembled from Double-Layer Silica Sheets

(2013) C. J. Dawson et al.   CHEMISTRY OF MATERIALS

Impact of functionalized linkers on the energy landscape of ZIFs

(2013) Raimondas Galvelis et al.   CRYSTENGCOMM

Zeolitic imidazolate framework-71 nanocrystals and a novel SOD-type polymorph: solution mediated phase transformations, phase selection via coordination modulation and a density functional theory derived energy landscape

(2013) Maria E. Schweinefuß et al.   DALTON TRANSACTIONS

Characterization of the Thermodynamic Stability of Solvated Metal–Organic Framework Polymorphs Using Molecular Simulations

(2013) Jason A. Gee et al.   Journal of Physical Chemistry C

Exploring the interplay between ligand and topology in zeolitic imidazolate frameworks with computational chemistry

(2013) Caroline Mellot-Draznieks et al.   MOLECULAR SIMULATION

Thermochemistry of Zeolitic Imidazolate Frameworks of Varying Porosity

(2012) James T. Hughes et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

How Evolutionary Crystal Structure Prediction Works—and Why

(2011) Artem R. Oganov et al.   ACCOUNTS OF CHEMICAL RESEARCH

Metal Azolate Frameworks: From Crystal Engineering to Functional Materials

(2011) Jie-Peng Zhang et al.   CHEMICAL REVIEWS

System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces

(2011) Stephan Ehrlich et al.   CHEMPHYSCHEM

Comparison of the relative stability of zinc and lithium-boron zeolitic imidazolate frameworks

(2011) Raimondas Galvelis et al.   CRYSTENGCOMM

The energy landscapes of zeolitic imidazolate frameworks (ZIFs): towards quantifying the presence of substituents on the imidazole ring

(2011) Igor A. Baburin et al.   JOURNAL OF MATERIALS CHEMISTRY

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

(2011) Valentina Colombo et al.   Chemical Science

Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)

(2010) Andrew M. Walker et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Synthesis of ZIF-8 and ZIF-67 by Steam-Assisted Conversion and an Investigation of Their Tribological Behaviors

(2010) Qi Shi et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Amino functionalized zeolitic tetrazolate framework (ZTF) with high capacity for storage of carbon dioxide

(2010) Tamas Panda et al.   CHEMICAL COMMUNICATIONS

Threep-tert-Butylthiacalix[4]arene-Supported Cobalt Compounds Obtained in One Pot Involving In Situ Formation of N6H2Ligand

(2010) Yanfeng Bi et al.   INORGANIC CHEMISTRY

Natural Tilings for Zeolite-Type Frameworks

(2010) Natalia A. Anurova et al.   Journal of Physical Chemistry C

OLEX2: a complete structure solution, refinement and analysis program

(2009) Oleg V. Dolomanov et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

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

Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions

(2009) Erik R. McNellis et al.   PHYSICAL REVIEW B

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Exceptional Framework Flexibility and Sorption Behavior of a Multifunctional Porous Cuprous Triazolate Framework

(2008) Jie-Peng Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Crystal structure prediction from first principles

(2008) Scott M. Woodley et al.   NATURE MATERIALS