Molecular Modelling of the H2 -Adsorptive Properties of Tetrazolate-Based Metal-Organic Frameworks: From the Cluster Approach to Periodic Simulations.

No abstract is available for this paper.

• Publication year

  2018

• Venue

  ChemPhysChem

• Publication date

  2018-06-05

• Fields of study

  Medicine, Materials Science, Chemistry

• Identifiers
  DOI 10.1002/cphc.201800077PMID 29537113
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• On the H2 interactions with transition metal adatoms supported on graphene: a systematic density functional study.

  2018cited by this paper
• High-Throughput Computational Screening of the Metal Organic Framework Database for CH4/H2 Separations

  2018cited by this paper
• Searching for DFT-based methods that include dispersion interactions to calculate the physisorption of H2 on benzene and graphene.

  2017cited by this paper
• The role of metal–organic frameworks in a carbon-neutral energy cycle

  2016cited by this paper
• Assessing the reliability of van der Waals DFT functionals to study the physisorption of molecular hydrogen on aromatic systems

  2015cited by this paper
• Hydrogen physisorption on metal-organic framework linkers and metalated linkers: a computational study of the factors that control binding strength.

  2014cited by this paper
• Methane storage in metal-organic frameworks: current records, surprise findings, and challenges.

  2013cited by this paper
• Carbon dioxide capture in metal-organic frameworks.

  2012cited by this paper
• Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks.

  2012cited by this paper
• Hydrogen storage in metal-organic frameworks.

  2012cited by this paper
• Metal-organic frameworks based on unprecedented trinuclear and pentanuclear metal-tetrazole clusters as secondary building units.

  2011cited by this paper
• Effect of the damping function in dispersion corrected density functional theory

  2011cited by this paper
• A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

  2010cited by this paper
• Higher-accuracy van der Waals density functional

  2010cited by this paper
• Synthesis, structure, and carbon dioxide capture properties of zeolitic imidazolate frameworks.

  2010cited by this paper
• Hydrogen storage in metal-organic frameworks.

  2009cited by this paper
• Strong CO2 binding in a water-stable, triazolate-bridged metal-organic framework functionalized with ethylenediamine.

  2009cited by this paper
• Broadly hysteretic H2 adsorption in the microporous metal-organic framework Co(1,4-benzenedipyrazolate).

  2008cited by this paper
• Hydrogen storage: the remaining scientific and technological challenges.

  2007cited by this paper
• Complex hydrides for hydrogen storage.

  2007cited by this paper
• High-enthalpy hydrogen adsorption in cation-exchanged variants of the microporous metal-organic framework Mn3[(Mn4Cl)3(BTT)8(CH3OH)10]2.

  2007cited by this paper
• Hydrogen storage in metal–organic frameworks

  2007cited by this paper
• Microporous metal-organic frameworks incorporating 1,4-benzeneditetrazolate: syntheses, structures, and hydrogen storage properties.

  2006cited by this paper
• New isoreticular metal-organic framework materials for high hydrogen storage capacity.

  2005cited by this paper
• Direct observation of hydrogen adsorption sites and nanocage formation in metal-organic frameworks.

  2005cited by this paper
• Binding energies of hydrogen molecules to isoreticular metal-organic framework materials.

  2005cited by this paper
• The Scientific Consensus on Climate Change

  2004cited by this paper
• Nuclear second analytical derivative calculations using auxiliary basis set expansions

  2004cited by this paper
• Beyond the ivory tower. The scientific consensus on climate change.

  2004cited by this paper
• On the Interaction of Dihydrogen with Aromatic Systems

  2004cited by this paper
• First-principles study of the rotational transitions of H2 physisorbed over benzene.

  2004cited by this paper
• van der Waals density functional for general geometries.

  2004cited by this paper
• Geometry optimizations with the coupled-cluster model CC2 using the resolution-of-the-identity approximation

  2003cited by this paper
• Hydrogen Storage in Microporous Metal-Organic Frameworks

  2003cited by this paper
• Fast evaluation of the Coulomb potential for electron densities using multipole accelerated resolution of identity approximation

  2003cited by this paper
• Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage

  2002cited by this paper
• Modular chemistry: secondary building units as a basis for the design of highly porous and robust metal-organic carboxylate frameworks.

  2001cited by this paper
• Highly Porous and Stable Metal−Organic Frameworks: Structure Design and Sorption Properties

  2000cited by this paper
• From ultrasoft pseudopotentials to the projector augmented-wave method

  1999cited by this paper
• Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional

  1999cited by this paper
• Optimized density functionals from the extended G2 test set

  1998cited by this paper
• Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals

  1997cited by this paper
• Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.

  1996cited by this paper
• Generalized Gradient Approximation Made Simple.

  1996cited by this paper
• Ab initio molecular dynamics for liquid metals.

  1995cited by this paper
• The second-order approximate coupled cluster singles and doubles model CC2

  1995cited by this paper
• Projector augmented-wave method.

  1994cited by this paper
• Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions

  1992cited by this paper
• A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods

  1992cited by this paper
• A quantum theory of molecular structure and its applications

  1991cited by this paper
• Density-functional exchange-energy approximation with correct asymptotic behavior.

  1988cited by this paper
• Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions

  1980cited by this paper
• Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18

  1980cited by this paper
• The influence of polarization functions on molecular orbital hydrogenation energies

  1973cited by this paper
• Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

  1972cited by this paper
• Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules

  1971cited by this paper

• Optical absorption properties of metal-organic frameworks: solid state versus molecular perspective.

  2020cites this paper
• Heterocyclic Azine Decorated Metal‐Organic Frameworks

  2020cites this paper
• 4,5-Diamino-1,2-dihydropyridazine-3,6-dione-based layered Zn2+ coordination polymer and sensing properties on 2,4,6-trinitrophenol and Cr2O72-

  2019cites this paper
• Clean hydrogen generation and storage strategies via CO2 utilization into chemicals and fuels: A review

  2019cites this paper
• 5,5′-(1,4-Dioxo-1,2,3,4-tetrahydrophthalazine-6,7-diyl)bis(oxy)diisophthalate-Based Coordination Polymers and their TNP Sensing Ability

  2019cites this paper
• Linker functionalized metal-organic frameworks

  2019cites this paper