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H2o and Meoh Adsorption and Coadsorption in Al(Iii)-Based Mof: A Theoretical Exploration of the Confinement Effects

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Catalysis in Confined Spaces of Metal Organic Frameworks
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CHARMM‐GUI: A web‐based graphical user interface for CHARMM
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An approach to computing electrostatic charges for molecules
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Compact contracted basis sets for third‐row atoms: Ga–Kr
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New Group 13 MIL‐53 Derivates based on 2,5‐Thiophenedicarboxylic Acid
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Adsorption of CO2 in metal organic frameworks of different metal centres: Grand Canonical Monte Carlo simulations compared to experiments
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Nanoconfinement-mediated cancer theranostics
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Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
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Comment on “Comment on Dunning's correlation-consistent basis sets”
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Design strategies and applications of charged metal organic frameworks
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Rational design and synthesis of ultramicroporous metal-organic frameworks for gas separation
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The effect of pore shape on hydrocarbon selectivity on UiO-66(Zr), HKUST-1 and MIL-125(Ti) metal organic frameworks: Insights from molecular simulations and chromatography
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Electronic Devices Using Open Framework Materials
inferredcites →https://doi.org/10.1021/acs.chemrev.0c00864openalex-snapshot
Atomically Dispersed Metals on Well-Defined Supports including Zeolites and Metal–Organic Frameworks: Structure, Bonding, Reactivity, and Catalysis
inferredcites →https://doi.org/10.1021/acs.est.0c01065openalex-snapshot
Nanoconfinement-Mediated Water Treatment: From Fundamental to Application
inferredcites →https://doi.org/10.1021/acs.jpcc.7b08856openalex-snapshot
Gas Adsorption and Separation by the Al-Based Metal–Organic Framework MIL-160
inferredcites →https://doi.org/10.1021/acsaelm.9b00007openalex-snapshot
Polar Molecule Confinement Effects on Dielectric Modulations of Sr-Based Metal–Organic Frameworks
inferredcites →https://doi.org/10.1021/cr00098a006openalex-snapshot
Intrazeolite organometallics and coordination complexes: internal versus external confinement of metal guests
inferredcites →https://doi.org/10.1021/cr400005fopenalex-snapshot
Development of Computational Methodologies for Metal–Organic Frameworks and Their Application in Gas Separations
inferredcites →https://doi.org/10.1021/ct700342kopenalex-snapshot
Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions
inferredcites →https://doi.org/10.1021/j100389a010openalex-snapshot
DREIDING: a generic force field for molecular simulations
inferredcites →https://doi.org/10.1021/ja00051a040openalex-snapshot
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
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Non-Polarizable Force Field of Water Based on the Dielectric Constant: TIP4P/ε
inferredcites →https://doi.org/10.1039/b608748popenalex-snapshot
How does confinement affect the catalytic activity of mesoporous materials?
inferredcites →https://doi.org/10.1039/b810189bopenalex-snapshot
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
inferredcites →https://doi.org/10.1039/c8cc09379bopenalex-snapshot
Outstanding reversible H 2 S capture by an Al( iii )-based MOF
inferredcites →https://doi.org/10.1039/c9cs00806copenalex-snapshot
Advances in metal–organic framework coatings: versatile synthesis and broad applications
inferredcites →https://doi.org/10.1039/c9ta02585eopenalex-snapshot
High and energy-efficient reversible SO 2 uptake by a robust Sc( iii )-based MOF
inferredcites →https://doi.org/10.1039/d0cs00883dopenalex-snapshot
Metal–organic frameworks: a future toolbox for biomedicine?
inferredcites →https://doi.org/10.1039/d2dt03105aopenalex-snapshot
SO 2 capture enhancement due to confined methanol within MIL-53(Al)-TDC
inferredcites →https://doi.org/10.1063/1.1673095openalex-snapshot
Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms
inferredcites →https://doi.org/10.1063/1.1677527openalex-snapshot
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
inferredcites →https://doi.org/10.1063/1.2834918openalex-snapshot
Systematic optimization of long-range corrected hybrid density functionals
inferredcites →https://doi.org/10.1063/1.433731openalex-snapshot
Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms
inferredcites →https://doi.org/10.1063/1.438955openalex-snapshot
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
inferredcites →https://doi.org/10.1063/1.438980openalex-snapshot
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
inferredcites →https://doi.org/10.1063/1.457230openalex-snapshot
Highly correlated systems. Excitation energies of first row transition metals Sc–Cu
inferredcites →https://doi.org/10.1063/1.462569openalex-snapshot
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1063/1.470438openalex-snapshot
Extension of Gaussian-2 theory to molecules containing third-row atoms Ga–Kr
inferredcites →https://doi.org/10.1063/1.474865openalex-snapshot
Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca
inferredcites →https://doi.org/10.1080/08927029208049126openalex-snapshot
Cutoff Errors in the Ewald Summation Formulae for Point Charge Systems
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1103/physrevlett.110.026102openalex-snapshot
Diffusion of Small Molecules in Metal Organic Framework Materials
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.2139/ssrn.4171673openalex-snapshot
Correlation between Structure and Dynamics of Co2 Confined in Mg-Mof-74 and the Role of Inter-Crystalline Space: A Molecular Dynamics Simulation Study
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