Structural properties of metal-organic frameworks within the density-functional based tight-binding method
Johannes Frenzel, Binit Lukose
physica status solidi (b), 2012
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Electronic Properties of Bimetallic Metal–Organic Frameworks (MOFs): Tailoring the Density of Electronic States through MOF Modularity
Thathsara Maddumapatabandi
Journal of the American Chemical Society
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Computational characterization and prediction of metal–organic framework properties
masresha amare
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An investigation of density functionals: The first-row transition metal dimer calculations
Susumu Yanagisawa
The Journal of Chemical Physics, 2000
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Improved Predictive Tools for Structural Properties of Metal–Organic Frameworks
Indrani Choudhuri
Molecules
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Atomic Charges for modeling metal-organic Frameworks: Why and how (JSSC 2014)
Salvador Rodríguez Gómez
Journal of Solid State Chemistry
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Performance of GFN1-xTB for periodic optimization of Metal Organic Frameworks
carole perry
2022
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Density-functional based tight-binding: an approximate DFT method
Helio Anderson Duarte
Journal of the Brazilian Chemical Society, 2009
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Heterometallic Metal–Organic Frameworks of MOF-5 and UiO-66 Families: Insight from Computational Chemistry
Fabien Trousselet
The Journal of Physical Chemistry C
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Atomic charges for modeling metal–organic frameworks: Why and how
Salvador Rodríguez Gómez, Rabdel Ruiz-Salvador, Said Gomez
Journal of Solid State Chemistry, 2015
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Mapping of Functional Groups in Metal-Organic Frameworks
Fangyong Yan
Science, 2013
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Probing the Lewis Acidity and Catalytic Activity of the Metal–Organic Framework [Cu3(btc)2] (BTC=Benzene-1,3,5-tricarboxylate)
Pierre Jacobs
Chemistry - A European Journal, 2006
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Electronic structures and magnetism of Zr-, Th-, and U-based metal-organic frameworks (MOFs) by density functional theory
Otega Ejegbavwo
Computational Materials Science, 2020
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Performance of density functional theory methods for the treatment of metal-ligand dications
Otilia Mó
Chemical Physics Letters, 1999
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Computational screening study towards redox-active metal-organic frameworks
Dirk Volkmer
New Journal of Physics, 2013
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Monitoring Mechanical, Electronic, and Catalytic Trends in a Titanium Metal Organic Framework Under the Influence of Guest-Molecule Encapsulation Using Density Functional Theory
Hà Nguyễn
Scientific Reports, 2018
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Computational Design of Functionalized Metal-Organic Framework Nodes for Catalysis
Donald Truhlar
ACS central science, 2018
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Density Functional Theory Performance in Metal Containing Systems: Some Representative Cases
Tiziana marino
ChemInform, 2004
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New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals
Markus Reiher
Journal of Chemical Theory and Computation, 2014
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Range-separated hybrid functionals in the density functional-based tight-binding method
Vitalij Lutsker
2015
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Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory
Jeffrey Long
Advanced materials (Deerfield Beach, Fla.), 2015
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Accuracy of density functional theory methods for weakly bonded systems: The case of dihydrogen binding on metal centers
Kyuho Lee
Physical Review B, 2010
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A density functional theory study on the interaction of hydrogen molecules with aromatic linkers in metal-organic frameworks
Renjith Pillai
Journal of Physics and Chemistry of Solids, 2008
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Metal-Organic-Frameworks as potential nanocariers of anticancer drugs : Designing a bottom-up computational approach
Aristides Zdetsis
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Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory
Ursula Rothlisberger
Physical Review B, 2005
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Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory
Maria Cristina Menziani, Francesco Muniz-miranda
The Journal of Chemical Physics, 2001
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Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr6 Nodes of UiO-66 and NU-1000
Bruce Gates
Journal of the American Chemical Society, 2016
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Review Flexibility in Metal-Organic Frameworks: A Basic Understanding
Noor AlJammal, Francis Verpoort
Catalysts 2019, 9, 512, 2019
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Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method
Vitalij Lutsker
The Journal of Chemical Physics, 2015
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A new density functional method for electronic structure calculation of atoms and molecules
Amlan Roy
arXiv: Chemical Physics, 2019
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Hydrogen adsorption properties of metal-organic frameworks within the density-functional based tight-binding approach
Bassem Assfour
2014
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Electronic structure of mononuclear Cu-based molecule from density-functional theory with self-interaction correction
Anri Karanovich
2021
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High H2 Storage of Hexagonal Metal− Organic Frameworks from First-Principles-Based Grand Canonical Monte Carlo Simulations
William Goddard
The Journal of Physical Chemistry C, 2008
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Structural elucidation of multi-cation arrangements in metal–organic frameworks
Celia Castillo
Acta Crystallographica Section A, 2017
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Quantum Monte Carlo Calculations of Catalytic Energy Barriers in a Metallorganic Framework with Transition-Metal-Functionalized Nodes
Dale Pahls
The Journal of Physical Chemistry C, 2018
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