Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes
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journal
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June 2004 |
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
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journal
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January 2018 |
Drastic Enhancement of Catalytic Activity via Post-oxidation of a Porous Mn II Triazolate Framework
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journal
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July 2014 |
Tuning the Redox Activity of Metal–Organic Frameworks for Enhanced, Selective O 2 Binding: Design Rules and Ambient Temperature O 2 Chemisorption in a Cobalt–Triazolate Framework
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journal
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February 2020 |
Selective nitrogen capture by porous hybrid materials containing accessible transition metal ion sites
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journal
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December 2016 |
Benchmarking of GGA density functionals for modeling structures of nanoporous, rigid and flexible MOFs
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journal
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August 2018 |
Structure, characterization, and catalytic properties of open-metal sites in metal organic frameworks
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journal
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January 2019 |
An ultra-tunable platform for molecular engineering of high-performance crystalline porous materials
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journal
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December 2016 |
A grid-based Bader analysis algorithm without lattice bias
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journal
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January 2009 |
Development of a Cambridge Structural Database Subset: A Collection of Metal–Organic Frameworks for Past, Present, and Future
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journal
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March 2017 |
Hydrogen adsorption in a nickel based coordination polymer with open metal sites in the cylindrical cavities of the desolvated framework
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January 2006 |
Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design
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January 2015 |
Spinning around in Transition-Metal Chemistry
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journal
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November 2016 |
Perspective: Treating electron over-delocalization with the DFT+U method
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journal
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June 2015 |
Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation
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journal
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March 2019 |
Selective Binding of O 2 over N 2 in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites
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journal
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September 2011 |
Metal–dioxygen and metal–dinitrogen complexes: where are the electrons?
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journal
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January 2010 |
Assessments of Semilocal Density Functionals and Corrections for Carbon Dioxide Adsorption on Metal-Organic Frameworks
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journal
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August 2014 |
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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journal
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July 2007 |
First-Principles Study of Microporous Magnets M-MOF-74 (M = Ni, Co, Fe, Mn): the Role of Metal Centers
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journal
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August 2013 |
Computational screening study towards redox-active metal-organic frameworks
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journal
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November 2013 |
Mn 2 (2,5-disulfhydrylbenzene-1,4-dicarboxylate): A Microporous Metal–Organic Framework with Infinite (−Mn–S−) ∞ Chains and High Intrinsic Charge Mobility
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journal
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May 2013 |
Does DFT+U mimic hybrid density functionals?
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journal
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July 2016 |
Reversible Capture and Release of Cl 2 and Br 2 with a Redox-Active Metal–Organic Framework
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journal
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April 2017 |
Selective adsorption of ethylene over ethane and propylene over propane in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn)
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journal
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January 2013 |
Insights into Current Limitations of Density Functional Theory
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journal
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August 2008 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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journal
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April 2010 |
Simulation of Heme Using DFT + U: A Step toward Accurate Spin-State Energetics
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journal
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June 2007 |
Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U
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journal
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November 2016 |
Effect of the damping function in dispersion corrected density functional theory
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journal
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March 2011 |
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
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journal
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April 2017 |
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
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journal
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January 2016 |
Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening
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journal
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May 2018 |
Bioinorganic Chemistry Modeled with the TPSSh Density Functional
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journal
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November 2008 |
First-principles Hubbard U approach for small molecule binding in metal-organic frameworks
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journal
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May 2016 |
The atomic simulation environment—a Python library for working with atoms
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journal
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June 2017 |
CO Adsorption and Oxidation on Ceria Surfaces from DFT+U Calculations
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journal
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May 2008 |
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
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journal
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November 2006 |
Many-electron self-interaction error in approximate density functionals
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journal
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November 2006 |
Million-Fold Electrical Conductivity Enhancement in Fe 2 (DEBDC) versus Mn 2 (DEBDC) (E = S, O)
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journal
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May 2015 |
Hydroxide Ligands Cooperate with Catalytic Centers in Metal–Organic Frameworks for Efficient Photocatalytic CO 2 Reduction
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journal
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December 2017 |
An Alkaline-Stable, Metal Hydroxide Mimicking Metal–Organic Framework for Efficient Electrocatalytic Oxygen Evolution
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journal
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June 2016 |
Hydrogen Storage and Selective, Reversible O 2 Adsorption in a Metal-Organic Framework with Open Chromium(II) Sites
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journal
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June 2016 |
Direct minimization technique for metals in density functional theory
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journal
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June 2009 |
Large-scale screening of hypothetical metal–organic frameworks
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journal
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November 2011 |
Identifying promising metal–organic frameworks for heterogeneous catalysis via high‐throughput periodic density functional theory
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journal
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February 2019 |
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
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journal
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October 2018 |
The Chemistry and Applications of Metal-Organic Frameworks
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journal
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August 2013 |
Perspective on density functional theory
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journal
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April 2012 |
Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications
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journal
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September 2017 |
A spin transition mechanism for cooperative adsorption in metal–organic frameworks
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journal
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September 2017 |
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
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journal
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February 2013 |
Selective, Tunable O 2 Binding in Cobalt(II)–Triazolate/Pyrazolate Metal–Organic Frameworks
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journal
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May 2016 |