Why Capture CO2 from the Atmosphere?
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journal
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September 2009 |
Carbon Dioxide Capture in Metal–Organic Frameworks
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September 2011 |
Amine Scrubbing for CO2 Capture
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September 2009 |
Adsorbent Materials for Carbon Dioxide Capture from Large Anthropogenic Point Sources
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September 2009 |
Recent advances in solid sorbents for CO 2 capture and new development trends
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January 2014 |
The Chemistry and Applications of Metal-Organic Frameworks
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August 2013 |
Soft porous crystals
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November 2009 |
Deconstructing the Crystal Structures of Metal–Organic Frameworks and Related Materials into Their Underlying Nets
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September 2011 |
Rational Design, Synthesis, Purification, and Activation of Metal−Organic Framework Materials
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August 2010 |
Metal–Organic Framework Materials with Ultrahigh Surface Areas: Is the Sky the Limit?
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August 2012 |
De novo synthesis of a metal–organic framework material featuring ultrahigh surface area and gas storage capacities
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September 2010 |
Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks
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September 2011 |
Metal–Organic Frameworks for Separations
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September 2011 |
Methane Storage in Metal–Organic Frameworks: Current Records, Surprise Findings, and Challenges
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July 2013 |
Hydrogen Storage in Metal–Organic Frameworks
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September 2011 |
Structure–property relationships of porous materials for carbon dioxide separation and capture
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January 2012 |
Gram-scale, high-yield synthesis of a robust metal–organic framework for storing methane and other gases
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January 2013 |
Enhancement of CO2/CH4 selectivity in metal-organic frameworks containing lithium cations
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May 2011 |
Metal–Organic Framework Materials as Chemical Sensors
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September 2011 |
Metal–Organic Frameworks as Efficient Materials for Drug Delivery
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September 2006 |
Metal–organic framework materials as catalysts
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January 2009 |
Simple and Compelling Biomimetic Metal-Organic Framework Catalyst for the Degradation of Nerve Agent Simulants
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November 2013 |
Destruction of chemical warfare agents using metal–organic frameworks
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March 2015 |
Light-Harvesting Metal–Organic Frameworks (MOFs) Efficient Strut-to-Strut Energy Transfer in Bodipy and Porphyrin-Based MOFs
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October 2011 |
Metal–organic framework materials for light-harvesting and energy transfer
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January 2015 |
Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design
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January 2015 |
Postsynthetic Methods for the Functionalization of Metal–Organic Frameworks
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September 2011 |
Transmetalation: routes to metal exchange within metal–organic frameworks
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January 2013 |
Beyond post-synthesis modification: evolution of metal–organic frameworks via building block replacement
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January 2014 |
Ti 3+ -, V 2+/3+ -, Cr 2+/3+ -, Mn 2+ -, and Fe 2+ -Substituted MOF-5 and Redox Reactivity in Cr- and Fe-MOF-5
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August 2013 |
Lattice-imposed geometry in metal–organic frameworks: lacunary Zn4O clusters in MOF-5 serve as tripodal chelating ligands for Ni2+
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January 2012 |
Characterization, adsorption properties, metal ion-exchange and crystal-to-crystal transformation of Cd3[(Cd4Cl)3(BTT)8(H2O)12]2 framework, where BTT3− = 1,3,5-benzenetristetrazolate
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January 2013 |
Study on the Reaction of Polymeric Zinc Ferrocenyl Carboxylate with Pb(II) or Cd(II)
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August 2009 |
Metal−Organic Frameworks with Exceptionally High Capacity for Storage of Carbon Dioxide at Room Temperature
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December 2005 |
Characterization and Comparison of the Performance of IRMOF-1, IRMOF-8, and IRMOF-10 for CO2 Adsorption in the Subcritical and Supercritical Regimes
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journal
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October 2012 |
Designing Near-Infrared and Visible Light Emitters by Postsynthetic Modification of Ln +3 -IRMOF-3: Postsynthetic Modification of Ln +3 -IRMOF-3
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September 2014 |
Computational Study of CO2 Storage in Metal−Organic Frameworks
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January 2008 |
Enhancement of CO 2 /N 2 Mixture Separation Using the Thermodynamic Stepped Behavior of Adsorption in Metal−Organic Frameworks
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January 2011 |
Ab initio investigations on the crystal structure, formation enthalpy, electronic structure, chemical bonding, and optical properties of experimentally synthesized isoreticular metal–organic framework-10 and its analogues: M-IRMOF-10 (M = Zn, Cd, Be, Mg, Ca, Sr and Ba)
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January 2012 |
Design and synthesis of an exceptionally stable and highly porous metal-organic framework
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November 1999 |
Molecular Screening of Metal−Organic Frameworks for CO 2 Storage
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June 2008 |
Interpenetration, Porosity, and High-Pressure Gas Adsorption in Zn 4 O(2,6-naphthalene dicarboxylate) 3
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June 2013 |
Effects of nitro-functionalization on the gas adsorption properties of isoreticular metal-organic framework-eight (IRMOF-8)
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September 2013 |
DREIDING: a generic force field for molecular simulations
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December 1990 |
CO 2 Adsorption in Fe 2 (dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations
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May 2014 |
Ab initio carbon capture in open-site metal–organic frameworks
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August 2012 |
Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks
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March 2014 |
Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks
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August 2011 |
Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF
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September 2014 |
Prediction of Vapor–Liquid Coexistence Properties and Critical Points of Polychlorinated Biphenyls from Monte Carlo Simulations with the TraPPE–EH Force Field
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July 2014 |
TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites
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November 2013 |
Transferable Potentials for Phase Equilibria. 10. Explicit-Hydrogen Description of Substituted Benzenes and Polycyclic Aromatic Compounds
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December 2012 |
Transferable Potentials for Phase Equilibria. 9. Explicit Hydrogen Description of Benzene and Five-Membered and Six-Membered Heterocyclic Aromatic Compounds
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September 2007 |
Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes
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November 2004 |
Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols
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April 2001 |
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
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July 2001 |
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
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December 1992 |
Extension of the Universal Force Field to Metal–Organic Frameworks
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January 2014 |
Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage
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January 2002 |
Ab initiomolecular dynamics for liquid metals
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January 1993 |
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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May 1994 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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April 2008 |
Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett. 100 , 136406 (2008)]
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January 2009 |
Conductive metal–organic frameworks and networks: fact or fantasy?
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January 2012 |
Engineering the Optical Response of the Titanium-MIL-125 Metal–Organic Framework through Ligand Functionalization
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July 2013 |
Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
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July 2010 |
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
- Marenich, Aleksandr V.; Jerome, Steven V.; Cramer, Christopher J.
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Journal of Chemical Theory and Computation, Vol. 8, Issue 2, p. 527-541
https://doi.org/10.1021/ct200866d
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journal
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February 2012 |
Ab Initio Derived Force Fields for Predicting CO 2 Adsorption and Accessibility of Metal Sites in the Metal–Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)
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June 2015 |
Rationale for mixing exact exchange with density functional approximations
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December 1996 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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April 1999 |
Electronic structure calculations on workstation computers: The program system turbomole
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October 1989 |
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
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August 1992 |
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
- Eichkorn, Karin; Weigend, Florian; Treutler, Oliver
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Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4
https://doi.org/10.1007/s002140050244
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October 1997 |
RI-MP2: first derivatives and global consistency
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October 1997 |
Implementation of RI-CC2 triplet excitation energies with an application to trans-azobenzene
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May 2002 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
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January 2006 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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January 2005 |
Self-consistent treatment of spin–orbit interactions with efficient Hartree–Fock and density functional methods
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January 2008 |
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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October 1970 |
Comparative study of BSSE correction methods at DFT and MP2 levels of theory
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April 1998 |
Insights into the interactions of CO2 with amines: a DFT benchmark study
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January 2014 |
Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO 2 -benzene complex
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March 2014 |
Ueber die Anwendung des Satzes vom Virial in der kinetischen Theorie der Gase
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January 1881 |
Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
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July 1987 |
Interpenetration of Metal Organic Frameworks for Carbon Dioxide Capture and Hydrogen Purification: Good or Bad?
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December 2012 |
The Behavior of Flexible MIL-53(Al) upon CH 4 and CO 2 Adsorption
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December 2010 |
Prediction of low occupancy sorption of alkanes in silicalite
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February 1990 |
Exploring the Formation of Multiple Layer Hydrates for a Complex Pharmaceutical Compound
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April 2009 |
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
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February 1997 |
Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations
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February 2014 |
Assessing the Perdew-Burke-Ernzerhof exchange-correlation density functional revised for metallic bulk and surface systems
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May 2008 |
Tuning Metal–Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO 2 Affinity by Metal Substitution
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March 2012 |
Understanding CO 2 Adsorption in CuBTC MOF: Comparing Combined DFT–ab Initio Calculations with Microcalorimetry Experiments
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August 2011 |
Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation
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June 2013 |
Ab Initio Study of the Adsorption of Small Molecules on Metal–Organic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated Metal Ion
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August 2015 |
Fe57 Mössbauer Effect and Magnetic Susceptibility of Hexavalent Iron Compounds; K2FeO4, SrFeO4 and BaFeO4
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July 1970 |
Charge equilibration for molecular dynamics simulations
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April 1991 |
Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes
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November 2014 |
High-throughput computational screening of metal–organic frameworks
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January 2014 |