Related references
Note: Only part of the references are listed.A charge-disproportionate ordered state with δ=0.75 in a chemically sensitive donor/acceptor Dδ+2A2δ- layered framework
Hiroki Fukunaga et al.
CHEMICAL COMMUNICATIONS (2015)
Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks
Samuel O. Odoh et al.
CHEMICAL REVIEWS (2015)
Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design
Kyuho Lee et al.
CHEMISTRY OF MATERIALS (2015)
Perspective: Treating electron over-delocalization with the DFT plus U method
Heather J. Kulik
JOURNAL OF CHEMICAL PHYSICS (2015)
A Linear Response DFT plus U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides
Zhongnan Xu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
Thomas M. McDonald et al.
NATURE (2015)
Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks
T. Thonhauser et al.
PHYSICAL REVIEW LETTERS (2015)
Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases
Weizhen Sun et al.
AICHE JOURNAL (2014)
Pseudopotentials for high-throughput DFT calculations
Kevin F. Garrity et al.
COMPUTATIONAL MATERIALS SCIENCE (2014)
Hubbard-Corrected DFT Energy Functionals: The LDA + U Description of Correlated Systems
Burak Himmetoglu et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2014)
Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks
Li-Chiang Lin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites
Roberta Poloni et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Study of van der Waals bonding and interactions in metal organic framework materials
Sebastian Zuluaga et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2014)
Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M-2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)
Wendy L. Queen et al.
CHEMICAL SCIENCE (2014)
Targeted synthesis of electroactive porous organic frameworks containing triphenyl phosphine moieties
Cuiying Pei et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2013)
The Chemistry and Applications of Metal-Organic Frameworks
Hiroyasu Furukawa et al.
SCIENCE (2013)
A combined experimental and quantum chemical study of CO2 adsorption in the metal-organic framework CPO-27 with different metals
Decai Yu et al.
CHEMICAL SCIENCE (2013)
High-throughput screening of small-molecule adsorption in MOF
Pieremanuele Canepa et al.
JOURNAL OF MATERIALS CHEMISTRY A (2013)
Deconstructing the Crystal Structures of Metal-Organic Frameworks and Related Materials into Their Underlying Nets
Michael O'Keeffe et al.
CHEMICAL REVIEWS (2012)
Carbon Dioxide Capture in Metal-Organic Frameworks
Kenji Sumida et al.
CHEMICAL REVIEWS (2012)
CO2 Capture by Metal-Organic Frameworks with van der Waals Density Functionals
Roberta Poloni et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Capture of Carbon Dioxide from Air and Flue Gas in the Alkylamine-Appended Metal-Organic Framework mmen-Mg2(dobpdc)
Thomas M. McDonald et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Large-scale screening of hypothetical metal-organic frameworks
Christopher E. Wilmer et al.
NATURE CHEMISTRY (2012)
Ab initio carbon capture in open-site metal-organic frameworks
Allison L. Dzubak et al.
NATURE CHEMISTRY (2012)
Electronic states and magnetic structure at the Co3O4(110) surface: A first-principles study
Jia Chen et al.
PHYSICAL REVIEW B (2012)
Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites
Eric D. Bloch et al.
SCIENCE (2012)
Heats of Adsorption of CO and CO2 in Metal-Organic Frameworks: Quantum Mechanical Study of CPO-27-M (M = Mg, Ni, Zn)
Loredana Valenzano et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Selective Binding of O2 over N2 in a Redox-Active Metal-Organic Framework with Open Iron(II) Coordination Sites
Eric D. Bloch et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
First-principles study of electronic and structural properties of CuO
Burak Himmetoglu et al.
PHYSICAL REVIEW B (2011)
Electronic structure and bonding properties of cobalt oxide in the spinel structure
Jia Chen et al.
PHYSICAL REVIEW B (2011)
Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT plus U approach
Heather J. Kulik et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF
Lukas Grajciar et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Higher-accuracy van der Waals density functional
Kyuho Lee et al.
PHYSICAL REVIEW B (2010)
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Screening of Metal-Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach
A. Oezguer Yazaydin et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
Bartolomeo Civalleri et al.
CRYSTENGCOMM (2008)
A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+
Heather J. Kulik et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
Nicholas J. Mosey et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
CO adsorption and oxidation on ceria surfaces from DFT+U calculations
Min Huang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
Orbital-dependent density functionals: Theory and applications
Stephan Kummel et al.
REVIEWS OF MODERN PHYSICS (2008)
Ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
Nicholas J. Mosey et al.
PHYSICAL REVIEW B (2007)
Simulation of heme using DFT+U: A step toward accurate spin-state energetics
Damian A. Scherlis et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional
Fabien Tran et al.
PHYSICAL REVIEW B (2007)
Density functional theory in transition-metal chemistry:: A self-consistent Hubbard U approach
Heather J. Kulik et al.
PHYSICAL REVIEW LETTERS (2006)
Oxidation energies of transition metal oxides within the GGA+U framework
Lei Wang et al.
PHYSICAL REVIEW B (2006)
Hydrogen adsorption in a nickel based coordination polymer with open metal sites in the cylindrical cavities of the desolvated framework
PDC Dietzel et al.
CHEMICAL COMMUNICATIONS (2006)
Metal-organic frameworks with exceptionally high capacity for storage of carbon dioxide at room temperature
AR Millward et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Linear response approach to the calculation of the effective interaction parameters in the LDA+U method
M Cococcioni et al.
PHYSICAL REVIEW B (2005)
Metal-organic frameworks: a new class of porous materials
JLC Rowsell et al.
MICROPOROUS AND MESOPOROUS MATERIALS (2004)
Share Paper
