Catalytic Performance of Vanadium MIL‐47 and Linker‐Substituted Variants in the Oxidation of Cyclohexene: A Combined Theoretical and Experimental Approach
暂无分享,去创建一个
J. Paier | T. Verstraelen | M. Vandichel | P. Voort | Shyam Biswas | J. Sauer | M. Waroquier | K. Leus | V. Speybroeck | Karen Leus
[1] T Verstraelen,et al. Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics. , 2013, Journal of chemical theory and computation.
[2] V. V. Speybroeck,et al. Mechanistic insight into the cyclohexene epoxidation with VO(acac)2 and tert-butyl hydroperoxide , 2012 .
[3] M. Vandichel,et al. Electronic effects of linker substitution on Lewis acid catalysis with metal-organic frameworks. , 2012, Angewandte Chemie.
[4] A. Slawin,et al. A novel structural form of MIL-53 observed for the scandium analogue and its response to temperature variation and CO2 adsorption. , 2012, Dalton transactions.
[5] Cheng Wang,et al. Rational synthesis of noncentrosymmetric metal-organic frameworks for second-order nonlinear optics. , 2012, Chemical reviews.
[6] Gérard Férey,et al. Metal-organic frameworks in biomedicine. , 2012, Chemical reviews.
[7] R. Xiong,et al. Ferroelectric metal-organic frameworks. , 2012, Chemical reviews.
[8] Omar K Farha,et al. Metal-organic framework materials as chemical sensors. , 2012, Chemical reviews.
[9] Hong-Cai Zhou,et al. Metal-organic frameworks for separations. , 2012, Chemical reviews.
[10] Kenji Sumida,et al. Carbon dioxide capture in metal-organic frameworks. , 2012, Chemical reviews.
[11] Yanfeng Yue,et al. Luminescent functional metal-organic frameworks. , 2012, Chemical Reviews.
[12] Kimoon Kim,et al. Homochiral metal-organic frameworks for asymmetric heterogeneous catalysis. , 2012, Chemical reviews.
[13] J. Long,et al. Introduction to metal-organic frameworks. , 2012, Chemical reviews.
[14] D. Olson,et al. Commensurate adsorption of hydrocarbons and alcohols in microporous metal organic frameworks. , 2012, Chemical reviews.
[15] Shyam Biswas,et al. New functionalized flexible Al-MIL-53-X (X = -Cl, -Br, -CH3, -NO2, -(OH)2) solids: syntheses, characterization, sorption, and breathing behavior. , 2011, Inorganic chemistry.
[16] Vincent Guillerm,et al. Functionalizing porous zirconium terephthalate UiO-66(Zr) for natural gas upgrading: a computational exploration. , 2011, Chemical communications.
[17] H. García,et al. Metal–organic frameworks as heterogeneous catalysts for oxidation reactions , 2011 .
[18] Joachim Sauer,et al. Pyrazolate-based cobalt(II)-containing metal-organic frameworks in heterogeneous catalytic oxidation reactions: elucidating the role of entatic states for biomimetic oxidation processes. , 2011, Chemistry.
[19] F. Kapteijn,et al. Synthesis and Characterization of an Amino Functionalized MIL-101(Al): Separation and Catalytic Properties , 2011 .
[20] Michel Waroquier,et al. Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies. , 2011, Journal of chemical theory and computation.
[21] Michel Waroquier,et al. First principle kinetic studies of zeolite-catalyzed methylation reactions. , 2011, Journal of the American Chemical Society.
[22] Luís D. Carlos,et al. Luminescent multifunctional lanthanides-based metal-organic frameworks. , 2011, Chemical Society reviews.
[23] E. Coronado,et al. Multifunctionality in hybrid magnetic materials based on bimetallic oxalate complexes. , 2011, Chemical Society reviews.
[24] C. Serre,et al. Why hybrid porous solids capture greenhouse gases? , 2011, Chemical Society reviews.
[25] M. Allendorf,et al. Metal‐Organic Frameworks: A Rapidly Growing Class of Versatile Nanoporous Materials , 2011, Advanced materials.
[26] Toon Verstraelen,et al. TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics , 2010, J. Chem. Inf. Model..
[27] M. Vandichel,et al. The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexene oxidation. , 2010, Chemical communications.
[28] V. V. Speybroeck,et al. Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion , 2010 .
[29] C. Serre,et al. Functionalization in flexible porous solids: effects on the pore opening and the host-guest interactions. , 2010, Journal of the American Chemical Society.
[30] Dan Zhao,et al. Potential applications of metal-organic frameworks , 2009 .
[31] S. Kitagawa,et al. Soft porous crystals. , 2009, Nature chemistry.
[32] David Farrusseng,et al. Metall‐organische Gerüste für die Katalyse , 2009 .
[33] C. Pinel,et al. Metal-organic frameworks: opportunities for catalysis. , 2009, Angewandte Chemie.
[34] V Van Speybroeck,et al. Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules. , 2009, Journal of chemical theory and computation.
[35] Sang Soo Han,et al. Recent advances on simulation and theory of hydrogen storage in metal-organic frameworks and covalent organic frameworks. , 2009, Chemical Society reviews.
[36] Omar K Farha,et al. Metal-organic framework materials as catalysts. , 2009, Chemical Society reviews.
[37] Hong-Cai Zhou,et al. Selective gas adsorption and separation in metal-organic frameworks. , 2009, Chemical Society reviews.
[38] M. Kurmoo. Magnetic metal-organic frameworks. , 2009, Chemical Society reviews.
[39] M. Allendorf,et al. Luminescent metal-organic frameworks. , 2009, Chemical Society reviews.
[40] Mircea Dincă,et al. Hydrogen storage in metal-organic frameworks. , 2009, Chemical Society reviews.
[41] François-Xavier Coudert,et al. Double structural transition in hybrid material MIL-53 upon hydrocarbon adsorption: the thermodynamics behind the scenes. , 2009, Journal of the American Chemical Society.
[42] R. Wheatley,et al. Redefining the atom: atomic charge densities produced by an iterative stockholder approach. , 2008, Chemical communications.
[43] Joachim Sauer,et al. Application of semiempirical long‐range dispersion corrections to periodic systems in density functional theory , 2008, J. Comput. Chem..
[44] Toon Verstraelen,et al. ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks , 2008, J. Chem. Inf. Model..
[45] T Verstraelen,et al. Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach. , 2008, Journal of chemical theory and computation.
[46] M Waroquier,et al. Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems. , 2007, The Journal of chemical physics.
[47] Patrick Bultinck,et al. Critical analysis and extension of the Hirshfeld atoms in molecules. , 2007, The Journal of chemical physics.
[48] Stefan Grimme,et al. Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction , 2006, J. Comput. Chem..
[49] U. Mueller,et al. Metal–organic frameworks—prospective industrial applications , 2006 .
[50] Omar M. Yaghi,et al. Metal-organic frameworks: a new class of porous materials , 2004 .
[51] S. Kitagawa,et al. Funktionale poröse Koordinationspolymere , 2004 .
[52] Susumu Kitagawa,et al. Functional porous coordination polymers. , 2004, Angewandte Chemie.
[53] J. Marrot,et al. A breathing hybrid organic-inorganic solid with very large pores and high magnetic characteristics. , 2002, Angewandte Chemie.
[54] Michael O'Keeffe,et al. Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage , 2002, Science.
[55] Yingkai Zhang,et al. Describing van der Waals interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional , 1997 .
[56] K. Burke,et al. Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] , 1997 .
[57] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[58] Kresse,et al. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.
[59] G. Kresse,et al. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .
[60] Hafner,et al. Ab initio molecular dynamics for liquid metals. , 1995, Physical review. B, Condensed matter.
[61] Blöchl,et al. Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.
[62] Hafner,et al. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. , 1994, Physical review. B, Condensed matter.
[63] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[64] Corwin Hansch,et al. A survey of Hammett substituent constants and resonance and field parameters , 1991 .
[65] A. Becke. A multicenter numerical integration scheme for polyatomic molecules , 1988 .
[66] Parr,et al. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.
[67] F. L. Hirshfeld. Bonded-atom fragments for describing molecular charge densities , 1977 .
[68] Robert W. Taft,et al. Polar and Steric Substituent Constants for Aliphatic and o-Benzoate Groups from Rates of Esterification and Hydrolysis of Esters1 , 1952 .
[69] C. Detavernier,et al. The coordinatively saturated vanadium MIL-47 as a low leaching heterogeneous catalyst in the oxidation of cyclohexene , 2012 .
[70] Gérard Férey,et al. Hybrid porous solids: past, present, future. , 2008, Chemical Society reviews.
[71] W. R. Wadt,et al. Ab initio effective core potentials for molecular calculations , 1984 .