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Mechanistic insights for enhancing activity and stability of Nb-incorporated silicates for selective ethylene epoxidation

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TLDR
Significant ethylene epoxidation activity was observed over niobium (Nb) incorporated mesoporous silicate materials Nb-KIT-5, NbMCM-48, and NbTUD-1, with hydrogen peroxide (H2O2) as oxidant and methanol (MeOH) as solvent under mild operating conditions (35°C and 50 ¼ bar) as mentioned in this paper.
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This article is published in Journal of Catalysis.The article was published on 2016-04-01 and is currently open access. It has received 43 citations till now. The article focuses on the topics: Mesoporous silicate & Ethylene oxide.

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Toward understanding the unusual reactivity of mesoporous niobium silicates in epoxidation of CC bonds with hydrogen peroxide

TL;DR: In this paper, a kinetic and mechanistic investigation of two representative substrates, cyclooctene (CyO) and 2-methyl-1,4-naphthoquinone (MNQ), over two mesoporous niobium silicates with predominantly di(oligo)meric or isolated Nb(V) sites was performed.
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ZnTa-TUD-1 as an easily prepared, highly efficient catalyst for the selective conversion of ethanol to 1,3-butadiene

TL;DR: In this article, high performances in the conversion of ethanol to 1,3-butadiene were achieved with a Zn(II) and Ta(V) catalyst supported on TUD-1, a mesoporous silica.
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Identifying Catalytically Active Mononuclear Peroxoniobate Anion of Ionic Liquids in the Epoxidation of Olefins

TL;DR: In this paper, the organic carboxylic acid coordinated monomeric peroxoniobate-based ionic liquids (ILs) [TBA][NbO(OH)2(R)] (TBA = tetrabutylammonium; R = lactic acid (LA), glycolic acid (GLY), malic acid(MA)) were prepared and fully characterized by elemental analysis, NMR, IR, Raman, TGA, 93Nb NMR and HRMS.
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Catalytic conversion of CO2 and shale gas-derived substrates into saturated carbonates and derivatives: Catalyst design, performances and reaction mechanism

TL;DR: In this paper, the key strategies for rational design of homogeneous and heterogeneous catalytic materials with comprehensive and critical discussion on catalyst synthesis, structures and plausible reaction mechanisms based on the work in the past 5 years are presented.
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Liquid-Phase Epoxidation of Light Olefins over W and Nb Nanocatalysts

TL;DR: In this article, the authors reviewed the recent research progress on heterogeneous W and Nb nanocatalysts for facile liquid-phase epoxidation and provided insights into fundamental understanding on novel nano-catalytic chemistry and improving activity, selectivity, and stability.
References
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Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
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Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

TL;DR: In this article, the Coulomb, exchange, and core-orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg have been replaced by the ab initio effective core potentials (ECP).
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NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations

TL;DR: An overview of NWChem is provided focusing primarily on the core theoretical modules provided by the code and their parallel performance, as well as Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures.
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A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.

TL;DR: The new local density functional, called M06-L, is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density, and it is parametrized to satisfy the uniform-electron-gas limit.
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Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton

TL;DR: In this paper, correlation consistent and augmented correlation consistent basis sets for the third row main group atoms gallium through krypton were determined for the gallium atom, and the results showed good convergence to an apparent complete basis set limit.
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