Search Results - "Vasiliu, Monica"

The Least Stable Isomer of BN Naphthalene: Toward Predictive Trends for the Optoelectronic Properties of BN Acenes by Liu, Zhiqiang, Ishibashi, Jacob S. A, Darrigan, Clovis, Dargelos, Alain, Chrostowska, Anna, Li, Bo, Vasiliu, Monica, Dixon, David A, Liu, Shih-Yuan

“…The least stable isomer of the parental BN naphthalene series has been synthesized in a simple four-step sequence. Its experimental electronic structure…”
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Late-Stage Functionalization of 1,2-Dihydro-1,2-azaborines via Regioselective Iridium-Catalyzed C–H Borylation: The Development of a New N,N-Bidentate Ligand Scaffold by Baggett, Andrew W, Vasiliu, Monica, Li, Bo, Dixon, David A, Liu, Shih-Yuan

“…The first general late-stage functionalization of monocyclic 1,2-azaborines at the C(6) position is described. Ir-catalyzed C–H borylation occurs…”
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A Computational Assessment of Actinide Dioxide Cations AnO22+ for An = U to Lr: The Limited Stability Range of the Hexavalent Actinyl Moiety, [O═An═O]2 by Vasiliu, Monica, Jian, Tian, Gibson, John K, Peterson, Kirk A, Dixon, David A

“…In this work, the isolated gas-phase actinide dioxide dications, AnO22+, were evaluated by DFT and coupled cluster CCSD(T) calculations for 12 actinides, An =…”
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MgO-Supported Iridium Metal Pair-Site Catalysts Are More Active and Resistant to CO Poisoning than Analogous Single-Site Catalysts for Ethylene Hydrogenation and Hydrogen–Deuterium Exchange by Guan, Erjia, Debefve, Louise, Vasiliu, Monica, Zhang, Shengjie, Dixon, David A, Gates, Bruce C

“…Atomically dispersed supported catalysts are drawing wide attention because they offer properties different from those of conventional catalysts, with…”
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Substituent Effects on the Properties of Borafluorenes by Smith, Mallory F, Cassidy, S. Joel, Adams, Ian A, Vasiliu, Monica, Gerlach, Deidra L, Dixon, David A, Rupar, Paul A

“…A series of substituted 9-borafluorenes were studied both experimentally and computationally in order to assess substituent effects on the optical and…”
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Diels-Alder Reactions of 1,2-Azaborines by Burford, Richard J., Li, Bo, Vasiliu, Monica, Dixon, David A., Liu, Shih-Yuan

“…Diels–Alder reactions employing 1,2‐azaborine heterocycles as 1,3‐dienes are reported. Carbocyclic compounds with high stereochemical and functional complexity…”
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Prediction of the Thermodynamic Properties of Key Products and Intermediates from Biomass by Vasiliu, Monica, Guynn, Kurt, Dixon, David A

“…The high-level G3MP2 computational chemistry method was used to predict the thermodynamic properties of a wide range of compounds relevant to the conversion of…”
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A Modular Synthetic Approach to Monocyclic 1,4-Azaborines by Liu, Xuguang, Zhang, Yuanzhe, Li, Bo, Zakharov, Lev N., Vasiliu, Monica, Dixon, David A., Liu, Shih-Yuan

“…A simple and general method for the synthesis of a wide range of monocyclic 1,4‐azaborines, including the first examples containing B heteroatoms is described…”
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Perfluoroalkyl Cobalt(III) Fluoride and Bis(perfluoroalkyl) Complexes: Catalytic Fluorination and Selective Difluorocarbene Formation by Leclerc, Matthew C, Bayne, Julia M, Lee, Graham M, Gorelsky, Serge I, Vasiliu, Monica, Korobkov, Ilia, Harrison, Daniel J, Dixon, David A, Baker, R. Tom

“…Four perfluoroalkyl cobalt­(III) fluoride complexes have been synthesized and characterized by elemental analysis, multinuclear NMR spectroscopy, X-ray…”
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Computational Study of Molecular Hydrogen Adsorption over Small (MO2) n Nanoclusters (M = Ti, Zr, Hf; n = 1 to 4) by Fang, Zongtang, Vasiliu, Monica, Peterson, Kirk A, Dixon, David A

“…Hydrogen adsorption on small group 4 metal oxide clusters for both the singlet and the first excited triplet states have been investigated by density…”
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Reversible Metal Aggregation and Redispersion Driven by the Catalytic Water Gas Shift Half-Reactions: Interconversion of Single-Site Rhodium Complexes and Tetrarhodium Clusters in Zeolite HY by Fang, Chia-Yu, Zhang, Shengjie, Hu, Yiqin, Vasiliu, Monica, Perez-Aguilar, Jorge E, Conley, Edward T, Dixon, David A, Chen, Cong-Yan, Gates, Bruce C

“…Rhodium gem-dicarbonyl complexes, Rh­(CO)2, bonded within the pore structure of zeolite HY and formed by the reaction of Rh­(CO)2(acac) (acac =…”
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Role of Electronegative Substituents on the Bond Energies in the Grubbs Metathesis Catalysts for M = Fe, Ru, Os by Vasiliu, Monica, Arduengo, Anthony J, Dixon, David A

“…Coupled cluster theory [CCSD­(T)] with the aug-cc-pVDZ/aug-cc-pVDZ-PP basis sets is used to predict the thermodynamic properties of models of the Grubbs…”
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Thermodynamic Acidity Studies of 6,6′-Dihydroxy-2,2′-bipyridine: A Combined Experimental and Computational Approach by Burks, Dalton B, Vasiliu, Monica, Dixon, David A, Papish, Elizabeth T

“…The organic ligand 6,6′-dihydroxy-2,2′-bipyridine (6,6′-dhbp) is frequently used to bind transition metals in order to form catalysts for many organic and…”
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Electrochemical and Spectroscopic Properties of Boron Dipyrromethene–Thiophene–Triphenylamine-Based Dyes for Dye-Sensitized Solar Cells by Kaneza, Nelly, Zhang, Jingtuo, Liu, Haiying, Archana, Panikar Sathyaseelan, Shan, Zhichao, Vasiliu, Monica, Polansky, Seth H, Dixon, David A, Adams, Rebecca E, Schmehl, Russell H, Gupta, Arunava, Pan, Shanlin

“…Because of the current increase in consumption of fossil fuels and its negative impact on the environment, clean energy technologies such as solar cells are…”
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Mechanism by which Tungsten Oxide Promotes the Activity of Supported V2O5/TiO2 Catalysts for NOX Abatement: Structural Effects Revealed by 51V MAS NMR Spectroscopy by Jaegers, Nicholas R., Lai, Jun‐Kun, He, Yang, Walter, Eric, Dixon, David A., Vasiliu, Monica, Chen, Ying, Wang, Chongmin, Hu, Mary Y., Mueller, Karl T., Wachs, Israel E., Wang, Yong, Hu, Jian Zhi

“…The selective catalytic reduction (SCR) of NOx with NH3 to N2 with supported V2O5(‐WO3)/TiO2 catalysts is an industrial technology used to mitigate toxic…”
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Thermochemistry of Lewis Adducts of BH3 and Nucleophilic Substitution of Triethylamine on NH3BH3 in Tetrahydrofuran by Potter, Robert G, Camaioni, Donald M, Vasiliu, Monica, Dixon, David A

“…The thermochemistry of the formation of Lewis base adducts of BH3 in tetrahydrofuran (THF) solution and the gas phase and the kinetics of substitution on…”
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Structures and Heats of Formation of Simple Alkali Metal Compounds: Hydrides, Chlorides, Fluorides, Hydroxides, and Oxides for Li, Na, and K by Vasiliu, Monica, Li, Shenggang, Peterson, Kirk A, Feller, David, Gole, James L, Dixon, David A

“…Geometry parameters, frequencies, heats of formation, and bond dissociation energies are predicted for simple alkali metal compounds (hydrides, chlorides,…”
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Prediction of Bond Dissociation Energies/Heats of Formation for Diatomic Transition Metal Compounds: CCSD(T) Works by Fang, Zongtang, Vasiliu, Monica, Peterson, Kirk A, Dixon, David A

“…It was recently reported ( J. Chem. Theory Comput. 2015, 11, 2036−2052 ) that the coupled cluster singles and doubles with perturbative triples method,…”
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Bond Dissociation Energies in Heavy Element Chalcogen and Halogen Small Molecules by Vasiliu, Monica, Peterson, Kirk A, Dixon, David A

“…Thermodynamic properties including bond dissociation energies (BDEs), heats of formation, and gas-phase acidities for the hydrides and dimers of chalcogens and…”
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Hydrolysis Reactions of the High Oxidation State Dimers Th2O4, Pa2O5, U2O6, and Np2O6. A Computational Study by Lontchi, Eddy M., Vasiliu, Monica, Dixon, David A.

“…The energetics of the hydrolysis reactions for high oxidation states of the dimeric actinide species Th2 IVO4, Pa2 VO5, and U2 VIO6 were calculated at the…”
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