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Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
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Simple Chemical Transformation of Lignocellulosic Biomass into Furans for Fuels and Chemicals
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ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P( t -Bu) 3 ) 2 + H 2 Oxidative Addition
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Density functional theory study of the Lewis acid-catalyzed Diels-Alder reaction of nitroalkenes with vinyl ethers using aluminum derivatives
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Furans as offspring of sugars and polysaccharides and progenitors of a family of remarkable polymers: a review of recent progress
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Die Erhaltung der Orbitalsymmetrie
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Quantitative characterization of the global electrophilicity power of common diene/dienophile pairs in Diels–Alder reactions
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Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies
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p -Xylene Oxidation to Terephthalic Acid: A Literature Review Oriented toward Process Optimization and Development
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Electrophilicity Index
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A density functional theory study for the Diels–Alder reaction between N-acyl-1-aza-1,3-butadienes and vinylamines. Lewis acid catalyst and solvent effects
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DFT Study of Solvent Effects in Acid-Catalyzed Diels–Alder Cycloadditions of 2,5-Dimethylfuran and Maleic Anhydride
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