Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases
van Duin, Adri C. T, Bryantsev, Vyacheslav S, Diallo, Mamadou S, Goddard, William A, Rahaman, Obaidur, Doren, Douglas J, Raymand, David, Hermansson, Kersti
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.09.2010)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.09.2010)
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Formation and Growth of Molecular Clusters Containing Sulfuric Acid, Water, Ammonia, and Dimethylamine
DePalma, Joseph W, Doren, Douglas J, Johnston, Murray V
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.07.2014)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.07.2014)
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Journal Article
Catalysis of the Diels–Alder Reaction of Furan and Methyl Acrylate in Lewis Acidic Zeolites
Salavati-fard, Taha, Caratzoulas, Stavros, Lobo, Raul F, Doren, Douglas J
Published in ACS catalysis (03.03.2017)
Published in ACS catalysis (03.03.2017)
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DFT Study of Solvent Effects in Acid-Catalyzed Diels–Alder Cycloadditions of 2,5-Dimethylfuran and Maleic Anhydride
Salavati-fard, Taha, Caratzoulas, Stavros, Doren, Douglas J
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.09.2015)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.09.2015)
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Journal Article
High-Temperature Dehydrogenation of Brønsted Acid Sites in Zeolites
Nash, Michael J, Shough, Anne Marie, Fickel, Dustin W, Doren, Douglas J, Lobo, Raul F
Published in Journal of the American Chemical Society (27.02.2008)
Published in Journal of the American Chemical Society (27.02.2008)
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Journal Article
A perspective on the modeling of biomass processing
Guo, Na, Caratzoulas, Stavros, Doren, Douglas J, Sandler, Stanley I, Vlachos, Dionisios G
Published in Energy & environmental science (01.01.2012)
Published in Energy & environmental science (01.01.2012)
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Journal Article
Structure and Energetics of Nanometer Size Clusters of Sulfuric Acid with Ammonia and Dimethylamine
DePalma, Joseph W, Bzdek, Bryan R, Doren, Douglas J, Johnston, Murray V
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.01.2012)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.01.2012)
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Journal Article
Lewis Acid Site and Hydrogen-Bond-Mediated Polarization Synergy in the Catalysis of Diels–Alder Cycloaddition by Band-Gap Transition-Metal Oxides
Salavati-fard, Taha, Vasiliadou, Efterpi S, Jenness, Glen R, Lobo, Raul F, Caratzoulas, Stavros, Doren, Douglas J
Published in ACS catalysis (04.01.2019)
Published in ACS catalysis (04.01.2019)
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Journal Article
Free energy perturbation study of water dimer dissociation kinetics
Ming, Yi, Lai, Geeling, Tong, Chinghang, Wood, Robert H, Doren, Douglas J
Published in The Journal of chemical physics (08.07.2004)
Published in The Journal of chemical physics (08.07.2004)
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Journal Article
Cyclohexenone Construction by Intramolecular Alkylidene C−H Insertion: Synthesis of (+)-Cassiol
Taber, Douglass F, Meagley, Robert P, Doren, Douglas J
Published in Journal of organic chemistry (23.08.1996)
Published in Journal of organic chemistry (23.08.1996)
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Journal Article
On the Role of Small Amines in Zeolite Synthesis
Rollmann, L. Deane, Schlenker, John L, Lawton, Stephen L, Kennedy, Carrie L, Kennedy, Gordon J, Doren, Douglas J
Published in The journal of physical chemistry. B (26.08.1999)
Published in The journal of physical chemistry. B (26.08.1999)
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Journal Article
Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride
Rahaman, Obaidur, van Duin, Adri C. T, Bryantsev, Vyacheslav S, Mueller, Jonathan E, Solares, Santiago D, Goddard, William A, Doren, Douglas J
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (18.03.2010)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (18.03.2010)
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