Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization von Rahaman, Obaidur, van Duin, Adri C. T, Goddard, William A, Doren, Douglas J

Volltext

Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases von van Duin, Adri C. T, Bryantsev, Vyacheslav S, Diallo, Mamadou S, Goddard, William A, Rahaman, Obaidur, Doren, Douglas J, Raymand, David, Hermansson, Kersti

Volltext

Formation and Growth of Molecular Clusters Containing Sulfuric Acid, Water, Ammonia, and Dimethylamine von DePalma, Joseph W, Doren, Douglas J, Johnston, Murray V

Volltext

Conductivity of Styrene Lines on Si(100)-(2×1):H: Effects of Molecular Orientation and Surface Charge von Yang, Liu, Doren, Douglas J

Volltext

A Spinel Oxynitride with Visible-Light Photocatalytic Activity von Boppana, Venkata Bharat Ram, Doren, Douglas J., Lobo, Raul F.

Volltext

Catalysis of the Diels–Alder Reaction of Furan and Methyl Acrylate in Lewis Acidic Zeolites von Salavati-fard, Taha, Caratzoulas, Stavros, Lobo, Raul F, Doren, Douglas J

Volltext

DFT Study of Solvent Effects in Acid-Catalyzed Diels–Alder Cycloadditions of 2,5-Dimethylfuran and Maleic Anhydride von Salavati-fard, Taha, Caratzoulas, Stavros, Doren, Douglas J

Volltext

Structure Analysis and Photocatalytic Properties of Spinel Zinc Gallium Oxonitrides von Ram Boppana, Venkata Bharat, Schmidt, Heather, Jiao, Feng, Doren, Douglas J., Lobo, Raul F.

Volltext

Structure and Energetics of Nanometer Size Clusters of Sulfuric Acid with Ammonia and Dimethylamine von DePalma, Joseph W, Bzdek, Bryan R, Doren, Douglas J, Johnston, Murray V

Volltext

Structure of Styrene Molecular Lines on Si(100)-(2 × 1):H von Yang, Liu, Doren, Douglas J

Volltext

Solvent effects in acid-catalyzed dehydration of the Diels-Alder cycloadduct between 2,5-dimethylfuran and maleic anhydride von Salavati-fard, Taha, Caratzoulas, Stavros, Doren, Douglas J.

Volltext

A perspective on the modeling of biomass processing von Guo, Na, Caratzoulas, Stavros, Doren, Douglas J, Sandler, Stanley I, Vlachos, Dionisios G

Volltext

Lewis Acid Site and Hydrogen-Bond-Mediated Polarization Synergy in the Catalysis of Diels–Alder Cycloaddition by Band-Gap Transition-Metal Oxides von Salavati-fard, Taha, Vasiliadou, Efterpi S, Jenness, Glen R, Lobo, Raul F, Caratzoulas, Stavros, Doren, Douglas J

Volltext

Solvent effects in acid-catalyzed dehydration of the Diels-Alder cycloadduct between 2,5-dimethylfuran and maleic anhydride von Salavati-fard, Taha, Caratzoulas, Stavros, Doren, Douglas J.

Volltext

High-Temperature Dehydrogenation of Brønsted Acid Sites in Zeolites von Nash, Michael J, Shough, Anne Marie, Fickel, Dustin W, Doren, Douglas J, Lobo, Raul F

Volltext

Quantum mechanical estimation of Abraham hydrogen bond parameters using 1:1 donor-acceptor complexes von Rahaman, Obaidur, Doren, Douglas J., Di Toro, Dominic M.

Volltext

Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride von Rahaman, Obaidur, van Duin, Adri C. T, Bryantsev, Vyacheslav S, Mueller, Jonathan E, Solares, Santiago D, Goddard, William A, Doren, Douglas J

Volltext

Transition Metal Substitution in ETS-10: DFT Calculations and a Simple Model for Electronic Structure Prediction von Shough, Anne Marie, Doren, Douglas J, Ogunnaike, Babatunde

Volltext

Neural Network Models of Potential Energy Surfaces:  Prototypical Examples von Witkoskie, James B, Doren, Douglas J

Volltext

Free energy perturbation study of water dimer dissociation kinetics von Ming, Yi, Lai, Geeling, Tong, Chinghang, Wood, Robert H, Doren, Douglas J

Volltext