Publications by authors named "DJ Doren"

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

J Phys Chem A· September 2015

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Formation and growth of molecular clusters containing sulfuric acid, water, ammonia, and dimethylamine.
Joseph W DePalma, Douglas J Doren, Murray V Johnston

J Phys Chem A· July 2014

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Structure and energetics of nanometer size clusters of sulfuric acid with ammonia and dimethylamine.
Joseph W DePalma, Bryan R Bzdek, Douglas J Doren, Murray V Johnston

J Phys Chem A· January 2012

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Structure analysis and photocatalytic properties of spinel zinc gallium oxonitrides.
Venkata Bharat Ram Boppana, Heather Schmidt, Feng Jiao, Douglas J Doren, Raul F Lobo

Chemistry· October 2011

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Evaluation of several two-step scoring functions based on linear interaction energy, effective ligand size, and empirical pair potentials for prediction of protein-ligand binding geometry and free energy.
Obaidur Rahaman, Trilce P Estrada, Douglas J Doren, Michela Taufer, Charles L Brooks

J Chem Inf Model· September 2011

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Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization.
Obaidur Rahaman, Adri C T van Duin, William A Goddard, Douglas J Doren

J Phys Chem B· January 2011

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Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases.
Adri C T van Duin, Vyacheslav S Bryantsev, Mamadou S Diallo, William A Goddard, Obaidur Rahaman, Douglas J Doren

J Phys Chem A· September 2010

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A spinel oxynitride with visible-light photocatalytic activity.
Venkata Bharat Ram Boppana, Douglas J Doren, Raul F Lobo

ChemSusChem· July 2010

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Development of a ReaxFF reactive force field for aqueous chloride and copper chloride.
Obaidur Rahaman, Adri C T van Duin, Vyacheslav S Bryantsev, Jonathan E Mueller, Santiago D Solares, Douglas J Doren

J Phys Chem A· March 2010

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Polyfunctional methodology for improved DFT thermochemical predictions.
Anne Marie Shough, Douglas J Doren, Dominic M Di Toro

J Phys Chem A· October 2008

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Structure of an accurate ab initio model of the aqueous Na+ ion at high temperatures.
Haitao Dong, Wenbin Liu, Douglas J Doren, Robert H Wood

J Phys Chem B· October 2008

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Sodium chloride in supercritical water as a function of density: potentials of mean force and an equation for the dissociation constant from 723 to 1073 K and from 0 to 0.9 g/cm(3).
Wenbin Liu, Robert H Wood, Douglas J Doren

J Phys Chem B· June 2008

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High-temperature dehydrogenation of Brønsted acid sites in zeolites.
Michael J Nash, Anne Marie Shough, Dustin W Fickel, Douglas J Doren, Raul F Lobo

J Am Chem Soc· February 2008

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A visible light photocatalyst: effects of vanadium substitution on ETS-10.
Anne Marie Shough, Raul F Lobo, Douglas J Doren

Phys Chem Chem Phys· October 2007

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Electronic and geometric properties of ETS-10: QM/MM studies of cluster models.
Anne Marie Zimmerman, Douglas J Doren, Raul F Lobo

J Phys Chem B· May 2006

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

J Chem Theory Comput· January 2005

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

J Chem Phys· July 2004

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Spin surface crossing in chromium-mediated olefin epoxidation with O(2).
James S Hess, Somying Leelasubcharoen, Arnold L Rheingold, Douglas J Doren, Klaus H Theopold

J Am Chem Soc· March 2002

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Cycloaddition of carbonyl compounds on Si(100): new mechanisms and approaches to selectivity for surface cycloaddition reactions.
J A Barriocanal, D J Doren

J Am Chem Soc· August 2001

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Microscopic CO diffusion on a Pt(111) surface by time-resolved infrared spectroscopy.
JE Reutt-Robey, DJ Doren, YJ Chabal, SB Christman

Phys Rev Lett· December 1988

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Spatial dimension as an expansion parameter in quantum mechanics.
DJ Doren, DR Herschbach

Phys Rev A Gen Phys· October 1986

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C
Convergence properties and resummation of the 1/D expansion.
DJ Doren, DR Herschbach

Phys Rev A Gen Phys· October 1986

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