D. Doren

发表

Development of a ReaxFF reactive force field for aqueous chloride and copper chloride.

V. S. Bryantsev, O. Rahaman, A. V. van Duin, 2010, The journal of physical chemistry. A.

Neural network models of potential energy surfaces

Steven D. Brown, August W. Calhoun, D. Doren, 1995 .

A FEATURE TAXONOMY FOR NETWORK TRAFFIC by Arshiya Khan A thesis submitted to the Faculty of the University of Delaware in partial fulfillment of the requirements for the degree of Master of Science in Cybersecurity

D. Doren, K. Barner, Arshiya Khan, 2019 .

Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases.

Kersti Hermansson, David Raymand, William A Goddard, 2010, The journal of physical chemistry. A.

NON-MOTORIZED FACILITIES CAPACITY AND LEVEL OF SERVICE AT INTERSECTIONS IN A CONNECTED AND AUTONOMOUS VEHICLES ENVIRONMENT by

D. Doren, A. Faghri, Ming Li, 2019 .

Adsorption of water on Si(100)-(2×1): A study with density functional theory

D. Doren, R. Konecny, R. Konečný, 1997 .

Structure analysis and photocatalytic properties of spinel zinc gallium oxonitrides.

D. Doren, R. Lobo, F. Jiao, 2011, Chemistry.

First-principles calculations on TiO2 doped by N, Nd, and vacancy

D. Doren, Y. Wang, 2005 .

Density and Temperature Dependences of Hydration Free Energy of Na+ and Cl- at Supercritical Conditions Predicted by ab Initio/Classical Free Energy Perturbation

Douglas J. Doren, D. Doren, Wenbin Liu, 2003 .

Free energy perturbation study of water dimer dissociation kinetics.

Yi Ming, Douglas J Doren, D. Doren, 2004, The Journal of chemical physics.

A spinel oxynitride with visible-light photocatalytic activity.

D. Doren, R. Lobo, Venkata Bharat Ram Boppana, 2010, ChemSusChem.

On the Role of Small Amines in Zeolite Synthesis

D. Doren, J. L. Schlenker, S. L. Lawton, 1999 .

Electronic structures of V-doped anatase TiO2

D. Doren, Y. Wang, 2005 .

Photocatalytic oxidation of ethylene by ammonium exchanged ETS-10 and AM-6

D. Doren, R. Lobo, M. Nash, 2009 .

Quantum mechanical estimation of Abraham hydrogen bond parameters using 1:1 donor–acceptor complexes

O. Rahaman, D. Doren, D. D. Toro, 2014 .

DFT Study of Solvent Effects in Acid-Catalyzed Diels-Alder Cycloadditions of 2,5-Dimethylfuran and Maleic Anhydride.

D. Doren, S. Caratzoulas, T. Salavati-fard, 2015, The journal of physical chemistry. A.

Band gap tailoring of Nd3+-doped TiO2 nanoparticles

D. Doren, Jingguang G. Chen, M. Barteau, 2003 .

High-temperature dehydrogenation of Brønsted acid sites in zeolites.

D. Doren, R. Lobo, Dustin W. Fickel, 2008, Journal of the American Chemical Society.

X-ray photoelectron spectroscopy of nitromethane adsorption products on Si(100): A model for N 1s core-level shifts in silicon oxynitride films

D. Doren, R. Opila, I. Hubner, 2004 .

1,3-dipolar cycloadditions on Si(100)-2×1: Theoretical studies of novel attachment chemistry for organic monolayers

D. Doren, J. Barriocanal, 2000 .

Energetics of silicon hydrides on the Si(100)-(2×1) surface

D. Doren, A. Brown, 1998 .

Density Functional Theory Calculations for Simple Oxametallacycles: Trends across the Periodic Table

D. Doren, M. Mavrikakis, M. Barteau, 1998 .

Insights into homogeneous catalysis from first-principles theory : density functional studies of inorganic cobalt complexes

D. Doren, K. Theopold, R. Konecny, 1999 .

Binding of styrene on silicon (111)-7 × 7 surfaces as a model molecular electronics system

D. Doren, R. Opila, Jingguang G. Chen, 2012 .

Dioxygen activation with sterically hindered tris(pyrazolyl)borate cobalt complexes

D. Doren, O. Reinaud, K. Theopold, 1997 .

Spin surface crossing in chromium-mediated olefin epoxidation with O(2).

D. Doren, A. Rheingold, K. Theopold, 2002, Journal of the American Chemical Society.

Cycloaddition reactions of unsaturated hydrocarbons on the Si(100)-(2×1) surface: theoretical predictions

D. Doren, R. Konecny, 1998 .

Cyclohexenone Construction by Intramolecular Alkylidene C−H Insertion: Synthesis of (+)-Cassiol

D. Doren, D. Taber, R. P. Meagley, 1996 .

Identification of Mixed Valence Vanadium in ETS-10 Using Electron Paramagnetic Resonance, 51V Solid-State Nuclear Magnetic Resonance, and Density Functional Theory Studies

D. Doren, R. Lobo, T. Polenova, 2009 .

Photocatalytic Activity of Vanadium-Substituted ETS-10

D. Doren, R. Lobo, I. Wachs, 2007 .

Catalysis of the Diels–Alder Reaction of Furan and Methyl Acrylate in Lewis Acidic Zeolites

D. Doren, S. Caratzoulas, R. Lobo, 2017 .

DIVERSITY WITHIN THE HARMFUL ALGAL SPECIES HETEROSIGMA

D. Doren, M. Moline, K. Coyne, 2018 .

High-temperature dehydrogenation of defective silicalites

D. Doren, R. Lobo, Dustin W. Fickel, 2010 .

FREE ENERGIES OF SOLVATION WITH QUANTUM MECHANICAL INTERACTION ENERGIES FROM CLASSICAL MECHANICAL SIMULATIONS

Douglas J. Doren, D. Doren, Eric M. Yezdimer, 1999 .

Kinetics and Dynamics of Hydrogen Adsorption and Desorption on Silicon Surfaces

D. Doren, 2007 .

Two‐electron atoms near the one‐dimensional limit

D. Doren, D. Herschbach, 1987 .

Accurate semiclassical electronic structure from dimensional singularities

D. Doren, D. Herschbach, D. R. Herschbach, 1985 .

Effects of vanadium substitution on the structure and photocatalytic behavior of ETS-10

D. Doren, R. Lobo, M. Nash, 2007 .

CHARACTERIZATION OF P27 IN OSTEOSARCOMA by Arthur W. Currier A thesis submitted to the Faculty of the University of Delaware in partial fulfillment of the requirements for the degree of Master of Science in the Biological Sciences

J. Pelesko, D. Doren, V. Fowler, 2019 .

Dissociative adsorption of silane on the Si(100)-(2×1) surface

D. Doren, A. Brown, 1999 .

Theoretical Prediction of a Facile Diels−Alder Reaction on the Si(100)-2×1 Surface

D. Doren, R. Konecny, 1997 .

Reactions of nitromethane on Si(100): First-principles predictions

D. Doren, J. Barriocanal, 2000 .

Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations

M. Head‐Gordon, D. Doren, M. Gordon, 2003 .

Kinetically favored adsorbate ordering: Hydrogen and iodine on the si(100)-2 x 1 surface

D. Doren, A. Teplyakov, K. M. Bulanin, 2002 .

Comment on “An ab initio cluster study of the structure of the Si(001) surface” [J. Chem. Phys. 112, 2994 (2000)]

D. Doren, J. S. Hess, 2000 .

Adsorption of BH3on Si(100)−(2×1)

D. Doren, R. Konecny, 1997 .

First principles calculation of prepairing mechanism for H2 desorption from Si(100)−2×1

D. Doren, S. Pai, 1995 .

Mechanistic insight into gas-phase reactions of hydrogen atom with disilane and hydrogen atom etching of silicon surfaces

D. Doren, K. Dobbs, 1993 .

Analysis of Ga coordination environment in novel spinel zinc gallium oxy-nitride photocatalysts

D. Doren, R. Lobo, Venkata Bharat Ram Boppana, 2010 .

CO diffusion on Pt(111) by time-resolved surface infrared spectroscopy

D. Doren, Y. Chabal, S. Christman, 1989 .

CO diffusion on Pt(111) with time-resolved infrared-pulsed molecular beam methods : critical tests and analysis

D. Doren, Y. Chabal, S. Christman, 1990 .

A perspective on the modeling of biomass processing

D. Doren, D. Vlachos, S. Sandler, 2012 .

Dynamics of precursor‐mediated chemisorption

Douglas J. Doren, John C. Tully, D. Doren, 1991 .

Precursor-mediated adsorption and desorption: a theoretical analysis

Douglas J. Doren, John C. Tully, D. Doren, 1988 .

Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization.

William A Goddard, Douglas J Doren, O. Rahaman, 2011, The journal of physical chemistry. B.

Functionalization of Diamond(100) by Cycloaddition of Butadiene: First-Principles Theory

D. Doren, D. R. Fitzgerald, 2000 .

Structure of Styrene Molecular Lines on Si(100)-(2 × 1):H

D. Doren, Liu Yang, 2008 .

Dynamics of molecular surface diffusion: Energy distributions and rotation–translation coupling

D. Doren, K. Dobbs, 1993 .

Theory of Reactive Adsorption on Si(100)

D. Doren, A. Brown, R. Konecny, 1996 .

Structural Distortion of the TpCo-L Fragment (Tp = tris(pyrazolyl)borate). Analysis by X-ray Diffraction and Density Functional Theory

D. Doren, K. Theopold, J. L. Detrich, 1996 .

Structure and energetics of nanometer size clusters of sulfuric acid with ammonia and dimethylamine.

D. Doren, M. Johnston, B. Bzdek, 2012, The journal of physical chemistry. A.

Lewis Acid Site and Hydrogen-Bond-Mediated Polarization Synergy in the Catalysis of Diels–Alder Cycloaddition by Band-Gap Transition-Metal Oxides

D. Doren, S. Caratzoulas, R. Lobo, 2018, ACS Catalysis.

Solvent effects in acid-catalyzed dehydration of the Diels-Alder cycloadduct between 2,5-dimethylfuran and maleic anhydride

D. Doren, S. Caratzoulas, T. Salavati-fard, 2017 .

Dynamics of molecular surface diffusion: Origins and consequences of long jumps

D. Doren, K. Dobbs, 1992 .

Ammonia adsorption on MgO(100): A density functional theory study

D. Doren, Y. Nakajima, 1996 .

Electronic and geometric properties of ETS-10: QM/MM studies of cluster models.

D. Doren, R. Lobo, A. Zimmerman, 2006, The journal of physical chemistry. B.

Transition Metal Substitution in ETS-10 : DFT Calculations and a Simple Model for Electronic Structure Prediction

B. Ogunnaike, D. Doren, A. Shough, 2009 .

Hydration free energy and potential of mean force for a model of the sodium chloride ion pair in supercritical water with ab initio solute–solvent interactions

D. Doren, Wenbin Liu, R. Wood, 2003 .

The hydration free energy of aqueous Na+ and Cl- at high temperatures predicted by ab initio/classical free energy perturbation: 973 K with 0.535 g/cm3 and 573 K with 0.725 g/cm3

D. Doren, Wenbin Liu, R. Wood, 2002 .

Exploring the ab initio/classical free energy perturbation method: The hydration free energy of water

D. Doren, Eric M. Yezdimer, Wenbin Liu, 2000 .

Formation and growth of molecular clusters containing sulfuric acid, water, ammonia, and dimethylamine.

D. Doren, M. Johnston, J. DePalma, 2014, The journal of physical chemistry. A.

Prediction of the Gibbs energies and an improved equation of state for water at extreme conditions from ab initio energies with classical simulations

D. Doren, E. Shock, Wenbin Liu, 2001 .

A visible light photocatalyst: effects of vanadium substitution on ETS-10.

D. Doren, R. Lobo, Anne Marie Shough, 2007, Physical chemistry chemical physics : PCCP.

Dynamics of molecular surface diffusion: energy transfer between adsorbate modes

D. Doren, S. Pai, 1993 .

Kinetics of step‐site filling for CO/Ni(9,1,1): A pulsed molecular beam‐surface infrared study

D. Doren, A. Brown, J. Reutt-Robey, 1994 .

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

Trilce Estrada, Charles L. Brooks, Michela Taufer, 2011, J. Chem. Inf. Model..

Allele specific expression in various tissues of Gallus gallus domesticus

Shawn W. Polson, D. Doren, R. Wisser, 2018 .

Comparison of TIP5P water model and TIP4P water model in cluster nucleation kinetics study through umbrella sampling and free energy perturbation

Jianzhong Liu, Douglas J. Doren, D. Doren, 2006 .

Free energy perturbation and dynamical nucleation study of water dimer and trimer through TIP5P water model

Jianzhong Liu, Douglas J. Doren, D. Doren, 2006 .

Structure of an accurate ab initio model of the aqueous Cl- ion at high temperatures.

D. Doren, Wenbin Liu, R. Wood, 2006, The journal of physical chemistry. B.

Neural Network Models of Potential Energy Surfaces: Prototypical Examples.

James B Witkoskie, Douglas J Doren, D. Doren, 2005, Journal of chemical theory and computation.

Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization.

O. Rahaman, A. V. van Duin, W. Goddard, 2011, The journal of physical chemistry. B.

Rapid calculation of the structures of solutions with ab initio interaction potentials

D. Doren, Wenbin Liu, R. Wood, 2002 .