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1

On the Role of Small Amines in Zeolite Synthesis. 2

Rollmann, L. Deane, Schlenker, John L., Kennedy, Carrie L., Kennedy, Gordon J., Doren, Douglas J.

Journal:

Journal of Physical Chemistry B

Year:

2000

Language:

english

File:

PDF, 84 KB

english, 2000

2

Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization

Rahaman, Obaidur, van Duin, Adri C. T., Goddard, William A., Doren, Douglas J.

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 4.78 MB

english, 2011

3

Amyloid-β associated cortical thinning in clinically normal elderly

J. Alex Becker, Trey Hedden, Jeremy Carmasin, Jacqueline Maye, Dorene M. Rentz, Deepti Putcha, Bruce Fischl, Douglas N. Greve, Gad A. Marshall, Stephen Salloway, Donald Marks, Randy L. Buckner, Reisa

Journal:

Annals of Neurology

Year:

2011

Language:

english

File:

PDF, 327 KB

english, 2011

4

PET scan investigations of Huntington's disease: Cerebral metabolic correlates of neurological features and functional decline

Dr Anne B. Young, John B. Penney, Simon Starosta-Rubinstein, Dorene S. Markel, Stanley Berent, Bruno Giordani, Richard Ehrenkaufer, Douglas Jewett, Richard Hichwa

Journal:

Annals of Neurology

Year:

1986

Language:

english

File:

PDF, 1.05 MB

english, 1986

5

Structure Analysis and Photocatalytic Properties of Spinel Zinc Gallium Oxonitrides

Venkata Bharat Ram Boppana, Heather Schmidt, Prof. Feng Jiao, Prof. Douglas J. Doren, Prof. Raul F. Lobo

Journal:

Chemistry - A European Journal

Year:

2011

Language:

english

File:

PDF, 1.23 MB

english, 2011

6

A Spinel Oxynitride with Visible-Light Photocatalytic Activity

Venkata Bharat Ram Boppana, Douglas J. Doren, Raul F. Lobo

Journal:

Year:

2010

Language:

english

File:

PDF, 315 KB

english, 2010

7

Dynamics of molecular surface diffusion: energy transfer between adsorbate modes

Sharmila Pai, Douglas Doren

Journal:

Surface Science Letters

Year:

1993

Language:

english

File:

PDF, 126 KB

english, 1993

8

High-temperature dehydrogenation of defective silicalites

Dustin W. Fickel, Anne Marie Shough, Douglas J. Doren, Raul F. Lobo

Journal:

Microporous and Mesoporous Materials

Year:

2010

Language:

english

File:

PDF, 608 KB

english, 2010

9

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

Michael J. Nash, Raul F. Lobo, Douglas J. Doren

Journal:

Applied Catalysis B: Environmental

Year:

2009

Language:

english

File:

PDF, 447 KB

english, 2009

10

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

Jianzhong Liu, Liu Yang, Douglas J. Doren

Journal:

Chemical Physics

Year:

2006

Language:

english

File:

PDF, 241 KB

english, 2006

11

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

Jianzhong Liu, Liu Yang, Douglas J. Doren

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 348 KB

english, 2006

12

Great Analysis, But Problematic Assumptions: A Critique of Janus and Meehl (1997)

Dennis M. Doren, Douglas L. Epperson

Journal:

Sexual Abuse: A Journal of Research and Treatment

Year:

2001

Language:

english

File:

PDF, 28 KB

english, 2001

13

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

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.45 MB

english, 2010

14

Selectivity in the Polymerization of Olefins with Cyclopentadienyl Chromium Catalysts: A Density Functional Study

Hoganson, Curtis W., Doren, Douglas J., Theopold, Klaus H.

Journal:

Year:

2004

Language:

english

File:

PDF, 117 KB

english, 2004

15

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

Shinichi Sakane, Wenbin Liu, Douglas J. Doren, Everett L. Shock, Robert H. Wood

Journal:

Geochimica et Cosmochimica Acta

Year:

2001

Language:

english

File:

PDF, 140 KB

english, 2001

16

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

Jung, Yousung, Shao, Yihan, Gordon, Mark S., Doren, Douglas J., Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 384 KB

english, 2003

17

Dynamics of molecular surface diffusion: energy transfer between adsorbate modes

Sharmila Pai, Douglas Doren

Journal:

Surface Science

Year:

1993

Language:

english

File:

PDF, 507 KB

english, 1993

18

The effect of intravenous ketorolac given intraoperatively versus postoperatively on outcome from gynecologic abdominal surgery

Philip Balestrieri, Gary Simmons, Douglas Hill, Jean Brown, Alice Jackson, Sorin J. Brull, Thomas J. Maneatis, Arna Shefrin, Lincoln Bynum, Dorene A. O'Hara

Journal:

Journal of Clinical Anesthesia

Year:

1997

Language:

english

File:

PDF, 707 KB

english, 1997

19

Uptake of HCl molecules by aqueous sulfuric acid droplets as a function of acid concentration

Watson, Lyn R., Van Doren, Jane M., Davidovits, Paul, Worsnop, Douglas R., Zahniser, Mark S., Kolb, Charles E.

Journal:

Journal of Geophysical Research

Year:

1990

Language:

english

File:

PDF, 725 KB

english, 1990

20

A perspective on the modeling of biomass processing

Guo, Na, Caratzoulas, Stavros, Doren, Douglas J., Sandler, Stanley I., Vlachos, Dionisios G.

Journal:

Energy & Environmental Science

Year:

2012

Language:

english

File:

PDF, 2.28 MB

english, 2012

21

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

Fitzgerald, Danesha R., Doren, Douglas J.

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 109 KB

english, 2000

22

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.

Journal:

Journal of Physical Chemistry B

Year:

1999

Language:

english

File:

PDF, 107 KB

english, 1999

23

Surface Electronic Excited State on Si(100): Structure, Energetics, Lifetime, and Role in Chemical Reactions †

Hess, James S., Doren, Douglas J.

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 68 KB

english, 2002

24

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

Ram Boppana, Venkata Bharat, Doren, Douglas J., Lobo, Raul F.

Journal:

Journal of Materials Chemistry

Year:

2010

Language:

english

File:

PDF, 418 KB

english, 2010

25

Temperature dependence of the uptake coefficients of nitric acid, hydrochloric acid and nitrogen oxide (N2O5) by water droplets

Van Doren, Jane M., Watson, Lyn R., Davidovits, Paul., Worsnop, Douglas R., Zahniser, Mark S., Kolb, Charles E.

Journal:

Journal of Physical Chemistry

Year:

1990

Language:

english

File:

PDF, 658 KB

english, 1990

26

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/cm 3 and 573 K with 0.725 g/cm 3

Liu, Wenbin, Sakane, Shinichi, Wood, Robert H., Doren, Douglas J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 94 KB

english, 2002

27

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

Rahaman, Obaidur, Estrada, Trilce P., Doren, Douglas J., Taufer, Michela, Brooks, Charles L., Armen, Roger S.

Journal:

Journal of Chemical Information and Modeling

Year:

2011

Language:

english

File:

PDF, 2.85 MB

english, 2011

28

The temperature dependence of mass accommodation of sulfur dioxide and hydrogen peroxide on aqueous surfaces

Worsnop, Douglas R., Zahniser, Mark S., Kolb, Charles E., Gardner, James A., Watson, Lyn R., Van Doren, Jane M., Jayne, John T., Davidovits, Paul

Journal:

Journal of Physical Chemistry

Year:

1989

Language:

english

File:

PDF, 2.27 MB

english, 1989

29

Neural network models of potential energy surfaces

Blank, Thomas B., Brown, Steven D., Calhoun, August W., Doren, Douglas J.

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 466 KB

english, 1995

30

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

Liu, Wenbin, Wood, Robert H., Doren, Douglas J.

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 355 KB

english, 2008

31

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

Liu, Wenbin, Wood, Robert H., Doren, Douglas J.

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 102 KB

english, 2003

32

High-Temperature Dehydrogenation of Brønsted Acid Sites in Zeolites

Nash, Michael J., Shough, Anne Marie, Fickel, Dustin W., Doren, Douglas J., Lobo, Raul F.

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 120 KB

english, 2008

33

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.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 634 KB

english, 2010

34

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

Shough, Anne Marie, Doren, Douglas J., Ogunnaike, Babatunde

Journal:

Chemistry of Materials

Year:

2009

Language:

english

File:

PDF, 446 KB

english, 2009

35

Dissociative Adsorption of Water on Ge(100)-(2 × 1): First-Principles Theory

Föraker, Andrew, Doren, Douglas J.

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 85 KB

english, 2003

36

Electronic and Geometric Properties of ETS-10: QM/MM Studies of Cluster Models

Zimmerman, Anne Marie, Doren, Douglas J., Lobo, Raul F.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 420 KB

english, 2006

37

Spin Surface Crossing in Chromium-Mediated Olefin Epoxidation with O 2

Hess, James S., Leelasubcharoen, Somying, Rheingold, Arnold L., Doren, Douglas J., Theopold, Klaus H.

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 67 KB

english, 2002

38

Neural Network Models of Potential Energy Surfaces: Prototypical Examples

Witkoskie, James B., Doren, Douglas J.

Journal:

Journal of Chemical Theory and Computation

Year:

2005

Language:

english

File:

PDF, 493 KB

english, 2005

39

Formation and Growth of Molecular Clusters Containing Sulfuric Acid, Water, Ammonia, and Dimethylamine

DePalma, Joseph W., Doren, Douglas J., Johnston, Murray V.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 3.05 MB

english, 2014

40

Structure of an Accurate ab Initio Model of the Aqueous Na + Ion at High Temperatures

Dong, Haitao, Liu, Wenbin, Doren, Douglas J., Wood, Robert H.

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 744 KB

english, 2008

41

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

Detrich, Jennifer L., Konečný, Robert, Vetter, William M., Doren, Douglas, Rheingold, Arnold L., Theopold, Klaus H.

Journal:

Journal of the American Chemical Society

Year:

1996

Language:

english

File:

PDF, 313 KB

english, 1996

42

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.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.81 MB

english, 2012

43

Precursor-mediated adsorption and desorption: a theoretical analysis

Doren, Douglas J., Tully, John C.

Journal:

Year:

1988

Language:

english

File:

PDF, 1.53 MB

english, 1988

44

Kinetically Favored Adsorbate Ordering: Hydrogen and Iodine on the Si(100)-2 × 1 Surface

Bulanin, Kirill M., Shah, Ankit G., Fitzgerald, Danesha R., Doren, Douglas J., Teplyakov, Andrew V.

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 117 KB

english, 2002

45

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

Ooms, Kristopher, Polenova, Tatyana, Shough, Anne-Marie, Doren, Douglas J., Nash, Michael J., Lobo, Raul F.

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 1.81 MB

english, 2009

46

Structure of an Accurate ab Initio Model of the Aqueous Cl - Ion at High Temperatures

Dong, Haitao, Liu, Wenbin, Doren, Douglas, Wood, Robert

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 345 KB

english, 2006

47

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

Taber, Douglass F., Meagley, Robert P., Doren, Douglas J.

Journal:

Journal of Organic Chemistry

Year:

1996

Language:

english

File:

PDF, 282 KB

english, 1996

48

Polyfunctional Methodology for Improved DFT Thermochemical Predictions

Shough, Anne Marie, Doren, Douglas J., Di Toro, Dominic M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.11 MB

english, 2008

49

Rapid Calculation of the Structures of Solutions with ab Initio Interaction Potentials

Wood, Robert H., Liu, Wenbin, Doren, Douglas J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 70 KB

english, 2002

50

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

Dobbs, Kerwin D., Doren, Douglas J.

Journal:

Journal of the American Chemical Society

Year:

1993

Language:

english

File:

PDF, 947 KB

english, 1993