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Douglas James Doren - Publications

Affiliations: 
Department of Physics and Astronomy University of Delaware, Newark, DE, United States 
Area:
Condensed Matter
Website:
http://web.physics.udel.edu/about/directory/faculty/doug-doren
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67 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2018 Salavati-fard T, Vasiliadou ES, Jenness GR, Lobo RF, Caratzoulas S, Doren DJ. Lewis Acid Site and Hydrogen-Bond-Mediated Polarization Synergy in the Catalysis of Diels–Alder Cycloaddition by Band-Gap Transition-Metal Oxides Acs Catalysis. 9: 701-715. DOI: 10.1021/Acscatal.8B03664  0.388
2017 Salavati-fard T, Caratzoulas S, Lobo RF, Doren DJ. Catalysis of the Diels–Alder Reaction of Furan and Methyl Acrylate in Lewis Acidic Zeolites Acs Catalysis. 7: 2240-2246. DOI: 10.1021/Acscatal.6B02682  0.308
2017 Salavati-fard T, Caratzoulas S, Doren DJ. Solvent effects in acid-catalyzed dehydration of the Diels-Alder cycloadduct between 2,5-dimethylfuran and maleic anhydride Chemical Physics. 485: 118-124. DOI: 10.1016/J.Chemphys.2017.01.010  0.353
2015 Salavati-fard T, Caratzoulas S, Doren DJ. DFT Study of Solvent Effects in Acid-Catalyzed Diels-Alder Cycloadditions of 2,5-Dimethylfuran and Maleic Anhydride. The Journal of Physical Chemistry. A. 119: 9834-43. PMID 26331220 DOI: 10.1021/Acs.Jpca.5B05060  0.384
2014 Rahaman O, Doren DJ, Di Toro DM. Quantum mechanical estimation of Abraham hydrogen bond parameters using 1:1 donor-acceptor complexes Journal of Physical Organic Chemistry. DOI: 10.1002/Poc.3337  0.739
2012 DePalma JW, Bzdek BR, Doren DJ, Johnston MV. Structure and energetics of nanometer size clusters of sulfuric acid with ammonia and dimethylamine. The Journal of Physical Chemistry. A. 116: 1030-40. PMID 22185572 DOI: 10.1021/Jp210127W  0.306
2012 Weiland CR, Yang L, Doren DJ, Menning CA, Skliar D, Willis BG, Chen JG, Opila RL. Binding of styrene on silicon (111)-7 × 7 surfaces as a model molecular electronics system Journal of Vacuum Science and Technology a: Vacuum, Surfaces and Films. 30. DOI: 10.1116/1.3701712  0.377
2012 Guo N, Caratzoulas S, Doren DJ, Sandler SI, Vlachos DG. A perspective on the modeling of biomass processing Energy and Environmental Science. 5: 6703-6716. DOI: 10.1039/C2Ee02663E  0.481
2011 Boppana VB, Schmidt H, Jiao F, Doren DJ, Lobo RF. Structure analysis and photocatalytic properties of spinel zinc gallium oxonitrides. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 12417-28. PMID 21938747 DOI: 10.1002/Chem.201101196  0.331
2011 Rahaman O, Estrada TP, Doren DJ, Taufer M, Brooks CL, Armen RS. 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. Journal of Chemical Information and Modeling. 51: 2047-65. PMID 21644546 DOI: 10.1021/Ci1003009  0.723
2011 Rahaman O, van Duin AC, Goddard WA, Doren DJ. Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization. The Journal of Physical Chemistry. B. 115: 249-61. PMID 21166434 DOI: 10.1021/Jp108642R  0.737
2011 Rahaman O, Estrada TP, Doren DJ, Taufer M, Brooks CL, Armen RS. 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 Journal of Chemical Information and Modeling. 51: 2047-2065. DOI: 10.1021/ci1003009  0.711
2010 van Duin AC, Bryantsev VS, Diallo MS, Goddard WA, Rahaman O, Doren DJ, Raymand D, Hermansson K. Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases. The Journal of Physical Chemistry. A. 114: 9507-14. PMID 20707333 DOI: 10.1021/Jp102272Z  0.716
2010 Rahaman O, van Duin AC, Bryantsev VS, Mueller JE, Solares SD, Goddard WA, Doren DJ. Development of a ReaxFF reactive force field for aqueous chloride and copper chloride. The Journal of Physical Chemistry. A. 114: 3556-68. PMID 20180586 DOI: 10.1021/Jp9090415  0.725
2010 Yang L, Doren DJ. Conductivity of styrene lines on Si(100)-(2 - 1):H: Effects of molecular orientation and surface charge Journal of Physical Chemistry C. 114: 20016-20021. DOI: 10.1021/Jp105311R  0.41
2010 Fickel DW, Shough AM, Doren DJ, Lobo RF. High-temperature dehydrogenation of defective silicalites Microporous and Mesoporous Materials. 129: 156-163. DOI: 10.1016/J.Micromeso.2009.09.011  0.768
2009 Ooms K, Polenova T, Shough AM, Doren DJ, Nash MJ, Lobo RF. Identification of mixed valence vanadium in ETS-10 using electron paramagnetic resonance, 51v solid-state nuclear magnetic resonance, and density functional theory studies Journal of Physical Chemistry C. 113: 10477-10484. DOI: 10.1021/Jp902275F  0.756
2009 Shough AM, Doren DJ, Ogunnaike B. Transition metal substitution in ETS-10: DFT calculations and a simple model for electronic structure prediction Chemistry of Materials. 21: 1232-1241. DOI: 10.1021/Cm8021177  0.767
2008 Shough AM, Doren DJ, Di Toro DM. Polyfunctional methodology for improved DFT thermochemical predictions. The Journal of Physical Chemistry. A. 112: 10624-34. PMID 18823103 DOI: 10.1021/Jp804784S  0.764
2008 Liu W, Wood RH, Doren DJ. 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). The Journal of Physical Chemistry. B. 112: 7289-97. PMID 18491938 DOI: 10.1021/Jp800686S  0.325
2008 Nash MJ, Shough AM, Fickel DW, Doren DJ, Lobo RF. High-temperature dehydrogenation of Brønsted acid sites in zeolites. Journal of the American Chemical Society. 130: 2460-2. PMID 18251479 DOI: 10.1021/Ja709978R  0.74
2008 Yang L, Doren DJ. Structure of styrene molecular lines on Si(100)-(2 × 1):H Journal of Physical Chemistry C. 112: 781-785. DOI: 10.1021/Jp076841A  0.416
2007 Marie Shough A, Lobo RF, Doren DJ. A visible light photocatalyst: effects of vanadium substitution on ETS-10. Physical Chemistry Chemical Physics : Pccp. 9: 5096-104. PMID 17878985 DOI: 10.1039/B703187D  0.372
2007 Nash MJ, Rykov S, Lobo RF, Doren DJ, Wachs I. Photocatalytic activity of vanadium-substituted ETS-10 Journal of Physical Chemistry C. 111: 7029-7037. DOI: 10.1021/Jp067259+  0.324
2007 Shough AM, Doren DJ, Nash M, Lobo RF. Effects of vanadium substitution on the structure and photocatalytic behavior of ETS-10 Journal of Physical Chemistry C. 111: 1776-1782. DOI: 10.1021/Jp0662247  0.77
2006 Zimmerman AM, Doren DJ, Lobo RF. Electronic and geometric properties of ETS-10: QM/MM studies of cluster models. The Journal of Physical Chemistry. B. 110: 8959-64. PMID 16671701 DOI: 10.1021/Jp0608877  0.335
2006 Dong H, Liu W, Doren D, Wood R. Structure of an accurate ab initio model of the aqueous Cl- ion at high temperatures Journal of Physical Chemistry B. 110: 18504-18514. DOI: 10.1021/Jp0628333  0.336
2006 Liu J, Yang L, Doren DJ. Free energy perturbation and dynamical nucleation study of water dimer and trimer through TIP5P water model Chemical Physics Letters. 417: 63-71. DOI: 10.1016/J.Cplett.2005.09.053  0.486
2006 Liu J, Yang L, Doren DJ. Comparison of TIP5P water model and TIP4P water model in cluster nucleation kinetics study through umbrella sampling and free energy perturbation Chemical Physics. 323: 579-586. DOI: 10.1016/J.Chemphys.2005.10.026  0.462
2004 Ming Y, Lai G, Tong C, Wood RH, Doren DJ. Free energy perturbation study of water dimer dissociation kinetics. The Journal of Chemical Physics. 121: 773-7. PMID 15260604 DOI: 10.1063/1.1756574  0.416
2003 Jung Y, Shao Y, Gordon MS, Doren DJ, Head-Gordon M. Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations Journal of Chemical Physics. 119: 10917-10923. DOI: 10.1063/1.1620994  0.569
2003 Liu W, Wood RH, Doren DJ. 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 Journal of Chemical Physics. 118: 2837-2844. DOI: 10.1063/1.1536164  0.393
2003 Liu W, Wood RH, Doren DJ. Density and temperature dependences of hydration free energy of Na+ and Cl- at supercritical conditions predicted by ab initio/classical free energy perturbation Journal of Physical Chemistry B. 107: 9505-9513. DOI: 10.1021/Jp034226A  0.396
2003 Föraker A, Doren DJ. Dissociative adsorption of water on Ge(100)-(2 × 1): First-principles theory Journal of Physical Chemistry B. 107: 8507-8510. DOI: 10.1021/Jp027739A  0.734
2002 Hess JS, Leelasubcharoen S, Rheingold AL, Doren DJ, Theopold KH. Spin surface crossing in chromium-mediated olefin epoxidation with O(2). Journal of the American Chemical Society. 124: 2454-5. PMID 11890791 DOI: 10.1021/Ja0167553  0.345
2002 Hess JS, Doren DJ. Surface electronic excited state on Si(100): Structure, energetics, lifetime, and role in chemical reactions Journal of Physical Chemistry B. 106: 8206-8210. DOI: 10.1021/Jp0206166  0.356
2002 Bulanin KM, Shah AG, Fitzgerald DR, Doren DJ, Teplyakov AV. Kinetically favored adsorbate ordering: Hydrogen and iodine on the Si(100)-2 × 1 surface Journal of Physical Chemistry B. 106: 7286-7289. DOI: 10.1021/Jp020421Y  0.733
2002 Wood RH, Liu W, Doren DJ. Rapid calculation of the structures of solutions with ab initio interaction potentials Journal of Physical Chemistry A. 106: 6689-6693. DOI: 10.1021/Jp020361W  0.386
2002 Liu W, Sakane S, Wood RH, Doren DJ. 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 Journal of Physical Chemistry A. 106: 1409-1418. DOI: 10.1021/Jp013568I  0.362
2001 Barriocanal JA, Doren DJ. Cycloaddition of carbonyl compounds on Si(100): new mechanisms and approaches to selectivity for surface cycloaddition reactions. Journal of the American Chemical Society. 123: 7340-6. PMID 11472163 DOI: 10.1021/ja010003r  0.785
2001 Sakane S, Liu W, Doren DJ, Shock EL, Wood RH. Prediction of the Gibbs energies and an improved equation of state for water at extreme conditions from ab initio energies with classical simulations Geochimica Et Cosmochimica Acta. 65: 4067-4075. DOI: 10.1016/S0016-7037(01)00619-6  0.405
2000 Barriocanal JA, Doren DJ. 1,3-Dipolar cycloadditions on Si(100)-2×1: Theoretical studies of novel attachment chemistry for organic monolayers Journal of Vacuum Science and Technology a: Vacuum, Surfaces and Films. 18: 1959-1964. DOI: 10.1116/1.582454  0.789
2000 Sakane S, Yezdimer EM, Liu W, Barriocanal JA, Doren DJ, Wood RH. Exploring the ab initio/classical free energy perturbation method: The hydration free energy of water Journal of Chemical Physics. 113: 2583-2593. DOI: 10.1063/1.1305862  0.774
2000 Barriocanal JA, Doren DJ. Reactions of nitromethane on Si(100): First-principles predictions Journal of Physical Chemistry B. 104: 12269-12274. DOI: 10.1021/Jp0021695  0.778
2000 Fitzgerald DR, Doren DJ. Functionalization of diamond(100) by cycloaddition of butadiene: First-principles theory Journal of the American Chemical Society. 122: 12334-12339. DOI: 10.1021/Ja002023J  0.736
1999 Wood RH, Yezdimer EM, Sakane S, Barriocanal JA, Doren DJ. Free energies of solvation with quantum mechanical interaction energies from classical mechanical simulations Journal of Chemical Physics. 110: 1329-1337. DOI: 10.1063/1.478009  0.764
1999 Brown AR, Doren DJ. Dissociative adsorption of silane on the Si(100)-(2 × 1) surface Journal of Chemical Physics. 110: 2643-2651.  0.343
1998 Konečný R, Doren DJ. Cycloaddition reactions of unsaturated hydrocarbons on the Si(100)-(2 x 1) surface: Theoretical predictions Surface Science. 417: 169-188. DOI: 10.1016/S0039-6028(98)00554-8  0.419
1997 Konečný R, Doren DJ. Adsorption of water on Si(100)-(2×1): A study with density functional theory Journal of Chemical Physics. 106: 2426-2435. DOI: 10.1063/1.473346  0.474
1997 Konecny R, Doren DJ. Adsorption of BH3 on Si(100)-(2×1) Journal of Physical Chemistry B. 101: 10983-10985. DOI: 10.1021/Jp9726246  0.462
1997 Doren DJ, Brown AR, Konecny R. Theory of reactive adsorption on Si(100) Materials Research Society Symposium - Proceedings. 448: 45-50.  0.345
1995 Pai S, Doren D. First principles calculation of prepairing mechanism for H2 desorption from Si(100)-2x1 The Journal of Chemical Physics. 103: 1232-1234. DOI: 10.1063/1.469834  0.38
1995 Blank TB, Brown SD, Calhoun AW, Doren DJ. Neural network models of potential energy surfaces The Journal of Chemical Physics. 103: 4129-4137. DOI: 10.1063/1.469597  0.331
1994 Pai S, Doren D. Substituent effects in silicon hydrides: Implications for models of surface sites Journal of Physical Chemistry. 98: 4422-4427. DOI: 10.1021/J100067A033  0.414
1993 Dobbs KD, Doren DJ. Dynamics of molecular surface diffusion: Energy distributions and rotation-translation coupling The Journal of Chemical Physics. 99: 10041-10051. DOI: 10.1063/1.465508  0.337
1993 Dobbs KD, Doren DJ. Mechanistic insight into gas-phase reactions of hydrogen atom with disilane and hydrogen atom etching of silicon surfaces Journal of the American Chemical Society. 115: 3731-3738. DOI: 10.1021/Ja00062A044  0.337
1993 Calhoun A, Doren D. Quantum-effects in elementary surface reactions: carbon monoxide diffusion on nickel(111) The Journal of Physical Chemistry. 97: 2251-2256. DOI: 10.1021/J100112A028  0.318
1993 Pai S, Doren D. Dynamics of molecular surface diffusion: energy transfer between adsorbate modes Surface Science. 291: 185-191. DOI: 10.1016/0039-6028(93)91490-G  0.305
1991 Doren DJ, Tully JC. Dynamics of precursor-mediated chemisorption The Journal of Chemical Physics. 94: 8428-8440. DOI: 10.1063/1.460076  0.547
1990 Reutt-Robey JE, Doren DJ, Chabal YJ, Christman SB. CO diffusion on Pt(111) with time-resolved Infrared-pulsed molecular beam methods: Critical tests and analysis The Journal of Chemical Physics. 93: 9113-9129. DOI: 10.1063/1.459202  0.301
1988 Doren DJ, Tully JC. Precursor-mediated adsorption and desorption: A theoretical analysis Langmuir. 4: 256-268.  0.468
1988 Doren DJ, Herschbach DR. Electronic structure from semiclassical dimensional expansions: Symmetry breaking and bound states of the hydride ion Journal of Physical Chemistry. 92: 1816-1821.  0.423
1987 Doren DJ, Herschbach DR. Two-electron atoms near the one-dimensional limit The Journal of Chemical Physics. 87: 433-442.  0.435
1986 Doren DJ, Herschbach DR. Convergence properties and resummation of the 1/D expansion. Physical Review. A. 34: 2665-2673. PMID 9897580 DOI: 10.1103/PhysRevA.34.2665  0.382
1986 Doren DJ, Herschbach DR. Spatial dimension as an expansion parameter in quantum mechanics. Physical Review. A. 34: 2654-2664. PMID 9897579 DOI: 10.1103/PhysRevA.34.2654  0.394
1986 Doren DJ, Herschbach DR. Interdimensional degeneracies, near degeneracies, and their applications The Journal of Chemical Physics. 85: 4557-4562.  0.392
1985 Doren DJ, Herschbach DR. Accurate semiclassical electronic structure from dimensional singularities Chemical Physics Letters. 118: 115-119. DOI: 10.1016/0009-2614(85)85280-5  0.456
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