| 1 |
DFT Study of Solvent Effects in Acid-Catalyzed Diels-Alder Cycloadditions of 2,5-Dimethylfuran and Maleic Anhydride
Salavati-Fard T, Caratzoulas S, Doren DJ
Journal of Physical Chemistry A, 119(38), 9834, 2015 |
| 2 |
Formation and Growth of Molecular Clusters Containing Sulfuric Acid, Water, Ammonia, and Dimethylamine
DePalma JW, Doren DJ, Johnston MV
Journal of Physical Chemistry A, 118(29), 5464, 2014 |
| 3 |
Structure and Energetics of Nanometer Size Clusters of Sulfuric Acid with Ammonia and Dimethylamine
DePalma JW, Bzdek BR, Doren DJ, Johnston MV
Journal of Physical Chemistry A, 116(3), 1030, 2012 |
| 4 |
Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization
Rahaman O, van Duin ACT, Goddard WA, Doren DJ
Journal of Physical Chemistry B, 115(2), 249, 2011 |
| 5 |
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 ACT, Bryantsev VS, Diallo MS, Goddard WA, Rahaman O, Doren DJ, Raymand D, Hermansson K
Journal of Physical Chemistry A, 114(35), 9507, 2010 |
| 6 |
Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride
Rahaman O, van Duin ACT, Bryantsev VS, Mueller JE, Solares SD, Goddard WA, Doren DJ
Journal of Physical Chemistry A, 114(10), 3556, 2010 |
| 7 |
Photocatalytic oxidation of ethylene by ammonium exchanged ETS-10 and AM-6
Nash MJ, Lobo RF, Doren DJ
Applied Catalysis B: Environmental, 88(1-2), 232, 2009 |
| 8 |
Polyfunctional Methodology for Improved DFT Thermochemical Predictions
Shough AM, Doren DJ, Di Toro DM
Journal of Physical Chemistry A, 112(42), 10624, 2008 |
| 9 |
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 WB, Wood RH, Doren DJ
Journal of Physical Chemistry B, 112(24), 7289, 2008 |
| 10 |
Structure of an Accurate ab Initio Model of the Aqueous Na+ Ion at High Temperatures
Dong HT, Liu WB, Doren DJ, Wood RH
Journal of Physical Chemistry B, 112(43), 13552, 2008 |
