검색결과 : 15건
| No. | Article |
|---|---|
| 1 |
The seventh industrial fluid properties simulation challenge Ross RB, Ahmad R, Brennan JK, Frankel KA, Moore JD, Moore JD, Mountain RD, Shen VK, Schultz NE, Siderius DW, Smith KD, Thommes M Fluid Phase Equilibria, 366, 136, 2014 |
| 2 |
Perfluorohexane adsorption in BCR-704 Faujasite zeolite benchmark studies for the seventh industrial fluid properties simulation challenge Ross RB, Brennan JK, Frankel KA, Moore JD, Moore JD, Mountain RD, Ahmad R, Thommes M, Shen VK, Schultz NE, Siderius DW, Smith KD Fluid Phase Equilibria, 366, 141, 2014 |
| 3 |
Molecular insights for the optimization of solvent-based selective extraction of ethanol from fermentation broths Keasler SJ, Lewin JL, Siepmann JI, Gryska NM, Ross RB, Schultz NE, Nakamura M AIChE Journal, 59(8), 3065, 2013 |
| 4 |
A Multiscale Modeling Protocol To Generate Realistic Polymer Surfaces Handgraaf JW, Gracia RS, Nath SK, Chen Z, Chou SH, Ross RB, Schultz NE, Fraaije JGEM Macromolecules, 44(4), 1053, 2011 |
| 5 |
Prediction of Hildebrand Solubility Parameters of Acrylate and Methacrylate Monomers and Their Mixtures by Molecular Simulation Lewin JL, Maerzke KA, Schultz NE, Ross RB, Siepmann JI Journal of Applied Polymer Science, 116(1), 1, 2010 |
| 6 |
TraPPE-UA Force Field for Acrylates and Monte Carlo Simulations for Their Mixtures with Alkanes and Alcohols Maerzke KA, Schultz NE, Ross RB, Siepmann JI Journal of Physical Chemistry B, 113(18), 6415, 2009 |
| 7 |
PdnCO (n=1,2): Accurate ab initio bond energies, geometries, and dipole moments and the applicability of density functional theory for fuel cell modeling Schultz NE, Gherman BF, Cramer CJ, Truhlar DG Journal of Physical Chemistry B, 110(47), 24030, 2006 |
| 8 |
Phase behavior of elemental aluminum using Monte Carlo simulations Bhatt D, Schultz NE, Jasper AW, Siepmann JI, Truhlar DG Journal of Physical Chemistry B, 110(51), 26135, 2006 |
| 9 |
Critical properties of aluminum Bhatt D, Jasper AW, Schultz NE, Siepmann JI, Truhlar DG Journal of the American Chemical Society, 128(13), 4224, 2006 |
| 10 |
Databases for transition element bonding: Metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations Schultz NE, Zhao Y, Truhlar DG Journal of Physical Chemistry A, 109(19), 4388, 2005 |