Adsorption, X-ray diffraction, photoelectron, and atomic emission spectroscopy benchmark studies for the eighth industrial fluid properties simulation challenge
Ross, Richard B, Aeschliman, David B, Ahmad, Riaz, Brennan, John K, Brostrom, Myles L, Frankel, Kevin A, Moore, Jonathan D, Moore, Joshua D, Mountain, Raymond D, Poirier, Derrick M, Thommes, Matthias, Shen, Vincent K, Schultz, Nathan E, Siderius, Daniel W, Smith, Kenneth D
Published in Adsorption science & technology (01.02.2016)
Published in Adsorption science & technology (01.02.2016)
Get full text
Journal Article
The Eighth Industrial Fluids Properties Simulation Challenge
Schultz, Nathan E, Ahmad, Riaz, Brennan, John K, Frankel, Kevin A, Moore, Jonathan D, Moore, Joshua D, Mountain, Raymond D, Ross, Richard B, Thommes, Matthias, Shen, Vincent K, Siderius, Daniel W, Smith, Kenneth D
Published in Adsorption science & technology (01.02.2016)
Published in Adsorption science & technology (01.02.2016)
Get full text
Journal Article
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, Nathan E, Zhao, Yan, Truhlar, Donald G
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.05.2005)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.05.2005)
Get full text
Journal Article
Molecular insights for the optimization of solvent-based selective extraction of ethanol from fermentation broths
Keasler, Samuel J., Lewin, John L., Siepmann, J. Ilja, Gryska, Nicole M., Ross, Richard B., Schultz, Nathan E., Nakamura, Masayuki
Published in AIChE journal (01.08.2013)
Published in AIChE journal (01.08.2013)
Get full text
Journal Article
Prediction of Hildebrand solubility parameters of acrylate and methacrylate monomers and their mixtures by molecular simulation
Lewin, John L, Maerzke, Katie A, Schultz, Nathan E, Ross, Richard B, Siepmann, J. Ilja
Published in Journal of applied polymer science (05.04.2010)
Published in Journal of applied polymer science (05.04.2010)
Get full text
Journal Article
The seventh industrial fluid properties simulation challenge
Ross, Richard B., Ahmad, Riaz, Brennan, John K., Frankel, Kevin A., Moore, Jonathan D., Moore, Joshua D., Mountain, Raymond D., Shen, Vincent K., Schultz, Nathan E., Siderius, Daniel W., Smith, Kenneth D., Thommes, Matthias
Published in Fluid phase equilibria (25.03.2014)
Published in Fluid phase equilibria (25.03.2014)
Get full text
Journal Article
Perfluorohexane adsorption in BCR-704 Faujasite zeolite benchmark studies for the seventh industrial fluid properties simulation challenge
Ross, Richard B., Brennan, John K., Frankel, Kevin A., Moore, Jonathan D., Moore, Joshua D., Mountain, Raymond D., Ahmad, Riaz, Thommes, Matthias, Shen, Vincent K., Schultz, Nathan E., Siderius, Daniel W., Smith, Kenneth D.
Published in Fluid phase equilibria (25.03.2014)
Published in Fluid phase equilibria (25.03.2014)
Get full text
Journal Article
Valence–Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex Systems, Materials, and Nanoparticles
Zhao, Meiyu, Iron, Mark A, Staszewski, Przemysław, Schultz, Nathan E, Valero, Rosendo, Truhlar, Donald G
Published in Journal of chemical theory and computation (10.03.2009)
Published in Journal of chemical theory and computation (10.03.2009)
Get full text
Journal Article
Phase Behavior of Elemental Aluminum Using Monte Carlo Simulations
Bhatt, Divesh, Schultz, Nathan E, Jasper, Ahren W, Siepmann, J. Ilja, Truhlar, Donald G
Published in The journal of physical chemistry. B (28.12.2006)
Published in The journal of physical chemistry. B (28.12.2006)
Get full text
Journal Article
Analytic Potential Energy Functions for Simulating Aluminum Nanoparticles
Jasper, Ahren W, Schultz, Nathan E, Truhlar, Donald G
Published in The journal of physical chemistry. B (10.03.2005)
Published in The journal of physical chemistry. B (10.03.2005)
Get full text
Journal Article
Critical Properties of Aluminum
Bhatt, Divesh, Jasper, Ahren W, Schultz, Nathan E, Siepmann, J. Ilja, Truhlar, Donald G
Published in Journal of the American Chemical Society (05.04.2006)
Published in Journal of the American Chemical Society (05.04.2006)
Get full text
Journal Article