Deep neural network learning of complex binary sorption equilibria from molecular simulation data

Por Sun, Yangzesheng, DeJaco, Robert F., Siepmann, J. Ilja
Publicado no Chem Sci (2019)

Modeling helical proteins using residual dipolar couplings, sparse long-range distance constraints and a simple residue-based force field

Por Eggimann, Becky L., Vostrikov, Vitaly V., Veglia, Gianluigi, Siepmann, J. Ilja
Publicado em 2013

First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

Por Fetisov, Evgenii O., Kuo, I-Feng William, Knight, Chris, VandeVondele, Joost, Van Voorhis, Troy, Siepmann, J. Ilja
Publicado no ACS Cent Sci (2016)

Renewable lubricants with tailored molecular architecture

Por Liu, Sibao, Josephson, Tyler R., Athaley, Abhay, Chen, Qile P., Norton, Angela, Ierapetritou, Marianthi, Siepmann, J. Ilja, Saha, Basudeb, Vlachos, Dionisios G.
Publicado no Sci Adv (2019)

Acid–base chemical reaction model for nucleation rates in the polluted atmospheric boundary layer

Por Chen, Modi, Titcombe, Mari, Jiang, Jingkun, Jen, Coty, Kuang, Chongai, Fischer, Marc L., Eisele, Fred L., Siepmann, J. Ilja, Hanson, David R., Zhao, Jun, McMurry, Peter H.
Publicado em 2012

Supersaturated calcium carbonate solutions are classical

Por Henzler, Katja, Fetisov, Evgenii O., Galib, Mirza, Baer, Marcel D., Legg, Benjamin A., Borca, Camelia, Xto, Jacinta M., Pin, Sonia, Fulton, John L., Schenter, Gregory K., Govind, Niranjan, Siepmann, J. Ilja, Mundy, Christopher J., Huthwelker, Thomas, De Yoreo, James J.
Publicado no Sci Adv (2018)