Articles

C. J. Fennell, N. Ghousifam, J. M. Haseleu, H. Gappa-Fahlenkamp, "Computational Signaling Protein Dynamics and Geometric Mass Relations in Biomolecular Diffusion", J. Phys. Chem. B, 2018, 122(21), 5599-5609 Article Link

K. Singh, C. J. Fennell, E. A. Coutsias, R. Latifi, S. Hartson, J. D. Weaver, "Light Harvesting for Rapid and Selective Reactions: Click Chemistry with Strain-Loadable Alkenes", Chem, 2018, 4(1), 124-137. Article Link

E. Brini, C. J. Fennell, M. Fernandez-Serra, B. Hribar-Lee, M. Lukšič, and K. A. Dill, "How Water’s Properties Are Encoded in Its Molecular Structure and Energies", Chem. Rev., 2017, 117(19), 12385–12414. Article Link

C. H. Williamson, J. R. Hall, and C. J. Fennell, "Two-dimensional molecular simulations using rose potentials", J. Mol. Liq., 2017, 228, 11–18. Article Link

E. Brini, S. S. Paranahewage, C. J. Fennell, and K. A. Dill, "Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules", J. Comput. Aided Mol. Des., 2016, 30(11), 1067–1077. Article Link

S. S. Paranahewage, C. S. Gierhart, and C. J. Fennell, "Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fields", J. Comput. Aided Mol. Des., 2016, 30(11), 1059–1065. Article Link

A. Singh, C. J. Fennell, and J. D. Weaver, "Photocatalyst size controls electron and energy transfer: selectable E/Z isomer synthesis via C–F alkenylation", Chem. Sci., 2016, 7(11), 6796–6802. Article Link

H. Mortazavian, C. J. Fennell, and F. D. Blum, "Surface Bonding is Stronger for Poly(methyl methacrylate) than for Poly(vinyl acetate)", Macromolecules, 2016, 49(11), 4211–4219. Article Link

H. Mortazavian, C. J. Fennell, and F. D. Blum, "Structure of the Interfacial Region in Adsorbed Poly(vinyl acetate) on Silica", Macromolecules, 2016, 49(1), 298–307. Article Link

L. Li, C. J. Fennell, and K. A. Dill, "Small molecule solvation changes due to the presence of salt are governed by the cost of solvent cavity formation and dispersion", J. Chem. Phys., 2014, 141(22), 22D518. Article Link

N. J. D. Drechsel, C. J. Fennell, K. A. Dill, and Jordi Villà–Freixa, "TRIFORCE: Tessellated Semi-analytical Solvent Exposed Surface Areas and Derivatives", J. Chem. Theory Comput., 2014, 10(9), 4121–4132. Article Link

M. Lukšič, C. J. Fennell, and K. A. Dill, “Using Interpolation for Fast and Accurate Calculation of Ion-Ion Interactions”, J. Phys. Chem. B 2014, 118(28), 8017–8025. Article Link

This work was also selected as part of a special virtual issue on ion pairing advances: Ion Pairing: From Water Clusters to the Aqueous Bulk

C. J. Fennell, K. L. Wymer, and D. L. Mobley, “A Fixed-Charge Model for Alcohol Polarization in the Condensed Phase, and Its Role in Small Molecule Hydration”, J. Phys. Chem B 2014, 118(24), 6438–6446. Article Link

L. Li, C. J. Fennell, and K. A. Dill, “Field-SEA: a model for computing the solvation free energies of nonpolar, polar, and charged solutes in water”, J. Phys. Chem. B 2014, 118(24), 6431–6437. Article Link

L. Li, K. A. Dill, and C. J. Fennell, "Testing the semi-explicit assembly model of aqueous solvation in the SAMPL4 challenge", J. Comput. Aided Mol. Des. 2014, 28(3), 259–264. Article Link

T. Urbic, C. J. Fennell, and K. A. Dill, “A microscopic theory of solvation of monoions”, Acta Chimica Slovenica, 2012, 59(3), 554–558. Article Link

C. J. Fennell, L. Li, and K. A. Dill, “Simple liquid models with corrected dielectric constants”, J. Phys. Chem. B 2012, 116(23), 6936–6944. Article Link

C. W. Kehoe, C. J. Fennell, and K. A. Dill, “Testing the Semi-Explicit Assembly solvation model in the SAMPL3 community blind test”, J. Comput. Aided Mol. Des. 2012, 26(5), 563–568. Article Link

C. J. Fennell and K. A. Dill, “Physical Modeling of Aqueous Solvation”, J. Stat. Phys. 2011, 145(2), 209–226. Article Link

C. J. Fennell, C. W. Kehoe, and K. A. Dill, “Modeling aqueous solvation with semi-explicit assembly”, Proc. Nat. Acad. Sci. USA 2011, 108(8), 3234–3239. Article Link

C. J. Fennell, C. Kehoe, and K. A. Dill, “Oil/Water Transfer is Partly Driven by Molecular Shape, Not Just Size”, J. Am. Chem. Soc. 2010, 132(1), 234–240. Article Link

C. J. Fennell, A. Bizjak, V. Vlachy, K. A. Dill, S. Sarupria, S. Rajamani, and S. Garde, “(Additions/Corrections) Ion pairing in molecular simulations of aqueous alkali halide solutions”, J. Phys. Chem. B 2009, 113(44), 14837–14838. Article Link

C. J. Fennell, A. Bizjak, V. Vlachy, and K. A. Dill, “Ion pairing in molecular simulations of aqueous alkali halide solutions”, J. Phys. Chem. B 2009, 113(19), 6782–6791. Article Link – Cover article, May 14, 2009

D. L. Mobley, A. E. Barber II, C. J. Fennell, and K. A. Dill, “Charge Asymmetries in Hydration of Polar Solutes”, J. Phys. Chem. B 2008, 112(8), 2405–2414; 2011, 115(50), 15145. Article Link

C. J. Fennell and J. D. Gezelter, “Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics”, J. Chem. Phys. 2006, 124(23), 234104. Article Link

C. J. Fennell and J. D. Gezelter, “Computational Free Energy Studies of a New Ice Polymorph Which Exhibits Greater Stability than Ice I_h”, J. Chem. Theory Comput. 2005, 1(4), 662–667. Article Link

M. A. Meineke, C. F. Vardeman II, T. Lin, C. J. Fennell, and J. D. Gezelter, “OOPSE: An Object-Oriented Parallel Simulation Engine for Molecular Dynamics”, J. Comput. Chem. 2005, 26(3), 252–271. Article Link

C. J. Fennell and J. D. Gezelter, “On the structural and transport properties of the soft-sticky dipole and related single point water models”, J. Chem. Phys. 2004, 120(19), 9175–9184. Article Link