Showing 1–20 of 39 results
/ Date/ Name
Oct 30, 2003Inner Shell Definition and Absolute Hydration Free Energy of K+(aq) on the Basis of Quasi-chemical Theory and Ab Initio Molecular DynamicsJan 13, 2003Quasi-chemical study of Be$^{2+}$(aq) speciationFeb 27, 2018NMR Spin-Rotation Relaxation and Diffusion of MethaneJan 28, 2013Examining the meaning of the peptide transfer free energy obtained from blocked (Gly)_n and cyclic-diglycine model compoundsJul 23, 2017Quasichemical theory and the description of associating fluids relative to a reference: Multiple bonding of a single site soluteAug 5, 2010Thermodynamics of water modeled using ab initio simulationsJun 29, 2019System size dependence of hydration shell occupancyMay 27, 2003The hydration state of HO$^-$(aq)Nov 4, 2002Hydration of Krypton and Consideration of Clathrate Models of Hydrophobic Effects from the Perspective of Quasi-Chemical TheoryAug 21, 2006Gaussian Models for the Statistical Thermodynamics of Liquid WaterJan 23, 2007Water adsorption and dissociation on BeO (001) and (100) surfacesJan 24, 2007What is special about water as a matrix of life?Jan 11, 2015Molecular theory and the effects of solute attractive forces on hydrophobic interactionsJan 5, 2011Water coordination structures and the excess free energy of the liquidMay 24, 2011Ion-water clusters, bulk medium effects, and ion hydrationJun 2, 2011Range of ion specific effects in the hydration of ionsDec 17, 2018Long-Range Interactions Dominate the Inverse-Temperature Dependence of Polypeptide Hydration Free EnergiesJan 15, 2018Solvophobic and solvophilic contributions in the water-to-aqueous guanidinium chloride transfer free energy of model peptidesMay 20, 2016Structure and thermodynamics of a mixture of patchy and spherical colloids: a multi-body association theory with complete reference fluid informationJul 20, 2011Regularizing binding energy distributions and thermodynamics of hydration. Application to water modeled with classical and ab initio simulations