Water models (Wikipedia)
A Omranpour, P Montero De Hijes, J Behler, C Dellago, Perspective: Atomistic simulations of water and aqueous systems with machine learning potentials, JCP 160, 170901 (2024) – doi
P Gallo, K Amann-Winkel, C Angell, M Anisimov, F Caupin, C Chakravarty, E Lascaris, T Loerting, A Panagiotopoulos, J Russo, J Sellberg, H Stanley, H Tanaka, C Vega, L Xu, L Pettersson, Water: A Tale of Two Liquids, CR 116, 7463 (2016) – doi
N Giovambattista, P Rossky, P Debenedetti, Computational Studies of Pressure, Temperature, and Surface Effects on the Structure and Thermodynamics of Confined Water, ARPC 63, 179 (2012) – doi
G Garberoglio, C Lissoni, L Spagnoli, A Harvey, Comprehensive quantum calculation of the first dielectric virial coefficient of water, JCP 160, 024309 (2024) – doi
R LaCour, J Heindel, T Head-Gordon, Predicting the Raman Spectra of Liquid Water with a Monomer-Field Model, JPCL 14, 11742 (2023) – doi
A Offei-Danso, A Hassanali, A Rodriguez, High-Dimensional Fluctuations in Liquid Water: Combining Chemical Intuition with Unsupervised Learning, JCTC 18, 3136 (2022) – doi
T Gartner, K Hunter, E Lambros, A Caruso, M Riera, G Medders, A Panagiotopoulos, P Debenedetti, F Paesani, Anomalies and Local Structure of Liquid Water from Boiling to the Supercooled Regime as Predicted by the Many-Body MB-pol Model, JPCL 13, 3652 (2022)
F Brunig, J Daldrop, R Netz, Pair-Reaction Dynamics in Water: Competition of Memory, Potential Shape, and Inertial Effects, JPCB 126, 10295 (2022)
S Carlson, F Brunig, P Loche, D Bonthuis, R Netz, Exploring the Absorption Spectrum of Simulated Water from MHz to Infrared, JPCA 124, 5599 (2020)
C J Tainter, P A Pieniazek, Y Lin, J L Skinner, Robust three-body water simulation model, JCP 134, 184501 (2011)
D Laage, J Hynes, A Molecular Jump Mechanism of Water Reorientation, Science 311, 832 (2006) – doi
D J Price, C L Brooks, A modified TIP3P water potential for simulation with Ewald summation, JCP 121, 10096 (2004)
P Calio, C Li, G Voth, Resolving the Structural Debate for the Hydrated Excess Proton in Water, JACS 143, 18672 (2021) – doi
T Hofer, P Hunenberger, Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and potassium hydration, JCP 148, 222814 (2018)