Showing 1–20 of 32 results
/ Date/ Name
Aug 1, 2011Hydrogen bonds and van der Waals forces in ice at ambient and high pressuresJul 12, 2013On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High PressuresFeb 27, 2015Local Structure Analysis in $Ab$ $Initio$ Liquid WaterJul 20, 2009Coupled cluster benchmarks of water monomers and dimers extracted from DFT liquid water: the importance of monomer deformationsMar 2, 2019Stretched or noded orbital densities and self-interaction correction in density functional theoryMar 25, 2015A Systematic Study of Chloride Ion Solvation in Water using van der Waals Inclusive Hybrid Density Functional TheoryFeb 27, 2017In situ Characterization of Nanoparticles Using Rayleigh ScatteringApr 25, 2020A Step in the Direction of Resolving the Paradox of Perdew-Zunger Self-interaction Correction. II. Gauge Consistency of the Energy Density at Three Levels of ApproximationAug 12, 2020The Fermi-Löwdin self-interaction correction for ionization energies of organic moleculesNov 14, 2020Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $Ab$ $Initio$ Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal EnsemblesMar 30, 2018Root-Growth of Boron Nitride Nanotubes: Experiments and \textit{Ab Initio} SimulationsAug 22, 2008On the accuracy of DFT exchange-correlation functionals for H bonds in small water clusters II: The water hexamer and van der Waals interactionsDec 13, 2010To wet or not to wet? Dispersion forces tip the balance for water-ice on metalsJul 3, 2020Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theoryJan 31, 2019Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms?Jul 17, 2007On how good DFT exchange-correlation functionals are for H bonds in small water clusters: Benchmarks approaching the complete basis set limitDec 9, 2020Isotope effects on molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on SCAN functionalMay 9, 2025Efficient Long-Range Machine Learning Force Fields for Liquid and Materials PropertiesNov 20, 2019A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correctionMay 20, 2014The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water