Showing 21–32 of 32 results
/ Date/ Name
Sep 19, 2012Benzene Adsorbed on Metals: Concerted Effect of Covalency and van der Waals BondingSep 1, 2017X-ray absorption of liquid water by advanced ab initio methodsMar 29, 2026Understanding the Density Maximum of Water with Machine Learned PotentialsDec 25, 2020Self-Interaction Correction in Water-Ion ClustersJan 26, 2018Structural, Electronic, and Dynamical Properties of Liquid Water by ab initio Molecular Dynamics based on SCAN Functional within the Canonical EnsembleJan 7, 2021Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correctionApr 9, 2019Isotope Effects in Liquid Water via Deep Potential Molecular DynamicsSep 25, 2020Isotope effects in x-ray absorption spectra of liquid waterNov 24, 2019Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $Ab$ $Initio$ Molecular Dynamics I: Theory, Algorithm, and PerformanceMar 1, 2018Thermal Expansion in Dispersion-Bound Molecular CrystalsSep 29, 2017Ab initio theory and modeling of waterJan 24, 2018Why does hydronium diffuse faster than hydroxide in liquid water?