Showing 1–20 of 106 results
/ Date/ Name
Apr 29, 2009Tunneling and delocalization in hydrogen bonded systems: a study in position and momentum spaceFeb 7, 2010The isotope-effect in the phase transition of KDP: New insights from ab initio path-integral simulationsMay 17, 2023A first-principles machine-learning force field for heterogeneous ice nucleation on microcline feldsparMay 8, 2023Thermal Conductivity of Water at Extreme ConditionsJan 24, 2022Many-Body Effects in the X-ray Absorption Spectra of Liquid WaterMar 14, 2024Quantum effects in the H-bond symmetrization and in the thermodynamic properties of high pressure iceApr 11, 2024Deuteration removes quantum dipolar defects from KDP crystalsJun 11, 2023Critical behavior in a chiral molecular modelApr 19, 2020Continuous-time Monte Carlo Renormalization GroupJan 12, 2021Phase equilibrium of water with hexagonal and cubic ice using the SCAN functionalMar 2, 2022Homogeneous ice nucleation in an ab initio machine learning model of waterApr 5, 2016Tilted Dirac FermionsApr 8, 2008Band Alignment in Molecular Devices: Influence of Anchoring Group and Metal Work FunctionSep 16, 2013A favorably-scaling natural-orbital functional theory based on higher-order occupation probabilitiesJan 21, 2025Dynamic Metal-Support Interaction Dictates Cu Nanoparticle Sintering on Al$_2$O$_3$ SurfacesFeb 4, 1995First-principle study of excitonic self-trapping in diamondApr 19, 2023DeePMD-kit v2: A software package for Deep Potential modelsJan 22, 2021Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulationsDec 30, 2025Ab Initio Melting Properties of Water and Ice from Machine Learning PotentialsFeb 14, 2026fix pimd/langevin: An Efficient Implementation of Path Integral Molecular Dynamics in LAMMPS