Showing 1–17 of 17 results
/ Date/ Name
Apr 4, 2025Cluster-based machine learning potentials to describe disordered metal-organic frameworks up to the mesoscaleOct 27, 2020Texture Formation in Polycrystalline Thin Films of All-Inorganic Lead Halide PerovskiteAug 19, 2016Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field DevelopmentJan 11, 2019Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuationsAug 11, 2018i-PI 2.0: A Universal Force Engine for Advanced Molecular SimulationsFeb 24, 2026A Novel NPT Thermodynamic Integration Scheme to Derive Rigorous Gibbs Free Energies for Crystalline SolidsApr 28, 2021High rate nanofluidic energy absorption in porous zeolitic frameworksMay 22, 2014DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)Apr 4, 2024Rare Event Sampling using Smooth Basin ClassificationMay 18, 2016DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenesApr 12, 2012Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystalsNov 14, 2013Tuning of CeO$_2$ buffer layers for coated superconductors through dopingNov 14, 2013Aliovalent Doping of CeO$_2$: DFT-study of Oxidation State and Vacancy EffectsFeb 26, 2025Quantitative Description of Strongly Correlated Materials by Combining Downfolding Techniques and Tensor NetworksFeb 23, 2026The effect of the A-site cation on the phase transition temperature of metal halide perovskitesFeb 26, 2025First-Principles Evidence for Strongly Correlated Superconductivity Driven by Structural Variations in La$_3$Ni$_2$O$_7$Feb 25, 2026Combining matrix product states and mean-field theory to capture magnetic order in quasi-1D cuprates