Advanced Theory and Simulations

ISSN: 2513-0390
Publisher: John Wiley && Sons Ltd

Publications (9)

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Unpublished / Preprint

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Sustainable Thermoelectric Materials Predicted by Machine Learning (2022) Chernyavsky D, Van Den Brink J, Park GH, Nielsch K, Thomas A Journal article London Dispersion-Corrected Density Functionals Applied to van der Waals Stacked Layered Materials: Validation of Structure, Energy, and Electronic Properties (2022) Emrem B, Kempt R, Finzel K, Heine T Journal article Phase-Field Simulations of the Morphology Formation in Evaporating Crystalline Multicomponent Films (2022) Ronsin OJ, Harting J Journal article Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo (2021) Kessler J, Calcavecchia F, Kühne TD Journal article Modeling Optical Materials at the Single Scatterer Level: The Transition from Homogeneous to Heterogeneous Materials (2020) Werdehausen D, Santiago XG, Burger S, Staude I, Pertsch T, Rockstuhl C, Decker M Journal article Benchmark of Simplified Time-Dependent Density Functional Theory for UV–Vis Spectral Properties of Porphyrinoids (2020) Batra K, Zahn S, Heine T Journal article A Ligand Field Molecular Mechanics Study of CO2-Induced Breathing in the Metal–Organic Framework DUT-8(Ni) (2019) Melix P, Paesani F, Heine T Journal article Alkali Atoms Diffusion Mechanism in CuInSe2 Explained by Kinetic Monte Carlo Simulations (2019) Raghupathy RKM, Kühne TD, Henkelman G, Mirhosseini H Journal article A Bayesian Approach to Predict Solubility Parameters (2019) Sanchez-Lengeling B, Roch L, Perea Ospina JD, Langner S, Brabec C, Aspuru-Guzik A Journal article