Advanced Theory and Simulations
ISSN: 2513-0390
Publisher: John Wiley && Sons Ltd
Publications (9)
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