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Journal of Chemical Theory and Computation|September 15, 2017
Efficient Implicit Solvation Method for Full Potential DFTMarkus Sinstein, Christoph Scheurer, Sebastian Matera, et al.
The Journal of Chemical Physics|December 9, 2025
Model driven adaptive design with concentration profilesMaryke Kouyate, Gianmarco Ducci, Frederic Felsen, et al.
Materials (Basel, Switzerland)|November 13, 2021
Accessing Structural, Electronic, Transport and Mesoscale Properties of Li-GICs via a Complete DFTB Model with Machine-Learned Repulsion PotentialSimon Anniés, Chiara Panosetti, Maria Voronenko, et al.
The Journal of Chemical Physics|August 24, 2020
Interface between graphene and liquid Cu from molecular dynamics simulationsJuan Santiago Cingolani, Martin Deimel, Simone Köcher, et al.
The Journal of Chemical Physics|January 22, 2018
Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approachSandra Döpking, Craig P Plaisance, Daniel Strobusch, et al.
Faraday Discussions|September 18, 2024
The EFG Rosetta Stone: translating between DFT calculations and solid state NMR experimentsJavier Valenzuela Reina, Federico Civaia, Angela F Harper, et al.
The Journal of Chemical Physics|February 24, 2026
Simulating quadrupolar NMR dynamics in solid electrolyte Li10GeP2S12Tabea Huss, Federico Civaia, Simone S Köcher, et al.
The Journal of Chemical Physics|January 1, 2022
Data-efficient iterative training of Gaussian approximation potentials: Application to surface structure determination of rutile IrO<sub>2</sub> and RuO<sub>2</sub>Jakob Timmermann, Yonghyuk Lee, Carsten G Staacke, et al.
Microscopy and Microanalysis : the Official Journal of Microscopy Society of America, Microbeam Analysis Society, Microscopical Society of Canada|January 13, 2025
Physics-Based Synthetic Data Model for Automated Segmentation in Catalysis MicroscopyMaurits Vuijk, Gianmarco Ducci, Luis Sandoval, et al.
ACS Nano|October 2, 2025
Interlayer Spacing Control of MoS<sub>2</sub> with Covalent Thiol Functionalization: Understanding Structure and Electrochemistry from Experiments and SimulationJaehoon Choi, Kyeonghyeon Nam, Yoga T Malik, et al.
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