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Journal of the American Chemical Society|December 29, 2017
Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111)Aliaksandr V Yakutovich, Johannes Hoja, Daniele Passerone, et al.Physical Review Letters|September 27, 2017
Strong Local-Field Enhancement of the Nonlinear Soft-Mode Response in a Molecular CrystalGiulia Folpini, Klaus Reimann, Michael Woerner, et al.ACS Nano|November 12, 2025
Many-Body Description of van der Waals Torque in Two-Dimensional MaterialsZepu Kou, Yuquan Zhou, Zonghuiyi Jiang, et al.Journal of Chemical Theory and Computation|March 5, 2019
Ion-Hydroxyl Interactions: From High-Level Quantum Benchmarks to Transferable Polarizable Force FieldsVered Wineman-Fisher, Yasmine Al-Hamdani, Iqbal Addou, et al.The Journal of Chemical Physics|March 24, 2019
Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forcesHuziel E Sauceda, Stefan Chmiela, Igor Poltavsky, et al.Nature Communications|January 10, 2017
Quantum-chemical insights from deep tensor neural networksKristof T Schütt, Farhad Arbabzadah, Stefan Chmiela, et al.The Journal of Chemical Physics|October 2, 2020
Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fieldsHuziel E Sauceda, Michael Gastegger, Stefan Chmiela, et al.The Journal of Physical Chemistry Letters|December 13, 2021
Significance of the Chemical Environment of an Element in Nonadiabatic Molecular Dynamics: Feature Selection and Dimensionality Reduction with Machine LearningWei Bin How, Bipeng Wang, Weibin Chu, et al.Chemical Science|September 16, 2024
SpaiNN: equivariant message passing for excited-state nonadiabatic molecular dynamicsSascha Mausenberger, Carolin Müller, Alexandre Tkatchenko, et al.The Journal of Chemical Physics|September 6, 2020
Improved description of ligand polarization enhances transferability of ion-ligand interactionsVered Wineman-Fisher, Yasmine Al-Hamdani, Péter R Nagy, et al.Pageof 22