Items where Author is "Boittier, Eric D."

Article

Boittier, Eric D. and Devereux, Mike and Meuwly, Markus. (2022) Molecular Dynamics with Conformationally Dependent, Distributed Charges. Journal of Chemical Theory and Computation, 18 (12). pp. 7544-7554.

Vazquez-Salazar, Luis Itza and Boittier, Eric D. and Meuwly, Markus. (2022) Uncertainty Quantification for Predictions of Atomistic Neural Networks. Chemical Science, 13 (44). pp. 13068-13084.

Vazquez-Salazar, Luis Itza and Boittier, Eric D. and Unke, Oliver T. and Meuwly, Markus. (2021) Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Predictions of Tautomerization Energies. Journal of Chemical Theory and Computation, 17 (8). pp. 4769-4785.

Kaser, Silvan and Boittier, Eric D. and Upadhyay, Meenu and Meuwly, Markus. (2021) Transfer Learning to CCSD (T): Accurate Anharmonic Frequencies from Machine Learning Models. Journal of Chemical Theory and Computation, 17 (‏6). pp. 3687-3699 .