1 citations · 1 across the 3 of their papers we have counts for
4 papers
A strategic roadmap for an atomistic machine-learning ecosystem
Jörg Behler, Michele Ceriotti, Cecilia Clementi +47
Data-driven machine learning (ML) techniques have become an essential tool in many domains of science. Their application to atomistic simulations of matter is particularly widespre…
Complementary Eigen-Zundel Interpretation Reconciles Thermodynamics and Spectroscopy of Excess Protons in Aqueous HF Solutions
Louis Lehmann, Florian N. Brünig, Jonathan Scherlitzki +4
Aqueous solutions of HF and HCl behave very differently at intermediate concentrations: HCl dissociates completely, whereas HF remains only partially dissociated and forms bifluori…
Quantum-Accurate Vibrational and Conformational Dynamics from Small Molecules to Proteins with Machine-Learned Force Fields
Sergio Suárez-Dou, Miguel Gallegos, Kyunghoon Han +3
Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Convention…
Non-Markovianity increases transition path probability
Florian N. Brünig, Benjamin A. Dalton, Jan O. Daldrop +1
Defining low-dimensional reaction coordinates is crucial for analyzing the dynamics of complex systems and for comparison with experiments. The maximal value of the transition-path…