7 citations · 15 across the 10 of their papers we have counts for
5 papers · 2 filters
Two Protons, Two Positrons, and Four Electrons: Covalent Bond with van der Waals Characteristics
Jorge Charry, Alexandre Tkatchenko
Classifying interactions is key in the physical sciences, and bonding mechanisms in matter-antimatter systems remain particularly enigmatic. Here we focus on a paradigmatic example…
Symplectic and Thermodynamically Consistent Molecular Dynamics in the Frequency Domain
Kyunghoon Han, Alexandre Tkatchenko, Joshua T. Berryman
We introduce Fourier integrator molecular dynamics (FIMD), a method for propagating selected vibrational motion of Hamiltonian systems stably and reversibly in time while analyzing…
How Atoms Interact Within Molecules
Adil Kabylda, Malte Esders, Matteo Gori +3
Fundamental understanding of interatomic forces in molecules must emerge from quantum mechanics, yet widely used empirical force fields rely on simplified mechanistic approximation…
Machine Learning Multiscale Interactions
Àlex Solé, Sergio Suárez-Dou, Albert Mosella-Montoro +4
Realistic physical systems are characterised by emergent interactions across multiple length and time scales, posing a significant challenge for predictive machine learning (ML) mo…
MBD-ML: Many-body dispersion from machine learning for molecules and materials
Evgeny Moerman, Adil Kabylda, Almaz Khabibrakhmanov +1
Van der Waals (vdW) interactions are essential for describing molecules and materials, from drug design and catalysis to battery applications. These omnipresent interactions must a…