1 citations · 1 across the 2 of their papers we have counts for
3 papers
physics.chem-ph2026
Vibrational Quantum-State-Controlled Reactivity in the O2+ + C3H4 Reaction
C. Zagorec-Marks, G. S. Kocheril, T. Kieft +5
Quantum-state-controlled reactivity is a long-standing goal in the field of physical chemistry. In this work, we explore the vibrational-state-dependent behavior of the ion-molecul…
physics.chem-ph2024
Deep Learning of ab initio Hessians for Transition State Optimization
Eric C. -Y. Yuan, Anup Kumar, Xingyi Guan +5
Identifying transition states -- saddle points on the potential energy surface connecting reactant and product minima -- is central to predicting kinetic barriers and understanding…
physics.chem-ph2023★ 1 cited
Force Training Neural Network Potential Energy Surface Models
Christian Devereux, Yoona Yang, Carles Martí +3
Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or…