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A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems
Journal of Chemical Theory and Computation
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Rational Design of a Metal-Free Organic Radical Cation Exhibiting Mid-IR π–π* Transition Based on the Exchange Interaction
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Comment on “On the Fresnel factor correction of sum-frequency generation spectra of interfacial water” [J. Chem. Phys. 158, 044701 (2023)]
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When does a nanoparticle become a cluster?
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Hierarchical dynamics of hydronium ions in polymer electrolyte membranes revealed by all-atom molecular dynamics simulations
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Computing excited eigenstates using inexact Lanczos methods and tree tensor network states
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Machine Learning-Based Excited-State Reactive Force Field: A New Approach for Modeling the Photodissociation Dynamics of 2-Fluorothiophenol
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Representing spherical tensors with scalar-based machine-learning models
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