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Showing 2023 · physics.chem-phShow all
3 papers · 2 filters
physics.chem-ph2023★ 6 cited
Maximum propagation speed and Cherenkov effect in optical phonon transport through periodic molecular chains
Alexander L. Burin, Igor V. Parshin, Igor V. Rubtsov
Optical phonons serve as the fast and efficient carriers of energy across periodic polymers due to their delocalization, large group velocity because of covalent bonding and large…
physics.chem-ph2023★ 17 cited
Hybrid quantum-classical dynamics of pure-dephasing systems
Giovanni Manfredi, Antoine Rittaud, Cesare Tronci
We consider the interaction dynamics of a classical oscillator and a quantum two-level system for different pure-dephasing Hamiltonians of the type $\widehat{H}(q,p)=H_C(q,p)\bolds…
physics.chem-ph2023
Unconventional Error Cancellation Explains the Success of Hartree-Fock Density Functional Theory for Barrier Heights
Bikash Kanungo, Aaron D. Kaplan, Chandra Shahi +2
Energy barriers, which control the rates of chemical reactions, are seriously underestimated by computationally-efficient semi-local approximations for the exchange-correlation ene…