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Coherence in Chemistry: Foundations and Frontiers
Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …
unsurprising that coherence has deep connections with the most contemporary issues in …
Equation-of-Motion Methods for the Calculation of Femtosecond Time-Resolved 4-Wave-Mixing and N-Wave-Mixing Signals
Femtosecond nonlinear spectroscopy is the main tool for the time-resolved detection of
photophysical and photochemical processes. Since most systems of chemical interest are …
photophysical and photochemical processes. Since most systems of chemical interest are …
[HTML][HTML] A map** approach to surface hop**
We present a nonadiabatic classical-trajectory approach that offers the best of both worlds
between fewest-switches surface hop** (FSSH) and quasiclassical map** dynamics …
between fewest-switches surface hop** (FSSH) and quasiclassical map** dynamics …
Nonadiabatic field with triangle window functions on quantum phase space
Recent progress on the constraint coordinate-momentum phase space (CPS) formulation of
finite-state quantum systems has revealed that the triangle window function approach is an …
finite-state quantum systems has revealed that the triangle window function approach is an …
Nonadiabatic field on quantum phase space: A century after Ehrenfest
Nonadiabatic transition dynamics lies at the core of many electron/hole transfer,
photoactivated, and vacuum field-coupled processes. About a century after Ehrenfest …
photoactivated, and vacuum field-coupled processes. About a century after Ehrenfest …
Unified formulation of phase space map** approaches for nonadiabatic quantum dynamics
Conspectus Nonadiabatic dynamical processes are one of the most important quantum
mechanical phenomena in chemical, materials, biological, and environmental molecular …
mechanical phenomena in chemical, materials, biological, and environmental molecular …
[HTML][HTML] Generalized spin map** for quantum-classical dynamics
We recently derived a spin-map** approach for treating the nonadiabatic dynamics of a
two-level system in a classical environment [JE Runeson and JO Richardson, J. Chem …
two-level system in a classical environment [JE Runeson and JO Richardson, J. Chem …
[HTML][HTML] Spin-map** approach for nonadiabatic molecular dynamics
We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular
systems with two coupled electronic states. Employing a quantum-mechanically exact …
systems with two coupled electronic states. Employing a quantum-mechanically exact …
Kink sum for long-memory small matrix path integral dynamics
The small matrix decomposition of the real-time path integral (SMatPI) allows for numerically
exact and efficient propagation of the reduced density matrix (RDM) for system-bath …
exact and efficient propagation of the reduced density matrix (RDM) for system-bath …
Benchmarking quasiclassical map** Hamiltonian methods for simulating electronically nonadiabatic molecular dynamics
Quasi-classical map** Hamiltonian methods have recently emerged as a promising
approach for simulating electronically nonadiabatic molecular dynamics. The classical-like …
approach for simulating electronically nonadiabatic molecular dynamics. The classical-like …