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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 …
Simulating chemistry on bosonic quantum devices
Bosonic quantum devices offer a novel approach to realize quantum computations, where
the quantum two-level system (qubit) is replaced with the quantum (an) harmonic oscillator …
the quantum two-level system (qubit) is replaced with the quantum (an) harmonic oscillator …
Delocalized excitons in natural light-harvesting complexes
Natural organisms such as photosynthetic bacteria, algae, and plants employ complex
molecular machinery to convert solar energy into biochemical fuel. An important common …
molecular machinery to convert solar energy into biochemical fuel. An important common …
[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 …
Memory unlocks the future of biomolecular dynamics: Transformative tools to uncover physical insights accurately and efficiently
Conformational changes underpin function and encode complex biomolecular mechanisms.
Gaining atomic-level detail of how such changes occur has the potential to reveal these …
Gaining atomic-level detail of how such changes occur has the potential to reveal these …
[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 …
Building insightful, memory-enriched models to capture long-time biochemical processes from short-time simulations
The ability to predict and understand complex molecular motions occurring over diverse
timescales ranging from picoseconds to seconds and even hours in biological systems …
timescales ranging from picoseconds to seconds and even hours in biological systems …
Quantum dynamics of exciton transport and dissociation in multichromophoric systems
W Popp, D Brey, R Binder… - Annual review of physical …, 2021 - annualreviews.org
Due to the subtle interplay of site-to-site electronic couplings, exciton delocalization,
nonadiabatic effects, and vibronic couplings, quantum dynamical studies are needed to …
nonadiabatic effects, and vibronic couplings, quantum dynamical studies are needed to …
Explaining the efficiency of photosynthesis: Quantum uncertainty or classical vibrations?
Photosynthetic organisms are known to use a mechanism of vibrationally assisted exciton
energy transfer to efficiently harvest energy from light. The importance of quantum effects in …
energy transfer to efficiently harvest energy from light. The importance of quantum effects in …
Tensor-train thermo-field memory kernels for generalized quantum master equations
The generalized quantum master equation (GQME) approach provides a rigorous
framework for deriving the exact equation of motion for any subset of electronic reduced …
framework for deriving the exact equation of motion for any subset of electronic reduced …