Machine-learned potentials for next-generation matter simulations
The choice of simulation methods in computational materials science is driven by a
fundamental trade-off: bridging large time-and length-scales with highly accurate …
fundamental trade-off: bridging large time-and length-scales with highly accurate …
[HTML][HTML] The amazing phycobilisome
Cyanobacteria and red-algae share a common light-harvesting complex which is different
than all other complexes that serve as photosynthetic antennas–the Phycobilisome (PBS) …
than all other complexes that serve as photosynthetic antennas–the Phycobilisome (PBS) …
Designing and understanding light-harvesting devices with machine learning
Understanding the fundamental processes of light-harvesting is crucial to the development
of clean energy materials and devices. Biological organisms have evolved complex …
of clean energy materials and devices. Biological organisms have evolved complex …
Photosynthesis tunes quantum-mechanical mixing of electronic and vibrational states to steer exciton energy transfer
JS Higgins, LT Lloyd, SH Sohail… - Proceedings of the …, 2021 - National Acad Sciences
Photosynthetic species evolved to protect their light-harvesting apparatus from photoxidative
damage driven by intracellular redox conditions or environmental conditions. The Fenna …
damage driven by intracellular redox conditions or environmental conditions. The Fenna …
[HTML][HTML] The atomistic modeling of light-harvesting complexes from the physical models to the computational protocol
E Cignoni, V Slama, L Cupellini… - The Journal of Chemical …, 2022 - pubs.aip.org
The function of light-harvesting complexes is determined by a complex network of dynamic
interactions among all the different components: the aggregate of pigments, the protein, and …
interactions among all the different components: the aggregate of pigments, the protein, and …
Vibronic and environmental effects in simulations of optical spectroscopy
Including both environmental and vibronic effects is important for accurate simulation of
optical spectra, but combining these effects remains computationally challenging. We outline …
optical spectra, but combining these effects remains computationally challenging. We outline …
DFTB/MM molecular dynamics simulations of the FMO light-harvesting complex
S Maity, BM Bold, JD Prajapati, M Sokolov… - The Journal of …, 2020 - ACS Publications
Because of the size of light-harvesting complexes and the involvement of electronic degrees
of freedom, computationally these systems need to be treated with a combined quantum …
of freedom, computationally these systems need to be treated with a combined quantum …
Optimized auxiliary oscillators for the simulation of general open quantum systems
A method for the systematic construction of few-body damped harmonic oscillator networks
accurately reproducing the effect of general bosonic environments in open quantum systems …
accurately reproducing the effect of general bosonic environments in open quantum systems …
Mapping electronic decoherence pathways in molecules
Establishing the fundamental chemical principles that govern molecular electronic quantum
decoherence has remained an outstanding challenge. Fundamental questions such as how …
decoherence has remained an outstanding challenge. Fundamental questions such as how …
Exact simulation of pigment-protein complexes unveils vibronic renormalization of electronic parameters in ultrafast spectroscopy
The primary steps of photosynthesis rely on the generation, transport, and trapping of
excitons in pigment-protein complexes (PPCs). Generically, PPCs possess highly structured …
excitons in pigment-protein complexes (PPCs). Generically, PPCs possess highly structured …