Quantum algorithms for quantum chemistry and quantum materials science

B Bauer, S Bravyi, M Motta, GKL Chan - Chemical Reviews, 2020 - ACS Publications
As we begin to reach the limits of classical computing, quantum computing has emerged as
a technology that has captured the imagination of the scientific world. While for many years …

Machine learning for electronically excited states of molecules

J Westermayr, P Marquetand - Chemical Reviews, 2020 - ACS Publications
Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …

Biology and medicine in the landscape of quantum advantages

BA Cordier, NPD Sawaya… - Journal of the …, 2022 - royalsocietypublishing.org
Quantum computing holds substantial potential for applications in biology and medicine,
spanning from the simulation of biomolecules to machine learning methods for subtyping …

Polarizable embedding QM/MM: the future gold standard for complex (bio) systems?

M Bondanza, M Nottoli, L Cupellini… - Physical Chemistry …, 2020 - pubs.rsc.org
Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …

Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods

A Sirohiwal, R Berraud-Pache, F Neese… - The Journal of …, 2020 - ACS Publications
The ability to accurately compute low-energy excited states of chlorophylls is critically
important for understanding the vital roles they play in light harvesting, energy transfer, and …

Coherence in Chemistry: Foundations and Frontiers

JD Schultz, JL Yuly, EA Arsenault, K Parker… - Chemical …, 2024 - ACS Publications
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 …

Nucleic acids as a playground for the computational study of the photophysics and photochemistry of multichromophore assemblies

L Martínez Fernández, F Santoro… - Accounts of Chemical …, 2022 - ACS Publications
Conspectus The interaction between light and multichromophoric assemblies (MCAs) is the
primary event of many fundamental processes, from photosynthesis to organic photovoltaics …

Charge transfer from the carotenoid can quench chlorophyll excitation in antenna complexes of plants

L Cupellini, D Calvani, D Jacquemin… - Nature …, 2020 - nature.com
The photosynthetic apparatus of higher plants can dissipate excess excitation energy during
high light exposure, by deactivating excited chlorophylls through a mechanism called …

Simulating quantum materials with digital quantum computers

LB Oftelie, M Urbanek, M Metcalf, J Carter… - Quantum Science …, 2021 - iopscience.iop.org
Quantum materials exhibit a wide array of exotic phenomena and practically useful
properties. A better understanding of these materials can provide deeper insights into …

[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 …