Software update: The ORCA program system—Version 5.0
F Neese - Wiley Interdisciplinary Reviews: Computational …, 2022 - Wiley Online Library
Abstract Version 5.0 of the ORCA quantum chemistry program suite was released in July
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …
Computational molecular spectroscopy
Spectroscopic techniques can probe molecular systems non-invasively and investigate their
structure, properties and dynamics in different environments and physico-chemical …
structure, properties and dynamics in different environments and physico-chemical …
Cryo-EM structures of LHCII in photo-active and photo-protecting states reveal allosteric regulation of light harvesting and excess energy dissipation
The major light-harvesting complex of photosystem II (LHCII) has a dual regulatory function
in a process called non-photochemical quenching to avoid the formation of reactive oxygen …
in a process called non-photochemical quenching to avoid the formation of reactive oxygen …
Reaction Center Excitation in Photosystem II: From Multiscale Modeling to Functional Principles
A Sirohiwal, DA Pantazis - Accounts of Chemical Research, 2023 - ACS Publications
Conspectus Oxygenic photosynthesis is the fundamental energy-converting process that
utilizes sunlight to generate molecular oxygen and the organic compounds that sustain life …
utilizes sunlight to generate molecular oxygen and the organic compounds that sustain life …
Protein matrix control of reaction center excitation in photosystem II
Photosystem II (PSII) is a multisubunit pigment–protein complex that uses light-induced
charge separation to power oxygenic photosynthesis. Its reaction center chromophores …
charge separation to power oxygenic photosynthesis. Its reaction center chromophores …
Quasiparticle Self-Consistent GW-Bethe–Salpeter Equation Calculations for Large Chromophoric Systems
A Förster, L Visscher - Journal of chemical theory and …, 2022 - ACS Publications
The GW-Bethe–Salpeter equation (BSE) method is promising for calculating the low-lying
excitonic states of molecular systems. However, so far it has only been applied to rather …
excitonic states of molecular systems. However, so far it has only been applied to rather …
[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 …
Ultrafast dynamics of photosynthetic light harvesting: Strategies for acclimation across organisms
Photosynthetic light harvesting exhibits near-unity quantum efficiency. The high efficiency is
achieved through a series of energy and charge transfer steps within a network of pigment …
achieved through a series of energy and charge transfer steps within a network of pigment …
Physicochemical, antioxidant properties of carotenoids and its optoelectronic and interaction studies with chlorophyll pigments
R Srivastava - Scientific Reports, 2021 - nature.com
The physicochemical and antioxidant properties of seven carotenoids: antheraxanthin, β-
carotene, neoxanthin, peridinin, violaxanthin, xanthrophyll and zeaxanthin were studied by …
carotene, neoxanthin, peridinin, violaxanthin, xanthrophyll and zeaxanthin were studied by …
Triplet states in the reaction center of Photosystem II
In oxygenic photosynthesis sunlight is harvested and funneled as excitation energy into the
reaction center (RC) of Photosystem II (PSII), the site of primary charge separation that …
reaction center (RC) of Photosystem II (PSII), the site of primary charge separation that …