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Benchmarking excited-state calculations using exciton properties
Benchmarking is an every-day task in computational chemistry, yet making meaningful
comparisons between different methods is nontrivial. Benchmark studies often focus on the …
comparisons between different methods is nontrivial. Benchmark studies often focus on the …
Color tuning in bovine rhodopsin through polarizable embedding
Bovine rhodopsin is among the most studied proteins in the rhodopsin family. Its primary
activation mechanism is the photoisomerization of 11-cis retinal, triggered by the absorption …
activation mechanism is the photoisomerization of 11-cis retinal, triggered by the absorption …
Entanglement entropy of electronic excitations
A new perspective into correlation effects in electronically excited states is provided through
quantum information theory. The entanglement between the electron and hole …
quantum information theory. The entanglement between the electron and hole …
Relationship between excited state lifetime and isomerization quantum yield in animal rhodopsins: Beyond the one-dimensional Landau–Zener model
We show that the speed of the chromophore photoisomerization of animal rhodopsins is not
a relevant control knob for their light sensitivity. This result is at odds with the momentum …
a relevant control knob for their light sensitivity. This result is at odds with the momentum …
[HTML][HTML] The impact of retinal configuration on the protein–chromophore interactions in bistable jum** spider rhodopsin-1
Bistable rhodopsins have two stable forms that can be interconverted by light. Due to their
ability to act as photoswitches, these proteins are considered as ideal candidates for …
ability to act as photoswitches, these proteins are considered as ideal candidates for …
Predicting the substituent effects in the optical and electrochemical properties of N,N′-substituted isoindigos
Isoindigo, the structural isomer of the well-known dye indigo, has seen a major revival
recently because of the increasing interest of its use as a potential drug core structure and …
recently because of the increasing interest of its use as a potential drug core structure and …
CpHMD-then-QM/MM identification of the amino acids responsible for the anabaena sensory rhodopsin pH-dependent electronic absorption spectrum
Anabaena Sensory Rhodopsin (ASR), a microbial photoactive protein featuring the retinal
chromophore in two different conformations, exhibits a pH-dependent electronic absorption …
chromophore in two different conformations, exhibits a pH-dependent electronic absorption …
Seeking for Optimal Excited States in Photoinduced Electron-Transfer Processes─ The Case Study of Brooker's Merocyanine
Material design enters an era in which control of electrons in atoms, molecules, and
materials is an essential property to be predicted and thoroughly understood in view of …
materials is an essential property to be predicted and thoroughly understood in view of …
Modeling electron transfers using quasidiabatic hartree–fock states
Electron transfer processes are ubiquitous in chemistry and of great importance in many
systems of biological and commercial interest. The ab initio description of these processes …
systems of biological and commercial interest. The ab initio description of these processes …
Counterion-controlled spectral tuning of the protonated Schiff-base retinal
Color vision is based on the ability of different opsin proteins to tune the absorption band of
their chromophore, the retinal protonated Schiff base (RPSB). Two main mechanisms …
their chromophore, the retinal protonated Schiff base (RPSB). Two main mechanisms …