The dft/mrci method
CM Marian, A Heil… - Wiley Interdisciplinary …, 2019 - Wiley Online Library
In the past two decades, the combined density functional theory and multireference
configuration interaction (DFT/MRCI) method has developed from a powerful approach for …
configuration interaction (DFT/MRCI) method has developed from a powerful approach for …
FRET-based dynamic structural biology: Challenges, perspectives and an appeal for open-science practices
Single-molecule FRET (smFRET) has become a mainstream technique for studying
biomolecular structural dynamics. The rapid and wide adoption of smFRET experiments by …
biomolecular structural dynamics. The rapid and wide adoption of smFRET experiments by …
Precision and accuracy of single-molecule FRET measurements—a multi-laboratory benchmark study
Single-molecule Förster resonance energy transfer (smFRET) is increasingly being used to
determine distances, structures, and dynamics of biomolecules in vitro and in vivo. However …
determine distances, structures, and dynamics of biomolecules in vitro and in vivo. However …
Tuning between quenching and energy transfer in DNA-templated heterodimer aggregates
AU Chowdhury, SA Díaz, JS Huff… - The Journal of …, 2022 - ACS Publications
Molecular excitons, which propagate spatially via electronic energy transfer, are central to
numerous applications including light harvesting, organic optoelectronics, and nanoscale …
numerous applications including light harvesting, organic optoelectronics, and nanoscale …
Transition metal ion FRET in the gas phase: A 10–40 Å range molecular ruler for mass-selected biomolecular ions
Structural studies of mass-selected biomolecules in the gas phase can reveal their intrinsic
properties and provide useful benchmarks for biomolecular modeling. Here, we report the …
properties and provide useful benchmarks for biomolecular modeling. Here, we report the …
Tunable electronic structure via DNA-templated heteroaggregates of two distinct cyanine dyes
JS Huff, SA Díaz, MS Barclay… - The Journal of …, 2022 - ACS Publications
Molecular excitons are useful for applications in light harvesting, organic optoelectronics,
and nanoscale computing. Electronic energy transfer (EET) is a process central to the …
and nanoscale computing. Electronic energy transfer (EET) is a process central to the …
Intramolecular structural heterogeneity altered by long-range contacts in an intrinsically disordered protein
G Koren, S Meir, L Holschuh… - Proceedings of the …, 2023 - National Acad Sciences
Short-range interactions and long-range contacts drive the 3D folding of structured proteins.
The proteins' structure has a direct impact on their biological function. However, nearly 40 …
The proteins' structure has a direct impact on their biological function. However, nearly 40 …
Intramolecular Charge Transfer and Ultrafast Nonradiative Decay in DNA-Tethered Asymmetric Nitro-and Dimethylamino-Substituted Squaraines
ND Wright, JS Huff, MS Barclay… - The Journal of …, 2023 - ACS Publications
Molecular (dye) aggregates are a materials platform of interest in light harvesting, organic
optoelectronics, and nanoscale computing, including quantum information science (QIS) …
optoelectronics, and nanoscale computing, including quantum information science (QIS) …
Excited-state lifetimes of DNA-templated cyanine dimer, trimer, and tetramer aggregates: The role of exciton delocalization, dye separation, and DNA heterogeneity
JS Huff, DB Turner, OA Mass, LK Patten… - The Journal of …, 2021 - ACS Publications
DNA-templated molecular (dye) aggregates are a novel class of materials that have
garnered attention in a broad range of areas including light harvesting, sensing, and …
garnered attention in a broad range of areas including light harvesting, sensing, and …
Electronic energy transfer in biomacromolecules
Electronic energy transfer is widely used as a molecular ruler to interrogate the structure of
biomacromolecules, and performs a key task in photosynthesis by transferring collected …
biomacromolecules, and performs a key task in photosynthesis by transferring collected …