Results 51 to 60 of about 3,428,052 (302)

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding [PDF]

, 2021
For many types of vertical excitation energies, linear-response time-dependent density functional theory (LR-TDDFT) offers a useful degree of accuracy combined with unrivaled computational efficiency, although charge-transfer excitation energies are ...
Kevin, Carter-Fenk, John, Herbert, Christopher J., Mundy   +2 more
core   +2 more sources

Slower carriers limit charge generation in organic semiconductor light-harvesting systems

Nature Communications, 2016
In organic solar cells, the photogeneration of free charge carriers is limited by the dissociation of interfacial charge transfer states. Here, the authors study the impact of charge carrier mobilities in operational devices and show that the slowest ...
Martin Stolterfoht, Ardalan Armin, Safa Shoaee, Ivan Kassal, Paul Burn, Paul Meredith   +5 more
doaj   +1 more source

Marcus inverted region of charge transfer from low-dimensional semiconductor materials

Nature Communications, 2021
Marcus inverted region for charge transfer from low-dimensional semiconductor materials has been long sought after. Here, the authors reveal this region by directly measuring charge transfer from single-charge states rather than excitonic states.
Junhui Wang, Tao Ding, Kaimin Gao, Lifeng Wang, Panwang Zhou, Kaifeng Wu   +5 more
doaj   +1 more source

Structural insights and therapeutic targets in Acinetobacter baumannii capsule biosynthesis

FEBS Letters, EarlyView.
Hypervirulent KL49 A. baumannii's capsular polysaccharide contains the nonulosonic acid 8‐epi‐Leg5,7Ac2, synthesized by epimerization via ElaA, ElaB, and ElaC. Crystal structures of ElaA, ElaB, and ElaC reveal their role in CMP‐Leg5,7Ac2 synthesis and regioselective C8 epimerization.
Woo Cheol Lee, Junho Jeong, Chae Yeong Lee, Hyunjoon Cho, Man Hwan Oh, Je Chul Lee, Jee‐Young Lee, Yangmee Kim   +7 more
wiley   +1 more source

Experimental Study on Heat Transfer Performance of Closed-loopSpray Cooling Using R134a

Zhileng xuebao, 2021
In this study, an R134a closed-loop spray cooling system was built to investigate the effects of flow rate, subcooling degree, and refrigerant charge on the steady spray cooling heat transfer performance.
Zhou Nianyong, Feng Hao, Xu Hongye, Liu Wenbo, Guo Yixing, Gan Xinhai   +5 more
doaj  

Short-Range Charge Transfer in DNA Base Triplets: Real-Time Tracking of Coherent Fluctuation Electron Transfer

Molecules, 2023
The short-range charge transfer of DNA base triplets has wide application prospects in bioelectronic devices for identifying DNA bases and clinical diagnostics, and the key to its development is to understand the mechanisms of short-range electron ...
Lixia Zhu, Qi Li, Yongfeng Wan, Meilin Guo, Lu Yan, Hang Yin, Ying Shi   +6 more
doaj   +1 more source

Three phosphatase families form a community: The phosphohydrolases that act upon inositol pyrophosphates

FEBS Letters, EarlyView.
Inositol pyrophosphates are energy‐rich signaling molecules that perform critical functions in cells. Three different families of phosphatases hydrolyze the β phosphate of the inositol pyrophosphate molecules: two have narrow specificities and one is promiscuous.
Ronda J. Rolfes
wiley   +1 more source

Reconstructing enzyme evolution by protein engineering

FEBS Letters, EarlyView.
Natural enzyme evolution can be retraced by protein engineering methods such as directed evolution, rational design, and ancestral sequence reconstruction. These approaches reveal how enzymes emerged from ligand‐binding scaffolds, developed varying substrate preferences, formed oligomeric complexes, adapted to environmental changes, and evolved novel ...
Lukas Drexler, Markus R. Busch, Reinhard Sterner   +2 more
wiley   +1 more source

Investigating Performance of Hydrogen Fuel Cells in Different Charge Transfer Coefficients and its Effect on Maximum PowerPoint [PDF]

Iranica Journal of Energy and Environment
The charge transfer coefficient is a dimensionless coefficient used in the kinetics of chemical reactions. In this paper, the effect of the charge transfer coefficient on hydrogen fuel cell characteristics such as polarization curve and power diagram in ...
A. Mansouri, S. A. Alenabi, R. Gavagsaz-ghoachani   +2 more
doaj   +1 more source

Identification of a Shiga toxin A‐derived peptide internalized into Gb3 receptor‐bearing cells via interaction with the Shiga toxin B subunit

FEBS Letters, EarlyView.
The process of internalization of the Shiga toxin A subunit via formation of a complex with the Shiga toxin B subunit, which specifically binds to the Gb3 receptor. The peptide is designed to act as a carrier of drugs into cancer cells. Here, we explored the potential of peptides derived from the catalytic A subunit of Shiga toxin (STxA) to be drug ...
Giulia Opassi, João C. Encarnação, Valeria Napolitano, Grzegorz Dubin, Grzegorz Popowicz, Karl Andersson, U. Helena Danielson   +6 more
wiley   +1 more source