The Fano-Anderson model for a discrete state embedded within a continuum is revisited within the context of excitation and decay processes which lead to some manifestations of Fano lineshape profiles. The phenomenon of resonance tunneling between an STM tip and a metal surface upon which there are isolated adsorbed atoms is discussed and the relationship between the spectroscopic signature of such systems and that of the Fano profile is taken up. Recent experimental studies of Kondo systems of magnetic adsorbates such as Co and Ce adsorbed on noble metal (111) surfaces have motivated this work.
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http://dx.doi.org/10.1039/b008695i | DOI Listing |
J Am Chem Soc
December 2024
Center for Nanochemistry, Beijing Science and Engineering Center for Nanocarbons, Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
The nonlinear optical response in graphene is finding increasing applications in nanophotonic devices. The activation and enhancement of second harmonic generation (SHG) in graphene, which is generally forbidden in monolayer and AB-stacked bilayer graphene due to their centrosymmetry, is of urgent need for nanophotonic applications. Here, we present a comprehensive study of SHG performance of twisted multilayer graphene structures based on stacking engineering.
View Article and Find Full Text PDFNat Comput Sci
December 2024
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA.
Machine learning plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules; however, most existing machine learning models for molecular electronic properties use density functional theory (DFT) databases as ground truth in training, and their prediction accuracy cannot surpass that of DFT. In this work we developed a unified machine learning method for electronic structures of organic molecules using the gold-standard CCSD(T) calculations as training data. Tested on hydrocarbon molecules, our model outperforms DFT with several widely used hybrid and double-hybrid functionals in terms of both computational cost and prediction accuracy of various quantum chemical properties.
View Article and Find Full Text PDFPhotochem Photobiol Sci
December 2024
Department of Applied Chemistry for Environment, Graduate School of Urban Environmental Sciences, Tokyo Metropolitan University, 1-1 Minami-Osawa, Hachioji-Shi, Tokyo, 192-0397, Japan.
The fluorescence quantum yield of berberine in aqueous solution is significantly smaller than those of organic solution. The time profile of fluorescence intensity of berberine was analyzed by a bi-exponential function, showing that two kinds of states of berberine exist in the solutions. The observed fluorescence lifetime of shorter lifetime species of berberine in water (0.
View Article and Find Full Text PDFSci Rep
December 2024
Department of Physiology, School of Medicine, University of Louisville, Louisville, KY, USA.
Background -Smoking is associated with arrhythmia and sudden cardiac death, but the biological mechanisms remain unclear. In electrocardiogram (ECG) recordings abnormal durations of ventricular repolarization (QT interval), atrial depolarization (P wave), and atrioventricular depolarization (PR interval and segment), predict cardiac arrhythmia and mortality. Previous analyses of the National Health and Nutrition Examination Survey (NHANES) database for associations between smoking and ECG abnormalities were incomplete.
View Article and Find Full Text PDFSci Rep
December 2024
School of Biological Sciences, University of Utah, Salt Lake City, Utah, USA.
Voltage-gated potassium channels (VGKCs) comprise the largest and most complex families of ion channels. Approximately 70 genes encode VGKC alpha subunits, which assemble into functional tetrameric channel complexes. These subunits can also combine to form heteromeric channels, significantly expanding the potential diversity of VGKCs.
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