Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/physrevb.42.2475 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Bioaerosol Characterization with Vibrational Spectroscopy: Overcoming Fluorescence with Photothermal Infrared (PTIR) Spectroscopy.
J Phys Chem A
January 2025
Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States.
Aerosols containing biological material (i.e., bioaerosols) impact public health by transporting toxins, allergens, and diseases and impact the climate by nucleating ice crystals and cloud droplets.
View Article and Find Full Text PDFDecoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution.
J Chem Phys
January 2025
Science Institute and Faculty of Physical Sciences, University of Iceland, Reykjavík, Iceland.
Understanding the ultrafast vibrational relaxation following photoexcitation of molecules in a condensed phase is essential to predict the outcome and improve the efficiency of photoinduced molecular processes. Here, the vibrational decoherence and energy relaxation of a binuclear complex, [Pt2(P2O5H2)4]4- (PtPOP), upon electronic excitation in liquid water and acetonitrile are investigated through direct adiabatic dynamics simulations. A quantum mechanics/molecular mechanics (QM/MM) scheme is used where the excited state of the complex is modeled with orbital-optimized density functional calculations while solvent molecules are described using potential energy functions.
View Article and Find Full Text PDFCorrigendum: solution and solubility of H atoms at the W/Cu interface (2024 36 465001).
J Phys Condens Matter
January 2025
Aix-Marseille University, CNRS, PIIM, F-13013 Marseille, France.
Metallic interfaces are locations where hydrogen (H) is expected to segregate and lead to the formation and stabilization of defects. This work focuses on the tungsten/copper (W/Cu) interface built according to theWbcc(001)/Cuhcp(112¯0)orientation. H behavior is subsequently determined at the interface and in its vicinity with electronic structure calculations based on the density functional theory.
View Article and Find Full Text PDFReducing Nonradiative Recombination in Halide Perovskites through Appropriate Band Gaps and Heavy Atomic Masses.
J Phys Chem Lett
January 2025
State Key Laboratory of Organic Electronics and Information Displays, Nanjing University of Posts & Telecommunications, 9 Wenyuan Road, Nanjing 210023, China.
Halide perovskite optoelectronic devices achieve high energy conversion efficiencies. However, their efficiency decreases significantly with an increase in temperature. This decline is likely caused by changes in nonradiative recombination and electron-phonon coupling, which remain underexplored.
View Article and Find Full Text PDFTale of Three Dithienylethenes: Following the Photocycloreversion with Ultrafast Spectroscopy and Quantum Dynamics Simulations.
J Phys Chem B
January 2025
Institute of Physics, Lodz University of Technology, ul. Wólczańska 217/221, 93-590 Łódź, Poland.
Photocycloreversion reactions of three diarylethene derivatives whose structures differ only in the placement of two sulfur atoms in the cyclopentene rings are investigated. Despite the minuscule differences between the molecules, both the yields and times of the photoreactions vary considerably. Using UV-vis and infrared femtosecond spectroscopy and quantum chemical dynamics simulations, we elucidate the relationships among the quantum yield, electronic and vibrational relaxation time, and structural properties of the dithienylethene photoswitches.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!