A fully quantum mechanical dynamical calculation on the photodissociation of molecular chlorine is presented. The magnitudes and phases of all the relevant photofragment T-matrices have been calculated, making this study the computational equivalent of a "complete experiment," where all the possible parameters defining an experiment have been determined. The results are used to simulate cross-sections and angular momentum polarization information which may be compared with experimental data. The calculations rigorously confirm the currently accepted mechanism for the UV photodissociation of Cl(2), in which the majority of the products exit on the C(1)Π(1u) state, with non-adiabatic couplings to the A(3)Π(1u) and several other Ω = 1 states, and a small contribution from the B(3)Π state present at longer wavelengths.
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http://dx.doi.org/10.1063/1.4704829 | DOI Listing |
Nat Commun
January 2025
Department of Chemistry, Columbia University, New York, NY, USA.
Among expanding discoveries of quantum phases in moiré superlattices, correlated insulators stand out as both the most stable and most commonly observed. Despite the central importance of these states in moiré physics, little is known about their underlying nature. Here, we use pump-probe spectroscopy to show distinct time-domain signatures of correlated insulators at fillings of one (ν = -1) and two (ν = -2) holes per moiré unit cell in the angle-aligned WSe/WS system.
View Article and Find Full Text PDFLight Sci Appl
January 2025
Department of Electrical and Computer Engineering, University of Delaware, Newark, Delaware, 19716, USA.
Exceptional points (EPs) have been extensively explored in mechanical, acoustic, plasmonic, and photonic systems. However, little is known about the role of EPs in tailoring the dynamic tunability of optical devices. A specific type of EPs known as chiral EPs has recently attracted much attention for controlling the flow of light and for building sensors with better responsivity.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
Molecular Simulations and Design Group, Max Planck Institute for Dynamics of Complex Technical Systems, Sandtorstrasse 1, 39106 Magdeburg, Germany.
Cezanne-2 (Cez2) is a deubiquitinylating (DUB) enzyme involved in the regulation of ubiquitin-driven cellular signaling and selectively targets Lys11-linked polyubiquitin chains. As a representative member of the ovarian tumor (OTU) subfamily DUBs, it performs cysteine proteolytic isopeptide bond cleavage; however, its exact catalytic mechanism is not yet resolved. In this work, we used different computational approaches to get molecular insights into the Cezanne-2 catalytic mechanism.
View Article and Find Full Text PDFTurk J Chem
October 2024
Supramolecular Compounds Division, Institute of General and Inorganic Chemistry, Uzbekistan Academy of Sciences, Tashkent, Uzbekistan.
The cocrystal (or supramolecular complex) between the Cu(II) complex of salicylic acid and uncoordinated piracetam has been synthesized. Its structure is characterized by elemental analysis, FT-IR, UV-Vis spectroscopy, and X-ray crystallography. Spectroscopic methods confirm the formation of the metal complex, while X-ray crystallography establishes the molecular and crystal structure of the obtained compound.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Department of Chemical Engineering, Birla Institute of Technology and Science, Pilani, Rajasthan 333031, India.
Naphthalenediimide (NDI)-based donor-acceptor co-polymers with tunable electronic, optical, mechanical, and transport properties have shown immense potential as n-type conducting polymers in organic (opto)electronics. During the operation, the polymers undergo reduction at different charged states, which alters their (opto)electronic properties mainly due to the formation of the quasiparticles, polaron/bipolaron. The theoretical study based on quantum mechanical calculations can provide us with a detailed understanding of their (opto)electronic properties, which is missing to a great extent.
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