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Recent advances in constructing accurate potential energy surfaces and nonadiabatic couplings from high-level data have revealed detailed potential landscapes in not only the ground electronic state but also excited ones. They enabled quantitatively accurate characterization of photoexcited reactive systems using quantum mechanical methods. In this Perspective, we survey the recent progress in quantum mechanical studies of adiabatic and nonadiabatic photodissociation dynamics, focusing on initial state control and product energy disposal. These new insights helped to understand quantum effects in small prototypical systems, and the results serve as benchmarks for developing more approximate theoretical methods.
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http://dx.doi.org/10.1021/acs.jpclett.3c02735 | DOI Listing |
Nanoscale
September 2025
College of Physics, Hebei Normal University, Shijiazhuang 050024, China.
MoSe nanosheet/Si heterojunction photodetectors were fabricated by a mechanical exfoliation method, and their electrical and optical properties at different temperatures were investigated. It was found that the MoSe nanosheet/Si heterojunction device exhibited excellent rectification characteristics at room temperature, and the rectification ratio gradually decreased with the decrease of temperature. The temperature-dependent electrical properties of the MoSe/Si heterojunction device were actually caused by the inhomogeneity of the potential barrier.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
September 2025
Department of Chemistry and Biochemistry, The University of Arizona, Tucson, AZ, 85721, USA.
A detailed understanding of the composition and polymerization mechanism of elemental sulfur remains a decades long unresolved question for modern chemistry. However, the dynamic nature of molten sulfur significantly complicates its accurate characterization. To overcome this challenge, we performed the first comprehensive molecular dynamics (MD) simulations using a ReaxFF reactive force field specifically parameterized to capture the complex ring-opening polymerization dynamics of elemental sulfur.
View Article and Find Full Text PDFBiophys J
September 2025
Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee.
The concept of the circular bioeconomy is a carbon neutral, sustainable system with zero waste. One vision for such an economy is based upon lignocellulosic biomass. This lignocellulosic circular bioeconomy requires CO absorption from biomass growth and the efficient deconstruction of recalcitrant biomass into solubilized and fractionated biopolymers which are then used as precursors for the sustainable production of high-quality liquid fuels, chemical bioproducts and bio-based materials.
View Article and Find Full Text PDFChem Rev
September 2025
Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
Achieving precise control of materials synthesis is a cornerstone of modern manufacturing, driving efficiency, functionality, and device innovation. This review examines the roles of transmission electron microscopy (TEM) and neutron scattering (NS) in advancing our understanding of these processes. TEM offers atomic-scale insights into nucleation, growth, and phase transitions, while NS provides an analysis of reaction pathways, phase evolution, and structural transformations over broader length scales.
View Article and Find Full Text PDFNat Commun
September 2025
Institute of Physics, University of Rostock, Albert-Einstein-Str. 23, 18059, Rostock, Germany.
The concept of parity-time symmetry has firmly established non-Hermiticity as a versatile degree of freedom on a variety of physical platforms. In general, the non-Hermitian dynamics of open systems are perceived to be inextricably linked to complex-valued potentials facilitating the local attenuation and coherent amplification in wave mechanics. Along these lines, time reversal symmetry is associated with a complex conjugation of the potential landscape, in essence swapping gain and loss.
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