In this work, we present a statistical adiabatic channel model for termolecular reactions, A + B + C → Products. Our approach relies on hyperspherical coordinates, where the adiabatic channels are readily defined in the hyper-radius after averaging the hyperangular degrees of freedom. In this way, we find a general expression for termolecular rate constants. We focus on ion-neutral association reactions to test our approach's accuracy and predictive power, finding a good agreement between theory and experiment, especially in those reactions' temperature dependence.
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http://dx.doi.org/10.1063/5.0230336 | DOI Listing |
Chaos
January 2025
School of Mathematics and Statistics, Jiangsu Normal University, Xuzhou 221116, China.
We demonstrate that fundamental nonlinear localized modes can exist in the Chen-Lee-Liu equation modified by several parity-time (PT) symmetric complex potentials. The explicit formula of analytical solitons is derived from the physically interesting Scarf-II potential, and families of spatial solitons in internal modes are numerically captured under the optical lattice potential. By the spectral analysis of linear stability, we observe that these bright solitons can remain stable across a broad scope of potential parameters, despite the breaking of the corresponding linear PT-symmetric phases.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CCT La Plata-CONICET, Casilla de Correo 16, Sucursal 4, (1900) La Plata, Argentina.
The dependence of the rate constant of the recombination reaction of CCl and NO radicals on temperature and pressure was studied. Quantum-chemical calculations were employed to characterize relevant aspects of the potential energy surface for this process. The limiting rate constants between 300 and 2000 K were analyzed using the unimolecular reactions theory.
View Article and Find Full Text PDFFront Oncol
December 2024
Department of Magnetic Resonance Imaging (MRI), The First People's Hospital of Yunnan Province, The Affiliated Hospital of Kunming University of Science and Technology, Kunming, China.
Purpose: The aim of this study was to evaluate the diagnostic value of dynamic contrast-enhanced magnetic resonance imaging (DCE-MRI) derived kinetic parameters with high spatiotemporal resolution in discriminating malignant from normal prostate tissues.
Methods: Fifty patients with suspicious of malignant diseases in prostate were included in this study. Regions of interest (ROI) were manually delineated by experienced radiologists.
Front Neurosci
December 2024
Department of Paediatrics, University Hospital Brno, Faculty of Medicine, Masaryk University Brno, Brno, Czechia.
Background: The research on possible cerebral involvement in Crohn's disease (CD) has been largely marginalized and failed to capitalize on recent developments in magnetic resonance imaging (MRI).
Objective: This cross-sectional pilot study searches for eventual macrostructural and microstructural brain affection in CD in remission and early after the disease onset.
Methods: 14 paediatric CD patients and 14 healthy controls underwent structural, diffusion weighted imaging and quantitative relaxation metrics acquisition, both conventional free precession and adiabatic rotating frame transverse and longitudinal relaxation time constants as markers of myelination, iron content and cellular loss.
J Chem Theory Comput
December 2024
Istituto Nanoscienze - CNR, via Campi 213/A, 41125 Modena, Italy.
We analyze the internal conversion dynamics within the and excited states of both bare and functionalized porphyrins, which are known to exhibit significantly different time constants experimentally. Through the integration of two complementary approaches, static calculation of per-mode reorganization energies and nonadiabatic molecular dynamics, we achieve a comprehensive understanding of the factors determining the different behavior of the two molecules. We identify the key normal and essential modes responsible for the population transfer between excited states and discuss the efficacy of different statistical and nonstatistical analyses in providing a full physics-based description of the phenomenon.
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