Category Ranking
98%
Total Visits
921
Avg Visit Duration
2 minutes
Citations
20
Article Abstract
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.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11673133 | PMC |
| http://dx.doi.org/10.1021/acs.jctc.4c00698 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Lineage Switch of Adult B-Cell Acute Lymphoblastic Leukaemia to Acute Myeloid Leukaemia Following B-Cell-Directed Therapy.
Eur J Case Rep Intern Med
August 2025
Division of Hematology and Oncology, UNM Comprehensive Cancer Center, Albuquerque, USA.
Background: Blinatumomab and inotuzumab ozogamicin (InO) are B-cell targeted agents used in the frontline and relapsed/refractory treatment of B-cell acute lymphoblastic leukaemia (B-ALL). Blinatumomab, a bispecific T-cell engager that targets CD19 and CD3, and InO, an antibody-drug conjugate targeting CD22, have both shown efficacy. However, recent reports have noted lineage conversion as a complication when these agents are used individually or sequentially.
View Article and Find Full Text PDFEvaluation of Roxb. extract as a functional alternative to antibiotic growth promoters in broiler chicken nutrition.
Vet World
July 2025
Department of Nutrition and Feed Technology, Faculty of Animal Science, IPB University, Jl. Agatis, Dramaga Bogor, West Java, Indonesia.
Background And Aim: The global ban on antibiotic growth promoters (AGPs) in poultry production has intensified the search for effective phytogenic alternatives. Roxb., commonly known as Javanese turmeric, exhibits antimicrobial and antioxidant properties attributed to its bioactive compounds, including xanthorrhizol and curcumin.
View Article and Find Full Text PDFUltrafast Excited-State Dynamics of the Organic Photoredox Catalyst DDQ.
J Phys Chem Lett
September 2025
School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, U.K.
The electron-deficient oxidant 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) has recently emerged as a promising visible-light photoredox catalyst. However, its excited-state behavior remains poorly understood. Here, we investigate the ultrafast dynamics of photoexcited DDQ in acetonitrile using transient electronic and infrared absorption spectroscopy, supported by quantum chemical calculations.
View Article and Find Full Text PDFCell Toxicity and Autophagy in A549 Cells Treated With Surface-Functionalized Graphene Derivatives.
J Appl Toxicol
September 2025
Department of Internal Medicine, Chung-Ang University College of Medicine, Seoul, South Korea.
Graphene oxide and its derivatives have unique physical and chemical properties with applications in many different fields. However, their biological effects and mechanisms of intracellular toxicity have not been completely clarified. In this study, we investigated the cytotoxic and autophagic activities of graphene oxide and its derivatives in A549 human lung carcinoma cells.
View Article and Find Full Text PDFReassignment of the vibronic structure in the absorption spectrum of carbon cluster anion C6- exhibiting fast radiative cooling.
J Chem Phys
September 2025
Fukui Institute for Fundamental Chemistry, Kyoto University, Takano-nishibiraki-cho 34-4, Sakyo-ku, Kyoto 606-8103, Japan.
Linear carbon cluster anions, such as C6-, have been considered to be promising candidate interstellar molecules. Recent experiments have demonstrated that in a collision-free vacuum environment, C6- exhibits fast radiative cooling from its highly vibrationally excited states through inverse internal conversion (IIC). Since IIC is driven by vibronic coupling, the understanding of vibronic structures of C6- is of theoretical significance.
View Article and Find Full Text PDF