Category Ranking
98%
Total Visits
921
Avg Visit Duration
2 minutes
Citations
20
Article Abstract
Context: In this study, a small set of 1,3-dipolar cycloaddition reactions that proceed at the same exothermicity is presented. Our main objective was to extend the application of the reaction force constant concept to gain an understanding of the reactivity principles. Inspired by a recent article where we show that the Bell-Evans-Polanyi principle is fulfilled under the condition of an equal degree of (a)synchronicity, here, we demonstrate that the reaction force constant is also a suitable descriptor to quantify the principle of non-perfect synchronization proposed by Bernasconi as a way to understand deviations from the Bell-Evans-Polanyi principle.
Methods: Reaction profiles , , and were performed at the B3LYP/6-31G(d,p) level of theory. The stabilizing interactions were characterized using the energy decomposition analysis combined with the natural orbitals for chemical valence, EDA-NOCV, method. The present work was done using Gaussian 09 and Multiwfn programs.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1007/s00894-024-06151-4 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
SurFF: a foundation model for surface exposure and morphology across intermetallic crystals.
Nat Comput Sci
September 2025
Department of Chemical Engineering, Tsinghua University, Beijing, China.
With approximately 90% of industrial reactions occurring on surfaces, the role of heterogeneous catalysts is paramount. Currently, accurate surface exposure prediction is vital for heterogeneous catalyst design, but it is hindered by the high costs of experimental and computational methods. Here we introduce a foundation force-field-based model for predicting surface exposure and synthesizability (SurFF) across intermetallic crystals, which are essential materials for heterogeneous catalysts.
View Article and Find Full Text PDFExploring the role of heel pad thickness in lower limb biomechanics and plantar pressure during running.
Gait Posture
September 2025
Department of Anatomy and Medical Imaging, University of Auckland, Auckland, New Zealand.
Background: While the plantar fat pad is known for its role in shock absorption and plantar force distribution during weight-bearing activities, its impact on running biomechanics is not well understood.
Research Question: Does plantar fat pad thickness affect lower limb biomechanics and plantar pressure distribution during running in healthy adults?
Methods: This cross-sectional observational study involved fourteen participants (18-50 years) who ran at their preferred speed on a 10-meter walkway while lower limb kinematics and ground reaction forces were recorded using a motion capture system. Plantar pressure and force on the right foot were measured using a pressure platform.
Establishing a chromium/periodate advanced oxidation process for trace organic contaminants removal: The positive effect of Cr(III) complexation.
J Hazard Mater
September 2025
Shandong Key Laboratory of Water Pollution Control and Resource Reuse, Shandong Key Laboratory of Environmental Processes and Health, School of Environmental Science and Engineering, Shandong University, Qingdao 266237, China. Electronic address:
Advanced oxidation processes (AOPs) are among the most effective methods for industrial wastewater treatment, but their applications to remove trace organic contaminants (TrOCs) are hampered by a lack of "selectivity". Here, an AOP was established using Cr(III) to activate periodate (PI) (Cr(III)/PI system) realizing rapid TrOCs removal, in which 2 μM tetracycline hydrochloride was completely degraded within 8 min (with 29 μM Cr(III) and 30 μM PI, pH 8). Mechanism analysis revealed the positive effect of Cr(III) complexation on enhancing both the efficiency and selectivity of TrOCs removal.
View Article and Find Full Text PDFA synthetic nonapeptide, JAL-TA9, inhibits neuronal cytotoxicity caused by Aβ25-35 aggregation with proteolytic activity.
Neurobiol Aging
September 2025
O-Force Co., Ltd., 3454 Irino Kuroshio-cho, Hata-gun, Kochi 789-1931, Japan; Department of Pharmacology, Kochi Medical School, Kochi University, Kohasu, Oko-cho, Nankoku, Kochi 783-8505, Japan. Electronic address:
Due to the growing number of Alzheimer's disease (AD) patients, new drugs are urgently required. A synthetic nonapeptide, JAL-TA9 (YKGSGFRMI), derived from Transducer of ErbB-2.1 (Tob1) protein, cleaves amyloid β (Aβ) 42 with serine protease-like activity.
View Article and Find Full Text PDFTuneable multidirectional mechanical attributes of novel sectionally nonlinearly functionally graded femur and cranial bone implants with triply periodic minimal surfaces.
PLoS One
September 2025
Mechanical and Nuclear Engineering Department, Khalifa University of Science and Technology, Abu Dhabi, United Arab Emirates.
Sectionally nonlinearly functionally graded (SNFG) structures with triply periodic minimal surface (TPMS) are considered ideal for bone implants because they closely replicate the hierarchical, anisotropic, and porous architecture of natural bone. The smooth gradient in material distribution allows for optimal load transfer, reduced stress shielding, and enhanced bone ingrowth, while TPMS provides high mechanical strength-to-weight ratio and interconnected porosity for vascularization and tissue integration. Wherein, The SNFG structure contains sections with thickness that varies nonlinearly along their length in different patterns.
View Article and Find Full Text PDF