The potential energy surface (PES) of a molecule can be decomposed into equipotential hypersurfaces. We show in this article that the hypersurfaces are the wave fronts of a certain hyperbolic partial differential equation, a wave equation. It is connected with the gradient lines, or the steepest descent, or the steepest ascent lines of the PES. The energy seen as a reaction coordinate plays the central role in this treatment.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/ct300654f | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
MR imaging of proton beam-induced oxygen depletion.
Med Phys
January 2025
OncoRay - National Center for Radiation Research in Oncology, Faculty of Medicine and University Hospital Carl Gustav Carus, Technische Universität Dresden, Helmholtz-Zentrum Dresden-Rossendorf, Dresden, Germany.
Background: Previous studies have shown that in-beam magnetic resonance imaging (MRI) can be used to visualize a proton beam during the irradiation of liquid-filled phantoms. The beam energy- and current-dependent local image contrast observed in water was identified to be predominantly caused by beam-induced buoyant convection and associated flow effects. Besides this flow dependency, the MR signal change was found to be characterized by a change in the relaxation time of water, hinting at a radiochemical contribution, which was hypothesized to lie in oxygen depletion-evoked relaxation time lengthening.
View Article and Find Full Text PDFPhysicochemical and Microbiological Quality Assessment of Artisanal and Commercial Recipes of Cucurbita ficifolia Jams with High Sensory Acceptability.
Plant Foods Hum Nutr
January 2025
PRONOA Laboratory, CIITeD- CONICET Jujuy National University, Italo Palanca 10, San, Salvador de Jujuy, 4600, Argentina.
Artisanal cayote jam consumption is widespread in Latin-American countries. This jam is prepared from the pulp of Cucurbita ficifolia Bouché. Here, an artisanal cayote jam recipe and a reduced-calorie artisanal cayote jam recipe were defined through sensory analysis.
View Article and Find Full Text PDFHalf-Covered 'Glitter-Cake' AM@SE Composite: A Novel Electrode Design for High Energy Density All-Solid-State Batteries.
Nanomicro Lett
January 2025
Energy and Environmental Division, Korea Institute of Ceramic Engineering and Technology, Jinju, Gyeongnam, 52851, Republic of Korea.
All-solid-state batteries (ASSBs) are pursued due to their potential for better safety and high energy density. However, the energy density of the cathode for ASSBs does not seem to be satisfactory due to the low utilization of active materials (AMs) at high loading. With small amount of solid electrolyte (SE) powder in the cathode, poor electrochemical performance is often observed due to contact loss and non-homogeneous distribution of AMs and SEs, leading to high tortuosity and limitation of lithium and electron transport pathways.
View Article and Find Full Text PDFEngineering Saccharomyces cerevisiae for growth on xylose using an oxidative pathway.
Appl Microbiol Biotechnol
January 2025
Engineering Biology Research Center, Kobe University, 1-1 Rokkodai, Nada, Kobe, 657-8501, Japan.
The fermentative production of valuable chemicals from lignocellulosic feedstocks has attracted considerable attention. Although Saccharomyces cerevisiae is a promising microbial host, it lacks the ability to efficiently metabolize xylose, a major component of lignocellulosic feedstocks. The xylose oxidative pathway offers advantages such as simplified metabolic regulation and fewer enzymatic steps.
View Article and Find Full Text PDFThe impact of antimony on all-inorganic lead-free perovskites: progress in optical advancement and applications.
Nanoscale
January 2025
Hunan Automotive Engineering Vocational University, Zhuzhou 412001, P. R. China.
The incorporation of Sb ions into all-inorganic halide lead-free perovskites bestows them with remarkable photoluminescence characteristics, including an extensive color tuning range, elevated photoluminescence quantum yield (PLQY), and reversible color transitions, which hold significant promise for applications in light-emitting diodes, anti-counterfeiting encryption technologies, and photodetectors. Sb ions not only create new optical absorption channels but also can be integrated into these materials as activators or sensitizers to modulate the bandgap and band structure. This review focuses on the optical properties of Sb ion-doped lead-free halide perovskites while examining potential energy transfer pathways across various doping systems.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!