Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/physrevb.52.12095 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Structure and metabolic function of spatiotemporal pit mud microbiome.
Environ Microbiome
January 2025
Luzhou Laojiao Co., Ltd., Luzhou, 646000, China.
Background: Pit mud (PM) hosts diverse microbial communities, which serve as a medium to impart flavor and quality to Baijiu and exhibit long-term tolerance to ethanol and acids, resulting in a unique ecosystem. However, the ecology and metabolic functions of PM remain poorly understood, as many taxa in PM represent largely novel lineages. In this study, we used a combination of metagenomic analysis and chemical derivatization LC-MS analysis to provide a comprehensive overview of microbial community structure, metabolic function, phylogeny, horizontal gene transfer, and the relationship with carboxyl compounds in spatiotemporal PM samples.
View Article and Find Full Text PDFGenerative Model for Constructing Reaction Path from Initial to Final States.
J Chem Theory Comput
January 2025
Preferred Networks, Inc., Tokyo 100-0004, Japan.
Mapping the chemical reaction pathways and their corresponding activation barriers is a significant challenge in molecular simulation. Given the inherent complexities of 3D atomic geometries, even generating an initial guess of these paths can be difficult for humans. This paper presents an innovative approach that utilizes neural networks to generate initial guesses for reaction pathways based on the initial state and learning from a database of low-energy transition paths.
View Article and Find Full Text PDFUnexpected XPS Binding Energy Observations Further Highlighted by DFT Calculations of Ruthenocene-Containing [Ir(ppy)(RCOCHCORc)] Complexes: Cytotoxicity and Crystal Structure of [Ir(ppy)(FcCOCHCORc)].
Molecules
November 2024
Department of Chemistry, University of the Free State, Bloemfontein 9300, South Africa.
The series of iridium(III) complexes, [Ir(ppy)(RCOCHCOR')], with R = CH and R' = CH (), Rc (), and Fc (), as well as R = Rc and R' = Rc () or Fc (), and R = R' = Fc (), ppy = 2-phenylpyridinyl, Fc = Fe(η-CH)(η-CH), and Rc = Ru(η-CH)(η-CH), has been investigated by single-crystal X-ray crystallography and X-ray photoelectron spectroscopy (XPS) supplemented by DFT calculations. Here, in the range of 3.74 ≤ Σχ ≤ 4.
View Article and Find Full Text PDFQuantum Information Scrambling in Adiabatically Driven Critical Systems.
Entropy (Basel)
November 2024
Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, 47011 Valladolid, Spain.
Quantum information scrambling refers to the spread of the initially stored information over many degrees of freedom of a quantum many-body system. Information scrambling is intimately linked to the thermalization of isolated quantum many-body systems, and has been typically studied in a sudden quench scenario. Here, we extend the notion of quantum information scrambling to critical quantum many-body systems undergoing an adiabatic evolution.
View Article and Find Full Text PDFToward the improvement of vibronic spectra and non-radiative rate constants using the vertical Hessian method.
J Chem Phys
September 2024
Institute for Theoretical and Computational Chemistry, Faculty of Mathematics and Natural Sciences, Heinrich Heine University Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf, Germany.
For the computation of vibrationally resolved electronic spectra, various approaches can be employed. Adiabatic approaches simulate vibronic transitions using harmonic potentials of the initial and final states, while vertical approaches extrapolate the final state potential from the gradients and Hessian at the Franck-Condon point, avoiding a full exploration of the potential energy surface of the final state. Our implementation of the vertical Hessian (VH) method has been validated with a benchmark set of four small molecules, each presenting unique challenges, such as complex topologies, problematic low-frequency vibrations, or significant geometrical changes upon electronic excitation.
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!