Category Ranking
98%
Total Visits
921
Avg Visit Duration
2 minutes
Citations
20
Article Abstract
A user-friendly graphical interface software named MView has been developed for molecular data processing. Featuring an intuitive graphical user interface design, MView enables analysis and visualization of quantum chemistry results, including molecular dimensions, thermochemical parameters, vibrational spectra (infrared/Raman), UV-Vis spectra, and automated generation of scan task input files. The software simplifies the workflow by directly analyzing output from mainstream computational packages (Gaussian, ORCA, DMol3, CP2K, xtb, etc.) and provides interfaces for visualization tools (Jmol, Avogadro, GaussView, VESTA, etc.) to facilitate one-click visualization of molecular structures.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/5.0250561 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Atomic-Scale Mechanistic Insights into the Ring-Opening Polymerization of Elemental Sulfur.
Angew Chem Int Ed Engl
September 2025
Department of Chemistry and Biochemistry, The University of Arizona, Tucson, AZ, 85721, USA.
A detailed understanding of the composition and polymerization mechanism of elemental sulfur remains a decades long unresolved question for modern chemistry. However, the dynamic nature of molten sulfur significantly complicates its accurate characterization. To overcome this challenge, we performed the first comprehensive molecular dynamics (MD) simulations using a ReaxFF reactive force field specifically parameterized to capture the complex ring-opening polymerization dynamics of elemental sulfur.
View Article and Find Full Text PDFMechanistic and Kinetic Insights into Nitrogen Chemistry: NH-Mediated H-Abstraction and HCN Addition Pathways in NH/Ethanol Combustion.
J Phys Chem A
September 2025
National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230026, China.
To elucidate possible mechanisms of nitrogen chemistry between ammonia (NH) and ethanol, the potential pathways of ethanol radicals (Wa, Wb, and Wc) following H-abstraction by NH radicals were primarily investigated including HCN addition, H-transfer, and dissociation reactions by quantum chemical calculations. The rate constants were solved in the master equation based on RRKM and TST theory and fitted to the Arrhenius equation. The results demonstrate that H-abstraction from CHOH by NH at the b-site is the most competitive, facilitating subsequent HCN addition.
View Article and Find Full Text PDFOxidatively Induced Reductive N Binding: A Dinickel-Bridging Bent N Radical Anion and Its Redox-Triggered N Release.
J Am Chem Soc
September 2025
University of Göttingen, Institute of Inorganic Chemistry, Tammannstraße 4, D-37077 Göttingen, Germany.
Nitrogenase accumulates reducing equivalents in hydrides and couples H elimination to the reductive binding of N at a di-iron edge of its FeMo cofactor (FeMoco). Here, we describe that oxidation of a pyrazolato-based dinickel(II) dihydride complex K[L(Ni-H)] (), either electrochemically or chemically using H or ferrocenium, triggers H elimination and binding of N in a constrained and extremely bent bridging mode in [LNi(μ-N)] (). Spectroscopic and computational evidence indicate that the electronic structure of is best described as Ni-(N)-Ni, with a rare 1e reduced and significantly activated N substrate ( = 1894 cm).
View Article and Find Full Text PDFPhenylamine-1,2-Dioxetanes: Promising Class of Chemiluminescent Luminophores for Aqueous Sensing and Bacterial Detection.
Angew Chem Int Ed Engl
September 2025
School of Chemistry, Faculty of Exact Sciences, Tel-Aviv University, Tel Aviv, 69978, Israel.
Chemiluminescence offers distinct advantages for bioimaging and sensing, notably by eliminating the need for external light excitation and minimizing background interference. While the original phenoxy-1,2-dioxetanes have served as the cornerstone of chemiluminescent probe design, their efficiency is significantly compromised in aqueous environments. In this study, we report the development and evaluation of phenylamine-substituted 1,2-dioxetanes as a new class of luminophores with markedly enhanced performance under physiological conditions.
View Article and Find Full Text PDFSolid-State Quantum Coherence From a High-Spin Donor-Acceptor Conjugated Polymer.
Adv Mater
September 2025
School of Chemistry and Biochemistry, School of Materials Science and Engineering, Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, GA, 30332, USA.
Molecular spin systems that can be chemically tuned, coherently controlled, and readily integrated within devices remain central to the realization of emerging quantum technologies. Organic high-spin materials are prime candidates owing to their similarity in electronic structure to leading solid-state defect-based systems, light element composition, and the potential for entanglement and qubit operations mediated through spin-spin exchange. However, the inherent instability of these species precludes their rational design, development, and application.
View Article and Find Full Text PDF