Výsledky vyhledávání - "L. J. Bartolotti"

Characterization of the Weak SS Bonds in the OSSSO and O2SSSO2 Molecules

Autor: D. B. Chesnut, L. J. Bartolotti, Richard D. Harcourt

Publikováno v: The Journal of Physical Chemistry A. 113:8677-8682

The weak S1-S3 bonds in the OSSSO trans-disulfoxide and the corresponding sulfone, O(2)SSSO(2), are readdressed at the B3LYP/6-31+G(d) level using both the atoms-in-molecules (AIM) and the electron localization function (ELF) approaches. The S1-S3 bo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20078f627c263f334b4ffe92b2f9b0f8
https://doi.org/10.1021/jp903098f

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Akademický článek

Evidence for the O-H⋅⋅⋅O=C Resonance-Assisted Hydrogen Bond in Tropolones and Quantification of its σ- and π-Components Using Molecular Tailoring Approach.

Autor: Afonin AV; A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of Russian Academy of Sciences, 1 Favorsky St., Irkutsk, 664033, Russian Federation., Rusinska-Roszak D; Institute of Chemical Technology and Engineering, Poznan University of Technology, ul. Berdychowo 4, Poznan, 60-965, Poland.

Publikováno v: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2024 Dec 02; Vol. 25 (23), pp. e202400698. Date of Electronic Publication: 2024 Oct 22.

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Akademický článek

The Effect of Electric Fields on Oxidization Processes at the Air-Water Interface.

Autor: Martins-Costa MTC; Laboratoire de Physique et Chimie Théoriques, UMR CNRS 7019, University of Lorraine, CNRS, BP 70239, 54506, Vandoeuvre-les-Nancy, France., Ruiz-López MF; Laboratoire de Physique et Chimie Théoriques, UMR CNRS 7019, University of Lorraine, CNRS, BP 70239, 54506, Vandoeuvre-les-Nancy, France.

Publikováno v: Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2024 Nov 27, pp. e202418593. Date of Electronic Publication: 2024 Nov 27.

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Investigation of the correlation between the energy of the highest occupied molecular orbital (HOMO) and the logarithm of the OH rate constant of hydrofluorocarbons and hydrofluoroethers

Autor: Edward O. Edney, L. J. Bartolotti

Publikováno v: International Journal of Chemical Kinetics. 26:913-920

A regression based model was developed to determine whether highest occupied molecular orbital (HOMO) energies, calculated using Kohn-Sham orbital density functional theory (DFT), could be used to estimate the OH rate constants of hydrofluorocarbons

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6d8c981346904bb84540096d0be9571e
https://doi.org/10.1002/kin.550260905

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Akademický článek

Natural Products from Herbal Medicine Self‐Assemble into Advanced Bioactive Materials.

Autor: Guo, Xiaohang¹ (AUTHOR), Luo, Weikang^2,3,4 (AUTHOR), Wu, Lingyu⁵ (AUTHOR), Zhang, Lianglin^2,3,4 (AUTHOR), Chen, Yuxuan⁶ (AUTHOR), Li, Teng^2,3,4 (AUTHOR), Li, Haigang⁷ (AUTHOR), Zhang, Wei⁸ (AUTHOR), Liu, Yawei¹ (AUTHOR), Zheng, Jun^2,3,4 (AUTHOR) zhengjun@csu.edu.cn, Wang, Yang^2,3,4 (AUTHOR) wangyang_xy87@csu.edu.cn

Publikováno v: Advanced Science. 9/18/2024, Vol. 11 Issue 35, p1-34. 34p.

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ChemInform Abstract: Characterization of the Weak SS Bonds in the OSSSO and O2SSSO2Molecules

Autor: Richard D. Harcourt, D. B. Chestnut, L. J. Bartolotti

Publikováno v: ChemInform. 40

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f2f1ba047584d0e8130cd8bc3e7d78e3
https://doi.org/10.1002/chin.200939001

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Akademický článek

Does the radical GPRI strongly depend on the population scheme? A comparative study to predict radical attack on unsaturated molecules with the radical general-purpose reactivity indicator.

Autor: Barrera Y; Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, Mexico City, Mexico., Anderson JSM; Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, Mexico City, Mexico.

Publikováno v: Journal of computational chemistry [J Comput Chem] 2024 May 30; Vol. 45 (14), pp. 1152-1159. Date of Electronic Publication: 2024 Feb 01.

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Hydrogen bond energy estimation (H-BEE) in large molecular clusters: A Python program for quantum chemical investigations.

Autor: Ahirwar MB; Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya (A Central University), Sagar, India., Khire SS; RIKEN Center for Computational Science, Kobe, Japan., Gadre SR; Department of Scientific Computing, Modelling & Simulation, Savitribai Phule Pune University, Pune, India.; Department of Chemistry, Savitribai Phule Pune University, Pune, India., Deshmukh MM; Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya (A Central University), Sagar, India.

Publikováno v: Journal of computational chemistry [J Comput Chem] 2024 Feb 15; Vol. 45 (5), pp. 274-283. Date of Electronic Publication: 2023 Oct 04.

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