JN: "Theoretical Chemistry Accounts: Theory, Computation, & Modeling" - OpacWWW

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Title:: Unveiling the mechanism, selectivity, solvent and temperature effects on the [3 + 2] cycloaddition reaction of N-methyl-C-(2-furyl) nitrone with maleimide derivatives from the molecular electron density theory perspective.
Authors:: Mellaoui, Moulay Driss (AUTHOR)
Acharjee, Nivedita (AUTHOR)
Imjjad, Abdallah (AUTHOR)
Koubachi, Jamal (AUTHOR)
El Hammadi, Abdellatif (AUTHOR)
Bourzi, Hassan (AUTHOR)
El Issami, Souad (AUTHOR)
Zejli, Hanane (AUTHOR)
Hochlaf, Majdi (AUTHOR)
Abbiche, Khalid (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Apr2023, Vol. 142 Issue 4, p1-16. 16p.

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Title:: First-principles calculations of SnCo as potential anode materials for high-performance lithium-ion batteries and beyond.
Authors:: Huang, Zhuonan (AUTHOR)
Zhang, Meiguang (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Apr2023, Vol. 142 Issue 4, p1-12. 12p.

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Title:: Structure and stability of a new set of noble gas insertion compounds, XNgOPO(OH)2 (X = F, Cl, Br; Ng = Kr, Xe, Rn): an in silico investigation.
Authors:: Pal, Ranita (AUTHOR)
Jana, Gourhari (AUTHOR)
Chattaraj, Pratim Kumar (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Apr2023, Vol. 142 Issue 4, p1-11. 11p.

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Title:: Electrophilicity-based charge transfer for developing aquatic-quantitative structure toxicity relationships (Aqua-QSTR).
Authors:: Arif, Zeeshan (AUTHOR)
Singh, Prakrity (AUTHOR)
Parthasarathi, Ramakrishnan (AUTHOR)
Padmanabhan, Jaganathan (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Apr2023, Vol. 142 Issue 4, p1-12. 12p.

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Title:: First-principles calculations on the micro-solvation of 3d-transition metal ions: solvation versus splitting water.
Authors:: Bhargav Kumar, Y. (AUTHOR)
Kumar, Nandan (AUTHOR)
Narahari Sastry, G. (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Apr2023, Vol. 142 Issue 4, p1-17. 17p.

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Title:: The study of the PES and the reaction mechanism between ketene and Lithium Carbenoids and the formation of cyclopropanone.
Authors:: Villablanca, Daniel (AUTHOR)
Gazzari, Sasha (AUTHOR)
Herrera, Bárbara (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Apr2023, Vol. 142 Issue 4, p1-10. 10p.

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Title:: Theoretical investigation of some transition metal sulfides nanomaterials: CDFT approach.
Authors:: Ranjan, Prabhat (AUTHOR)
Solanki, Bobby (AUTHOR)
Chakraborty, Tanmoy (AUTHOR)
Carbó-Dorca, Ramon (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Apr2023, Vol. 142 Issue 4, p1-16. 16p.

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Title:: Insights into the excited state hydrogen bond and proton transfer behaviors associated with solvent polarity for NHBQ fluorophore: a theoretical study.
Authors:: Dong, Hao (AUTHOR)
Jin, Bing (AUTHOR)
Fan, Liming (AUTHOR)
Zhao, Jinfeng (AUTHOR)
Li, Xiaoxiao (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Apr2023, Vol. 142 Issue 4, p1-8. 8p.

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Title:: Density functional study on electrochemical reduction of carbon dioxide to C1 products using zinc oxide catalyst.
Authors:: Sonam (AUTHOR)
Garg, Shivangi (AUTHOR)
Goel, Neetu (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Mar2023, Vol. 142 Issue 3, p1-7. 7p.

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Title:: Antioxidant activity of Hibiscetin and Hibiscitrin: insight from DFT, NCI, and QTAIM.
Authors:: Ragi, C. (AUTHOR)
Muraleedharan, K. (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Mar2023, Vol. 142 Issue 3, p1-16. 16p.

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Title:: Reconsideration of chemical indices in conceptual density functional theory.
Authors:: Tsuneda, Takao (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Mar2023, Vol. 142 Issue 3, p1-9. 9p.

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Title:: An exotic 3-center/4-electron carbon–carbon pi long-bond: Is it tangible?
Authors:: Singh, Narinder (AUTHOR)
Vikas (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Mar2023, Vol. 142 Issue 3, p1-15. 15p.

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Title:: Dramatic effect of the nature of R on the intrinsic acidity and basicity of potential astrochemical R–C≡COH and R–C≡CSH compounds.
Authors:: Mó, Otilia (AUTHOR)
Alkorta, Ibon (AUTHOR)
Guillemin, Jean-Claude (AUTHOR)
Yáñez, Manuel (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Mar2023, Vol. 142 Issue 3, p1-10. 10p.

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Title:: DFT calculations predict that inverted geometries at carbon can be stabilized within multi-component co-crystals.
Authors:: Mandal, Sucharita (AUTHOR)
Datta, Ayan (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Mar2023, Vol. 142 Issue 3, p1-6. 6p.

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Title:: Probing solvation electrostatics at the air–water interface.
Authors:: Martins-Costa, Marilia T. C. (AUTHOR)
Ruiz-López, Manuel F. (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Mar2023, Vol. 142 Issue 3, p1-7. 7p.

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Title:: First-principle investigation of structures and energy properties of (Pt3Cu)n, n = 10–11 nanoclusters.
Authors:: Galindo-Uribe, Carlos D. (AUTHOR)
Calaminici, Patrizia (AUTHOR)
Solorza-Feria, Omar (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Feb2023, Vol. 142 Issue 2, p1-10. 10p.

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Title:: A catastrophe theory-based model for optimal control of chemical reactions by means of oriented electric fields.
Authors:: Bofill, Josep Maria (AUTHOR)
Quapp, Wolfgang (AUTHOR)
Albareda, Guillem (AUTHOR)
Moreira, Ibério de P. R. (AUTHOR)
Ribas-Ariño, Jordi (AUTHOR)
Severi, Marco (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Feb2023, Vol. 142 Issue 2, p1-14. 14p.

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Title:: Hydrogen adsorption on methyl-functionalized IRMOF-1 and IRMOF-18 by molecular simulation.
Authors:: Kamal Kandezi, Maryam (AUTHOR)
Sokhanvaran, Vahid (AUTHOR)
Ahadi, Zohreh (AUTHOR)
Arshadi, Nematollah (AUTHOR)
Haghighi, Behzad (AUTHOR)
Ghandi, Khashayar (AUTHOR)
Shadman Lakmehsari, Muhammad (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Feb2023, Vol. 142 Issue 2, p1-15. 15p.

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Title:: (ZnO)42 nanocluster: a novel visibly active magic quantum dot under first principle investigation.
Authors:: Mehta, Bijal R. (AUTHOR)
Shah, Esha V. (AUTHOR)
Mondal Roy, Sutapa (AUTHOR)
Roy, Debesh R. (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Feb2023, Vol. 142 Issue 2, p1-9. 9p.

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Title:: Dominant changes in centre Fe atom of decamethyl-ferrocene from ferrocene in methylation.
Authors:: Wang, Feng (AUTHOR)
Chantler, Christopher T. (AUTHOR); Show more
Source:: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Feb2023, Vol. 142 Issue 2, p1-13. 13p.

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