Search Results - "Parisel, O."

Molecular Modeling Is Key to Understanding Supramolecular Resorcinarenyl Capsules, Inclusion Complex Formation and Organic Reactions in Nanoconfined Space.

Authors: Steinmetz, Maxime Sémeril, David

Source: Molecules. Jun2025, Vol. 30 Issue 12, p2549. 40p.

Adsorption of atomic hydrogen as driving vector for solid-gas processes on ices.

Authors: Tieppo, N Pauzat, F Parisel, O et al.

Source: Monthly Notices of the Royal Astronomical Society; 1/22/2023, Vol. 518 Issue 3, p3820-3826, 7p

Quantum Chemical Approach to the Adsorption of Chlorpyrifos and Fenitrothion on the Carbon-Doped Boron Nitride Nanotube Decorated with Tetrapeptide.

Authors: Lee, Chien-Lin Chang, Chia Ming

Source: Crystals (2073-4352); Sep2022, Vol. 12 Issue 9, pN.PAG-N.PAG, 12p

Molecular dynamics investigation of interfacial energy and mechanical behavior in braid-reinforced hollow fiber membranes.

Authors: Jafari M Vatani A Mohammadi T et al.

Source: Scientific reports [Sci Rep] 2026 Jul 08; Vol. 16 (1). Date of Electronic Publication: 2026 Jul 08.

Publication Type: Journal Article

Journal Info: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE; PubMed not MEDLINE

Impact of Interactions Between Zn(II) and Selenites in an Aquatic Environment on the Accumulation of Se and Zn in a Fungal Cell.

Authors: Kałucka, Małgorzata Podsadni, Piotr Szczepańska, Agnieszka et al.

Source: Molecules. Jul2025, Vol. 30 Issue 14, p3015. 21p.

The K⁺/Y³⁺ cationic exchange in a C5-symmetric metallamacrocyclic scaffold: DFT examination with QTAIM, ELF, MEP approaches and XRD study of the final alaninehydroximate complex.

Authors: Zhigulin G Zabrodina G Baranov E et al.

Source: Journal of molecular modeling [J Mol Model] 2025 Jun 04; Vol. 31 (7), pp. 180. Date of Electronic Publication: 2025 Jun 04.

Publication Type: Journal Article

Journal Info: Publisher: Springer Country of Publication: Germany NLM ID: 9806569 Publication Model: Electronic Cited Medium: Internet ISSN: 0948-5023 (Electronic) Linking ISSN: 09485023 NLM ISO Abbreviation: J Mol Model Subsets: MEDLINE; PubMed not MEDLINE

Length-Dependent Transition from Extended to Folded Shapes in Short Oligomers of an Azetidine-Based α-Amino Acid: The Critical Role of NH···N H-Bonds.

Authors: Liu, Dayi Bardaud, Jean-Xavier Imani, Zeynab et al.

Source: Molecules. Jul2023, Vol. 28 Issue 13, p5048. 17p.

First Example of Cage P 4 N 4 -Macrocycle Copper Complexes with Intracavity Location of Unusual Cu 2 I Fragments.

Authors: Balueva, Anna S. Nikolaeva, Yulia A. Musina, Elvira I. et al.

Source: Molecules. Jan2023, Vol. 28 Issue 2, p680. 9p.

Competitive coordination between lead and oligoelements with respect to some therapeutic heavy-metal chelators.

Authors: Gourlaouen, C. Parisel, O.

Source: International Journal of Quantum Chemistry. 2008, Vol. 108 Issue 11, p1888-1897. 10p. 6 Diagrams, 5 Charts.

Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding.

Authors: Cisneros, G. A. Tholander, S. Na‐Im Parisel, O. et al.

Source: International Journal of Quantum Chemistry. 2008, Vol. 108 Issue 11, p1905-1912. 8p. 2 Diagrams, 1 Chart, 3 Graphs.

Electronic Structures of Alaninehydroximate 15-Metallacrowns-5 with Lanthanum(III), Cerium(III), and Praseodymium(III) Ions.

Authors: Zhigulin, G. Yu.¹ (AUTHOR) gzhigulin@gmail.com

Source: Journal of Structural Chemistry. Sep2024, Vol. 65 Issue 9, p1757-1773. 17p.

Cu speciation and partitioning among minerals, melts and fluids: Experimental advances and implications for ore formation.

Authors: Qi, Dongmei Li, Nuo Li, Xiaoyan et al.

Source: SCIENCE CHINA Earth Sciences. Apr2025, Vol. 68 Issue 4, p1189-1212. 24p.

Subjects: Earth sciences, Copper, Water-rock interaction, Geochemistry, Chemical speciation, Gold ores, Sulfide ores, Sulfide minerals

The critical role of a conserved lysine residue in periplasmic nitrate reductase catalyzed reactions.

Authors: Giri, Nitai C. Mintmier, Breeanna Radhakrishnan, Manohar et al.

Source: Journal of Biological Inorganic Chemistry (JBIC). Jun2024, Vol. 29 Issue 4, p395-405. 11p.

How to optimize a C&bond;H cleavage with a mononuclear copper–dioxygen adduct?

Authors: De La Lande, A. Gérard, H. Parisel, O.

Source: International Journal of Quantum Chemistry. 2008, Vol. 108 Issue 11, p1898-1904. 7p. 2 Diagrams, 2 Graphs.

The Role of the CuCl Active Complex in the Stereoselectivity of the Salt-Induced Peptide Formation Reaction: Insights from Density Functional Theory Calculations.

Authors: Fox, Allison C. Boettger, Jason D. Berger, Eve L. et al.

Source: Life (2075-1729). Sep2023, Vol. 13 Issue 9, p1796. 15p.

Computational Insights on the Chemical Reactivity of Functionalized and Crosslinked Polyketones to Cu 2+ Ion for Wastewater Treatment.

Authors: Ortega, Daniela E. Cortés-Arriagada, Diego Araya-Hermosilla, Rodrigo

Source: Polymers (20734360). Aug2023, Vol. 15 Issue 15, p3157. 16p.

On the Metal Cooperativity in a Dinuclear Copper–Guanidine Complex for Aliphatic C−H Bond Cleavage by Dioxygen.

Authors: Schön, Florian Biebl, Florian Greb, Lutz et al.

Source: Chemistry - A European Journal. 8/27/2019, Vol. 25 Issue 48, p11257-11268. 12p.

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Density functional theory modeling of critical properties of perovskite oxides for water splitting applications.

Authors: Ghose, Krishna K. Brown, Joshua J. Frankcombe, Terry J. et al.

Source: WIREs: Energy & Environment. Jul/Aug2023, Vol. 12 Issue 4, p1-32. 32p.

Performance of Silicon Carbide Nanomaterials in Separation Process.

Authors: Jahanshahi, Darian Ostadhassan, Mehdi Vessally, Esmail et al.

Source: Separation & Purification Reviews. 2023, Vol. 52 Issue 3, p205-220. 16p.