Search Results - "Chelli R"

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Insights into positron annihilation lifetime spectroscopy by molecular dynamics simulations.

Authors: R&acaron;cko, D. Chelli, R. Cardini, G. et al.

Source: European Physical Journal D (EPJ D). Mar2005, Vol. 32 Issue 3, p289-297. 9p.

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Indigo chromophores and pigments: Structure and dynamics.

Authors: Volkov, V.V. Chelli, R. Righini, R. et al.

Source: Dyes & Pigments. Jan2020, Vol. 172, pN.PAG-N.PAG. 1p.

Subjects: Chromophores, Potential energy surfaces, Quantum theory, Density functional theory, Intramolecular proton transfer reactions, Ground state (Quantum mechanics), Pigments

A study on the anisole–water complex by molecular beam–electronic spectroscopy and molecular mechanics calculations.

Authors: Becucci, M. Pietraperzia, G. Pasquini, M. et al.

Source: Journal of Chemical Physics. 3/22/2004, Vol. 120 Issue 12, p5601-5607. 7p. 2 Diagrams, 3 Charts, 4 Graphs.

Ketoprofen Recognition and Sensing by Zn(II) Complexes with Fluorogenic Triamine Receptors.

Authors: Simonini Steiner YT Mummolo L Zartit R et al.

Source: Molecules (Basel, Switzerland) [Molecules] 2025 Nov 26; Vol. 30 (23). Date of Electronic Publication: 2025 Nov 26.

Publication Type: Journal Article

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE; PubMed not MEDLINE

Binding Zinc and Oxo-Vanadium Insulin-Mimetic Complexes to Phosphatase Enzymes: Structure, Electronics and Implications.

Authors: Volkov VV Perry CC Chelli R

Source: Molecules (Basel, Switzerland) [Molecules] 2025 Mar 26; Vol. 30 (7). Date of Electronic Publication: 2025 Mar 26.

Publication Type: Journal Article

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

The role of electronic structure in the hydrogen evolution reaction dynamics as catalyzed by Ru-based complexes.

Authors: Severini A Ferrari C Burello M et al.

Source: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2025 Oct 15; Vol. 27 (40), pp. 21695-21705. Date of Electronic Publication: 2025 Oct 15.

Publication Type: Journal Article

Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE; PubMed not MEDLINE

Cu(Proline)2 Complex: A Model of Bio-Copper Structural Ambivalence.

Authors: Volkov VV Chelli R Perry CC

Source: Molecules (Basel, Switzerland) [Molecules] 2022 Sep 09; Vol. 27 (18). Date of Electronic Publication: 2022 Sep 09.

Publication Type: Journal Article

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

Inorganic anion recognition in aqueous solution by coupling nearby highly hydrophilic and hydrophobic moieties in a macrocyclic receptor.

Authors: Romano GM Savastano M Bazzicalupi C et al.

Source: Dalton transactions (Cambridge, England : 2003) [Dalton Trans] 2023 May 16; Vol. 52 (19), pp. 6457-6472. Date of Electronic Publication: 2023 May 16.

Publication Type: Journal Article

Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101176026 Publication Model: Electronic Cited Medium: Internet ISSN: 1477-9234 (Electronic) Linking ISSN: 14779226 NLM ISO Abbreviation: Dalton Trans Subsets: MEDLINE; PubMed not MEDLINE

Ethanol electro-oxidation reaction on the Pd(111) surface in alkaline media: insights from quantum and molecular mechanics.

Authors: Campeggio J Volkov V Innocenti M et al.

Source: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2022 May 25; Vol. 24 (20), pp. 12569-12579. Date of Electronic Publication: 2022 May 25.

Publication Type: Journal Article

Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE; PubMed not MEDLINE

Computational Investigation of the Selective Cleavage of Diastereotopic Cyclopropane Bonds in 5-Spirocyclopropane Isoxazolidines Rearrangement.

Authors: Briccolani-Bandini L Brandi A Cardini G et al.

Source: The Journal of organic chemistry [J Org Chem] 2019 Jun 07; Vol. 84 (11), pp. 6757-6764. Date of Electronic Publication: 2019 May 10.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 2985193R Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-6904 (Electronic) Linking ISSN: 00223263 NLM ISO Abbreviation: J Org Chem Subsets: PubMed not MEDLINE

Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with Concentration.

Authors: Pagliai M Funghi G Vassetti D et al.

Source: The journal of physical chemistry. B [J Phys Chem B] 2019 May 09; Vol. 123 (18), pp. 4055-4064. Date of Electronic Publication: 2019 Apr 30.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101157530 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5207 (Electronic) Linking ISSN: 15205207 NLM ISO Abbreviation: J Phys Chem B Subsets: MEDLINE; PubMed not MEDLINE

A Photochromic Azobenzene Peptidomimetic of a β-Turn Model Peptide Structure as a Conformational Switch.

Authors: Nuti F Gellini C Larregola M et al.

Source: Frontiers in chemistry [Front Chem] 2019 Mar 29; Vol. 7, pp. 180. Date of Electronic Publication: 2019 Mar 29 (Print Publication: 2019).

Publication Type: Journal Article

Journal Info: Publisher: Frontiers Media S.A Country of Publication: Switzerland NLM ID: 101627988 Publication Model: eCollection Cited Medium: Print ISSN: 2296-2646 (Print) Linking ISSN: 22962646 NLM ISO Abbreviation: Front Chem Subsets: PubMed not MEDLINE

Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic states.

Authors: Giovannelli E Gellini C Pietraperzia G et al.

Source: The Journal of chemical physics [J Chem Phys] 2018 Aug 28; Vol. 149 (8), pp. 084101.

Publication Type: Journal Article

Journal Info: Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: PubMed not MEDLINE

Structural Insights into the Osteopontin-Aptamer Complex by Molecular Dynamics Simulations.

Authors: La Penna G Chelli R

Source: Frontiers in chemistry [Front Chem] 2018 Jan 30; Vol. 6, pp. 2. Date of Electronic Publication: 2018 Jan 30 (Print Publication: 2018).

Publication Type: Journal Article

Journal Info: Publisher: Frontiers Media S.A Country of Publication: Switzerland NLM ID: 101627988 Publication Model: eCollection Cited Medium: Print ISSN: 2296-2646 (Print) Linking ISSN: 22962646 NLM ISO Abbreviation: Front Chem Subsets: PubMed not MEDLINE

Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical Validation.

Authors: Giovannelli E Cioni M Procacci P et al.

Source: Journal of chemical theory and computation [J Chem Theory Comput] 2017 Dec 12; Vol. 13 (12), pp. 5887-5899. Date of Electronic Publication: 2017 Nov 30.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE

Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical Framework.

Authors: Giovannelli E Procacci P Cardini G et al.

Source: Journal of chemical theory and computation [J Chem Theory Comput] 2017 Dec 12; Vol. 13 (12), pp. 5874-5886. Date of Electronic Publication: 2017 Nov 30.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE

Insights on the Realgar Crystal Under Pressure from XP-PCM and Periodic Model Calculations.

Authors: Caratelli C Cammi R Chelli R et al.

Source: The journal of physical chemistry. A [J Phys Chem A] 2017 Nov 22; Vol. 121 (46), pp. 8825-8834. Date of Electronic Publication: 2017 Nov 10.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5215 (Electronic) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: PubMed not MEDLINE

Photochemical Reactivity of 1,6-Methano[10]annulene.

Authors: Moroni L Pagliai M Chelli R et al.

Source: The journal of physical chemistry. A [J Phys Chem A] 2017 Jun 15; Vol. 121 (23), pp. 4412-4421. Date of Electronic Publication: 2017 Jun 02.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5215 (Electronic) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: PubMed not MEDLINE