Search Results - "ALKORTA, Ibon" :: K.UTB vyhledávací portál

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Not Only Hydrogen Bonds: Other Noncovalent Interactions

by Alkorta, Ibon, Elguero, José, Frontera, Antonio
Published in Crystals (Basel) (01.03.2020)

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Dual Role of the 1,2,3-Triazolium Ring as a Hydrogen-Bond Donor and Anion-π Receptor in Anion-Recognition Processes

by Zapata, Fabiola, Gonzalez, Lidia, Caballero, Antonio, Alkorta, Ibón, Elguero, Jose, Molina, Pedro
Published in Chemistry : a European journal (26.06.2015)

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The dubious origin of beryllium toxicity

by Elguero, José, Alkorta, Ibon
Published in Structural chemistry (01.04.2023)

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A DFT study of the tautomerism of 1H-benzo[de]cinnolines and their protonated forms

by Elguero, José, Alkorta, Ibon
Published in Theoretical chemistry accounts (01.04.2022)

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A Computational Study of Metallacycles Formed by Pyrazolate Ligands and the Coinage Metals M = Cu(I), Ag(I) and Au(I): (pzM) n for n = 2, 3, 4, 5 and 6. Comparison with Structures Reported in the Cambridge Crystallographic Data Center (CCDC)

by Elguero, José, Alkorta, Ibon
Published in Molecules (Basel, Switzerland) (03.11.2020)

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An Ab Initio Investigation of the Geometries and Binding Strengths of Tetrel-, Pnictogen-, and Chalcogen-Bonded Complexes of CO₂, N₂O, and CS₂ with Simple Lewis Bases: Some Generalizations

by Alkorta, Ibon, Legon, Anthony C
Published in Molecules (Basel, Switzerland) (04.09.2018)

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A theoretical study of the valence tautomerism of 1H-pyrazolium-4-olates (X = O) and related compounds (X = S, Se, NH): relative stabilities, protonation effects, and tautomerization barriers

by Alkorta, Ibon, Elguero, José
Published in Structural chemistry (01.12.2022)

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The SN2 reaction and its relationship with the Walden inversion, the Finkelstein and Menshutkin reactions together with theoretical calculations for the Finkelstein reaction

by Alkorta, Ibon, Elguero, José
Published in Structural chemistry (01.10.2021)

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A theoretical study of dynamic processes observed in trimethylsilyl-1H-pyrazoles: prototropy and silylotropy

by Claramunt, Rosa M., Elguero, José, Alkorta, Ibon
Published in Theoretical chemistry accounts (01.12.2022)

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Nucleophilicities of Lewis Bases B and Electrophilicities of Lewis Acids A Determined from the Dissociation Energies of Complexes B⋯A Involving Hydrogen Bonds, Tetrel Bonds, Pnictogen Bonds, Chalcogen Bonds and Halogen Bonds

by Alkorta, Ibon, Legon, Anthony C
Published in Molecules (Basel, Switzerland) (23.10.2017)

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Theoretical study of the formation of pyrazole and indazole carbamic acids

by Ferrer, Maxime, Alkorta, Ibon, Elguero, Jose
Published in Structural chemistry (01.04.2024)

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Definition of the hydrogen bond (IUPAC Recommendations 2011)

by Arunan, Elangannan, Desiraju, Gautam R., Klein, Roger A., Sadlej, Joanna, Scheiner, Steve, Alkorta, Ibon, Clary, David C., Crabtree, Robert H., Dannenberg, Joseph J., Hobza, Pavel, Kjaergaard, Henrik G., Legon, Anthony C., Mennucci, Benedetta, Nesbitt, David J.
Published in Pure and applied chemistry (08.07.2011)

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Reactivity of a model of B3P3-doped nanographene with up to three CO2 molecules

by Ferrer, Maxime, Alkorta, Ibon, Elguero, Jose, Oliva-Enrich, Josep M
Published in Scientific reports (10.02.2023)

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Defining the hydrogen bond: An account (IUPAC Technical Report)

by Arunan, Elangannan, Desiraju, Gautam R., Klein, Roger A., Sadlej, Joanna, Scheiner, Steve, Alkorta, Ibon, Clary, David C., Crabtree, Robert H., Dannenberg, Joseph J., Hobza, Pavel, Kjaergaard, Henrik G., Legon, Anthony C., Mennucci, Benedetta, Nesbitt, David J.
Published in Pure and applied chemistry (08.07.2011)

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Understanding the coupling of non-metallic heteroatoms to CO2 from a Conceptual DFT perspective

by Ferrer, Maxime, Elguero, José, Alkorta, Ibon, Azofra, Luis Miguel
Published in Journal of molecular modeling (2024)

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Theoretical studies of perimidine and its derivatives: structures, energies, and spectra

by Alkorta, Ibon, Elguero, José
Published in Structural chemistry (01.02.2020)

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An interacting quantum atom study of model SN2 reactions (X–···CH3X, X = F, Cl, Br, and I)

by Alkorta, Ibon, Thacker, Joseph C. R., Popelier, Paul L. A.
Published in Journal of computational chemistry (15.04.2018)

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Dramatic effect of the nature of R on the intrinsic acidity and basicity of potential astrochemical R–C≡COH and R–C≡CSH compounds

by Mó, Otilia, Alkorta, Ibon, Guillemin, Jean-Claude, Yáñez, Manuel
Published in Theoretical chemistry accounts (01.03.2023)

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Complexes of CO₂ with the Azoles: Tetrel Bonds, Hydrogen Bonds and Other Secondary Interactions

by Del Bene, Janet E, Elguero, José, Alkorta, Ibon
Published in Molecules (Basel, Switzerland) (14.04.2018)

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Rotational Behavior of N‑(5-Substituted-pyrimidin-2-yl)anilines: Relayed Electronic Effect in Two N–Ar Bond Rotations

by Homma, Daiki, Taketani, Shuhei, Shirai, Takeshi, Caytan, Elsa, Roussel, Christian, Elguero, José, Alkorta, Ibon, Kitagawa, Osamu
Published in Journal of organic chemistry (17.06.2022)

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