Isomerism in secondary bonded complexes: do structural rules apply?

Autor: M. Esmail Alikhani, Bernard Silvi

Publikováno v: International Journal of Quantum Chemistry
International Journal of Quantum Chemistry, Wiley, In press, ⟨10.1002/qua.26670⟩

International audience; The growing importance of secondary bonded complexes in modern coordination chemistry has given rise to an abundant literature in both experimental and theoretical coordination chemistry. We recently proposed an unified chemic

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ed802b4aa09916f7cf77655daaa5c44a
https://hal.archives-ouvertes.fr/hal-03248403/file/Silvi_Alikhani_for_Istvan_Hal_.pdf

Nine Question on Energy Decomposition Analysis

Autor: David L. Cooper, Ramon Carbó-Dorca, Vincent Tognetti, Jerzy Cioslowski, Julien Pilmé, Bernard Silvi, Laurent Joubert, Henry Chermette, W. H. Eugen Schwarz, Ángel Martín Pendás, Shant Shahbazian, Yirong Mo, Eloy Ramos-Cordoba, Julia Contreras-García, Eduard Matito, Carlo Gatti, Paul L. A. Popelier, Pedro Salvador, Emilie-Laure Zins, Farnaz Heidar-Zadeh, Paul W. Ayers, Krzysztof Szalewicz, Alston J. Misquitta, Roberto A. Boto, Martin Rahm, Gernot Frenking, István Mayer, Miquel Solà, Juan Andrés, Frank Weinhold

Publikováno v: Andrés, Juan Ayers, Paul W. Boto, Roberto A. Carbó-Dorca, Ramon Chermette, Henry Cioslowski, Jerzy Contreras-García, Julia Cooper, David L. Frenking, Gernot Gatti, Carlo Heidar-Zadeh, Farnaz Joubert, Laurent Martin Pendas, Ángel Matito i Gras, Eduard Mayer, István Misquitta, Alston J. Mo, Yirong Pilmé, Julien Popelier, Paul L.A. Rahm, Martin Ramos Cordoba, Eloy. Salvador Sedano, Pedro Schwarz, W.H. Eugen Shahbazian, Shant Silvi, Bernard Solà i Puig, Miquel Szalewicz, Krzysztof Tognetti, Vincent Weinhold, Frank Zins, Émilie-Laure 2019 Nine Question on Energy Decomposition Analysis Journal of Computational Chemistry 40 26 2248 2283
© Journal of Computational Chemistry, 2019, vol. 40, núm. 26, p. 2248-2283
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname
Journal of Computational Chemistry
Journal of Computational Chemistry, Wiley, 2019, 40 (26), pp.2248-2283. ⟨10.1002/jcc.26003⟩
Scopus
RUO: Repositorio Institucional de la Universidad de Oviedo
Universidad de Oviedo (UNIOVI)
Journal of computational chemistry 40 (2019): 2248–2283. doi:10.1002/jcc.26003
info:cnr-pdr/source/autori:Andres, Juan; Ayers, Paul W.; Boto, Roberto A.; Carbo-Dorca, Ramon; Chermette, Henry; Cioslowski, Jerzy; Contreras-Garcia, Julia; Cooper, David L.; Frenking, Gernot; Gatti, Carlo; Heidar-Zadeh, Farnaz; Joubert, Laurent; Martin Pendas, Angel; Matito, Eduard; Mayer, Istvan; Misquitta, Alston J.; Mo, Yirong; Pilme, Julien; Popelier, Paul L. A.; Rahm, Martin; RamosCordoba, Eloy; Salvador, Pedro; Schwarz, W. H. Eugen; Shahbazian, Shant; Silvi, Bernard; Sola, Miquel; Szalewicz, Krzysztof; Tognetti, Vincent; Weinhold, Frank; Zins, Emilie-Laure/titolo:Nine questions on energy decomposition analysis/doi:10.1002%2Fjcc.26003/rivista:Journal of computational chemistry/anno:2019/pagina_da:2248/pagina_a:2283/intervallo_pagine:2248–2283/volume:40
Popelier, P & et al. 2019, ' Nine Question on Energy Decomposition Analysis ', Journal of Computational Chemistry . https://doi.org/10.1002/jcc.26003
Repositori Universitat Jaume I
Universitat Jaume I
RUO. Repositorio Institucional de la Universidad de Oviedo
Universidad de las Islas Baleares

The paper collects the answers of the authors to the following questions: Is the lack of precision in the definition of many chemical concepts one of the reasons for the coexistence of many partition schemes? Does the adoption of a given partition sc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2dc2a17e00935f8f11c484ea6a755259
https://hdl.handle.net/2072/372180

Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation

Autor: Bernard Silvi, Juan Andrés, Slawomir Berski

Publikováno v: Repositori Universitat Jaume I
Universitat Jaume I

Probing the electron density transfers during a chemical reaction can provide important insights, making possible to understand and control chemical reactions. This aim has required extensions of the relationships between the traditional chemical con

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ccda10dec7cc52dbef97ad5bc1cc95c9
https://doi.org/10.1039/c5cc09816e

THEORETICAL STUDY OF CHLORINATION REACTION OF NITROBENZENE FROM DFT CALCULATIONS

Autor: Martin Signé, Bernard Silvi, François Volatron, Ibrahim Ndassa Mbouombouo, Gouet Bebga

Publikováno v: JOURNAL OF ADVANCES IN CHEMISTRY. 11:3784-3793

The geometric parameters of stationary points on the potential surface energy of the chlorination reaction of nitrobenzene in the presence of Aluminium chloride as catalyst were investigated theoretically by hybrid DFT (Density Functional Theory) cal

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::04300fab251ac103c79b62e3cef620ca
https://doi.org/10.24297/jac.v11i9.2690

About Lewis’s heritage: chemical interpretations and quantum chemistry

Autor: Bernard Silvi

Publikováno v: Theoretical Chemistry Accounts: Theory, Computation, and Modeling
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2017, 136 (9), pp.106. ⟨10.1007/s00214-017-2146-3⟩
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2017, 136 (9), pp.106. ⟨10.1007/s00214-017-2146-3⟩

International audience; Some of the opinions I have on the description of the structure of the matter in chemistry.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dc0ce75987c1fb996e9d02f292affdf8
https://doi.org/10.1007/s00214-017-2146-3