Quantum Effects Explain the Twist Angle in the Helical Structure of DNA
Jerbi, Jihène, Fink, Reinhold F., Peña‐García, Jorge, Arias‐Olivares, David, Contreras‐García, Julia, Cerón‐Carrasco, José P.
Published in Chemphyschem (01.10.2024)
Published in Chemphyschem (01.10.2024)
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In Silico Analysis of the Aromaticity of Some Carbo-Metallabenzenes and Carbo-Dimetallabenzenes (Carbo-mers Proposed from Metallabenzenes)
Arias-Olivares, David, Becerra-Buitrago, Andrés, García-Sánchez, Luis Carlos, Moreno, Diego V., Islas, Rafael
Published in ACS omega (05.03.2024)
Published in ACS omega (05.03.2024)
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Metallaborazines: To Be or Not To Be Delocalized
Islas, Rafael, Arias-Olivares, David, Becerra-Buitrago, Andrés, García-Sánchez, Luis Carlos, Méndez-Ayón, Lya Neftaly, Zuniga-Gutierrez, Bernardo
Published in ACS omega (03.08.2021)
Published in ACS omega (03.08.2021)
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Guest-dependent spin transitions in Hofmann-like Fe II SCO metal–organic frameworks: hints from quantum chemistry calculations
Arias-Olivares, David, de Armas, Rocío Sánchez, Calzado, Carmen J.
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (26.09.2024)
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (26.09.2024)
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Analysis of the electronic delocalization in some isoelectronic analogues of B12 doped with beryllium and/or carbon
Islas, Rafael, Inostroza, Diego, Arias-Olivares, David, Zúñiga-Gutiérrez, Bernardo, Poater, Jordi, Solà, Miquel
Published in Physical chemistry chemical physics : PCCP (01.01.2020)
Published in Physical chemistry chemical physics : PCCP (01.01.2020)
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Analysis of the electronic delocalization in some isoelectronic analogues of B doped with beryllium and/or carbon
Islas, Rafael, Inostroza, Diego, Arias-Olivares, David, Zúñiga-Gutiérrez, Bernardo, Poater, Jordi, Solà, Miquel
Published in Physical chemistry chemical physics : PCCP (04.06.2020)
Published in Physical chemistry chemical physics : PCCP (04.06.2020)
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Analysis of the electronic delocalization in some isoelectronic analogues of B 12 doped with beryllium and/or carbon
Islas, Rafael, Inostroza, Diego, Arias-Olivares, David, Zúñiga-Gutiérrez, Bernardo, Poater, Jordi, Solà, Miquel
Published in Physical chemistry chemical physics : PCCP (04.06.2020)
Published in Physical chemistry chemical physics : PCCP (04.06.2020)
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Effects of the acceptor unit in dyes with acceptor-bridge-donor architecture on the electron photo-injection mechanism and aggregation in DSSCs
Zarate, Ximena, Claveria-Cadiz, Francisca, Arias-Olivares, David, Rodriguez-Serrano, Angela, Inostroza, Natalia, Schott, Eduardo
Published in Physical chemistry chemical physics : PCCP (01.01.2016)
Published in Physical chemistry chemical physics : PCCP (01.01.2016)
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NCI-ELMO: towards a more quantitative description of non-covalent interactions in macromolecules
Wieduwilt, Erna Katharina, Laplaza, Rubén, Macetti, Giovanni, Arias-Olivares, David, Peccati, Francesca, Contreras-García, Julia, Genoni, Alessandro
Published in Acta crystallographica. Section A, Foundations and advances (14.08.2021)
Published in Acta crystallographica. Section A, Foundations and advances (14.08.2021)
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Guest-dependent spin transitions in Hofmann-like FeII SCO metal–organic frameworks: hints from quantum chemistry calculations
Arias-Olivares, David, Rocío Sánchez de Armas, Calzado, Carmen J
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (26.09.2024)
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (26.09.2024)
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Synthesis, characterization, in-vitro biological evaluation and theoretical studies of 1,2,3-triazoles derived from triclosan as difenoconazole analogues
Suárez-García, Juana, Cano-Herrera, Ma.-Angeles, María-Gaviria, Angela, Osorio-Echeverri, Víctor Manuel, Mendieta-Zerón, Hugo, Arias-Olivares, David, Benavides-Melo, Julie, García-Sánchez, Luis Carlos, García-Ortíz, Josue, Becerra-Buitrago, Andrés, Valero-Rojas, Jessica, Rodríguez-González, Mateo, García-Eleno, Marco Antonio, Cuevas-Yañez, Erick
Published in Journal of molecular structure (15.05.2023)
Published in Journal of molecular structure (15.05.2023)
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Effects of the acceptor unit in dyes with acceptor-bridge-donor architecture on the electron photo-injection mechanism and aggregation in DSSCsElectronic supplementary information (ESI) available: Dipole moment vectors, energy level diagrams and vertical spectra of all dyes and dye-(TiO2)15 systems using the TD-B3YP, BHandHLYP and CAM-B3LYP functionals with their corresponding EDDMs. Structures obtained from the minimized dimer dyes and from the MD simulations, dimer interaction energies and RMS
Zarate, Ximena, Claveria-Cadiz, Francisca, Arias-Olivares, David, Rodriguez-Serrano, Angela, Inostroza, Natalia, Schott, Eduardo
Year of Publication 31.08.2016
Year of Publication 31.08.2016
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