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Yepes, Diana, Jaque, Pablo, Martínez-Araya, Jorge I. (2019) Scrutinizing the substituent effect on Mo-based electrocatalysts for molecular hydrogen release through axial–equatorial decomposition: a DFT study. Physical Chemistry Chemical Physics, 21 (30). 16601-16614 doi:10.1039/c9cp00670b

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Reference TypeJournal (article/letter/editorial)
TitleScrutinizing the substituent effect on Mo-based electrocatalysts for molecular hydrogen release through axial–equatorial decomposition: a DFT study
JournalPhysical Chemistry Chemical Physics
AuthorsYepes, DianaAuthor
Jaque, PabloAuthor
Martínez-Araya, Jorge I.Author
Year2019Volume21
Issue30
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c9cp00670bSearch in ResearchGate
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Mindat Ref. ID4037327Long-form Identifiermindat:1:5:4037327:0
GUID0
Full ReferenceYepes, Diana, Jaque, Pablo, Martínez-Araya, Jorge I. (2019) Scrutinizing the substituent effect on Mo-based electrocatalysts for molecular hydrogen release through axial–equatorial decomposition: a DFT study. Physical Chemistry Chemical Physics, 21 (30). 16601-16614 doi:10.1039/c9cp00670b
Plain TextYepes, Diana, Jaque, Pablo, Martínez-Araya, Jorge I. (2019) Scrutinizing the substituent effect on Mo-based electrocatalysts for molecular hydrogen release through axial–equatorial decomposition: a DFT study. Physical Chemistry Chemical Physics, 21 (30). 16601-16614 doi:10.1039/c9cp00670b
In(2019) Physical Chemistry Chemical Physics Vol. 21 (30) Royal Society of Chemistry (RSC)

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Yepes, Diana, Valenzuela, Joel, Martínez-Araya, Jorge I., Pérez, Patricia, Jaque, Pablo (2019) Effect of the exchange–correlation functional on the synchronicity/nonsynchronicity in bond formation in Diels–Alder reactions: a reaction force constant analysis. Physical Chemistry Chemical Physics, 21 (14). 7412-7428 doi:10.1039/c8cp02284d
Pérez, Patricia, Yepes, Diana, Jaque, Pablo, Chamorro, Eduardo, Domingo, Luis R., Rojas, Rene S., Toro-Labbé, Alejandro (2015) A computational and conceptual DFT study on the mechanism of hydrogen activation by novel frustrated Lewis pairs. Physical Chemistry Chemical Physics, 17 (16). 10715-10725 doi:10.1039/c5cp00306g
Barrales-Martínez, César, Martínez-Araya, Jorge I., Jaque, Pablo (2021) 1,3-Dipolar Cycloadditions by a Unified Perspective Based on Conceptual and Thermodynamics Models of Chemical Reactivity. The Journal of Physical Chemistry A, 125 (3) 801-815 doi:10.1021/acs.jpca.0c10013
Yepes, Diana, Murray, Jane S., Politzer, Peter, Jaque, Pablo (2012) The reaction force constant: an indicator of the synchronicity in double proton transfer reactions. Physical Chemistry Chemical Physics, 14 (31). 11125pp. doi:10.1039/c2cp41064h
Kenouche, Samir, Sandoval-Yañez, Claudia, Martínez-Araya, Jorge I. (2022) The antioxidant capacity of myricetin. A molecular electrostatic potential analysis based on DFT calculations. Chemical Physics Letters, 801. 139708 doi:10.1016/j.cplett.2022.139708
Martínez‐Araya, Jorge I., Morell, Christophe (2021) The density polarization reveals directions of electron displacements due to the substituent effect: Analysis performed on a metal‐organic Mo‐Oxo catalyst. Journal of Computational Chemistry, 42 (16) 1118-1125 doi:10.1002/jcc.26526
Yepes, Diana, Donoso-Tauda, Oscar, Pérez, Patricia, Murray, Jane S., Politzer, Peter, Jaque, Pablo (2013) The reaction force constant as an indicator of synchronicity/nonsynchronicity in [4+2] cycloaddition processes. Physical Chemistry Chemical Physics, 15 (19). 7311pp. doi:10.1039/c3cp44197k
Yepes, Diana, Jaque, Pablo, Fernández, Israel (2018) Hydrogenation of Multiple Bonds by Geminal Aminoborane-Based Frustrated Lewis Pairs. Chemistry - A European Journal, 24 (35). 8833-8840 doi:10.1002/chem.201800864
Yepes, Diana, Murray, Jane S., Pérez, Patricia, Domingo, Luis R., Politzer, Peter, Jaque, Pablo (2014) Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in Diels–Alder reactions. Physical Chemistry Chemical Physics, 16 (14). 6726pp. doi:10.1039/c3cp54766c
Yepes, Diana, Jaque, Pablo, Fernández, Israel (2016) Deeper Insight into the Factors Controlling H2Activation by Geminal Aminoborane-Based Frustrated Lewis Pairs. Chemistry - A European Journal, 22 (52). 18801-18809 doi:10.1002/chem.201603889
Martínez-Araya, Jorge Ignacio, Salgado-Morán, Guillermo, Glossman-Mitnik, Daniel (2013) Computational Nanochemistry Report on the Oxicams—Conceptual DFT Indices and Chemical Reactivity. The Journal of Physical Chemistry B, 117 (21). 6339-6351 doi:10.1021/jp400241q
 
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