| Year |
Citation |
Score |
| 2024 |
Benítez FJ, Gutiérrez-Oliva S, Herrera B, Toro-Labbé A. Basis Electronic Activity of Molecular Systems. A Theory of Bond Reactivity. The Journal of Physical Chemistry. A. PMID 38437616 DOI: 10.1021/acs.jpca.4c00359 |
0.616 |
|
| 2020 |
Arslancan S, Herrera B, Lamsabhi AM. On the nature of the interaction of copper hydride and halide with substituted ethylene and acetylene. Journal of Molecular Modeling. 26: 61. PMID 32088811 DOI: 10.1007/S00894-020-4320-0 |
0.348 |
|
| 2019 |
Durán R, Misad A, Toro-Labbé A, Herrera B. Theoretical Study of the Mechanism of Catalytic Enanteoselective N-H and O-H Insertion Reactions. The Journal of Physical Chemistry. A. PMID 31809051 DOI: 10.1021/Acs.Jpca.9B07274 |
0.79 |
|
| 2019 |
Smajlagic I, Guest M, Durán R, Herrera B, Dudding T. Mechanistic Insight Towards Understanding the Role of Charge in Thiourea Organocatalysis. The Journal of Organic Chemistry. PMID 31790584 DOI: 10.1021/Acs.Joc.9B02682 |
0.739 |
|
| 2019 |
Villablanca D, Durán R, Lamsabhi AM, Herrera B. Reaction Mechanism of Li and Mg Carbenoid Cyclopropanations: Metal-π and σ Interactions. Acs Omega. 4: 19452-19461. PMID 31763569 DOI: 10.1021/acsomega.9b02905 |
0.798 |
|
| 2019 |
Durán R, Núñez-Navarro N, Zacconi FC, Herrera B. Theoretical study of C-arylations with aryl halides to determine the reaction mechanism, the effect of substituents and heteroatoms. Physical Chemistry Chemical Physics : Pccp. PMID 31062769 DOI: 10.1039/C8Cp07752E |
0.784 |
|
| 2018 |
Gutiérrez-Oliva S, Herrera B, Toro-Labbé A. An extension of the Marcus equation: the Marcus potential energy function. Journal of Molecular Modeling. 24: 104. PMID 29572692 DOI: 10.1007/S00894-018-3633-8 |
0.668 |
|
| 2018 |
Matute RA, Pérez P, Chamorro E, Villegas-Escobar N, Cortés-Arriagada D, Herrera B, Gutiérrez-Oliva S, Toro-Labbé PA. The Reaction Electronic Flux Perspective on the Mechanism of the Zimmerman Di-π-Methane Rearrangement. The Journal of Organic Chemistry. PMID 29486121 DOI: 10.1021/Acs.Joc.8B00499 |
0.753 |
|
| 2017 |
Ortega-Moo C, Durán R, Herrera B, Gutiérrez-Oliva S, Toro-Labbé A, Vargas R. Study of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux. Physical Chemistry Chemical Physics : Pccp. PMID 28537305 DOI: 10.1039/C7Cp01304C |
0.827 |
|
| 2017 |
Vogt-Geisse S, Gutiérrez-Oliva S, Herrera B, Toro-Labbé A. Elucidating the Catalytic Role of Mg(II) in the Intramolecular Proton Transfer Reaction in Thymine Journal of the Mexican Chemical Society. 56. DOI: 10.29356/Jmcs.V56I3.300 |
0.686 |
|
| 2016 |
Durán R, Vöhringer-Martinez E, Toro-Labbé A, Herrera B. Reaction electronic flux and its role in DNA intramolecular proton transfers. Journal of Molecular Modeling. 22: 145. PMID 27256316 DOI: 10.1007/S00894-016-2989-X |
0.834 |
|
| 2016 |
Lamsabhi AM, Vallejos MM, Herrera B, Mó O, Yáñez M. Effect of beryllium bonds on the keto–enol tautomerism of formamide derivatives: a subtle basicity–acidity balance Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1902-0 |
0.368 |
|
| 2016 |
Guzmán-Angel D, Inostroza-Rivera R, Gutiérrez-Oliva S, Herrera B, Toro-Labbé A. Role of water in intramolecular proton transfer reactions of formamide and thioformamide Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-015-1774-8 |
0.751 |
|
| 2015 |
Inostroza-Rivera R, Yahia-Ouahmed M, Tognetti V, Joubert L, Herrera B, Toro-Labbé A. Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions. Physical Chemistry Chemical Physics : Pccp. 17: 17797-808. PMID 26089126 DOI: 10.1039/C5Cp01515D |
0.696 |
|
| 2015 |
Hidalgo PI, Leal S, Jiménez CA, Vöhringer-Martinez E, Herrera B, Pasán J, Ruiz-Pérez C, Bruce DW. Extending the halogen-bonded supramolecular synthon concept to 1,3,4-oxadiazole derivatives Crystengcomm. 18: 42-47. DOI: 10.1039/C5Ce02154E |
0.375 |
|
| 2015 |
Morell C, Tognetti V, Bignon E, Dumont E, Hernandez-Haro N, Herrera B, Grand A, Gutiérrez-Oliva S, Joubert L, Toro-Labbé A, Chermette H. Insights into the chemical meanings of the reaction electronic flux Theoretical Chemistry Accounts. 134. DOI: 10.1007/S00214-015-1730-7 |
0.782 |
|
| 2014 |
Cortés-Arriagada D, Gutiérrez-Oliva S, Herrera B, Soto K, Toro-Labbé A. The mechanism of chemisorption of hydrogen atom on graphene: insights from the reaction force and reaction electronic flux. The Journal of Chemical Physics. 141: 134701. PMID 25296822 DOI: 10.1063/1.4896611 |
0.809 |
|
| 2014 |
Giri S, Inostroza-Rivera R, Herrera B, Núñez AS, Lund F, Toro-Labbé A. The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux. Journal of Molecular Modeling. 20: 2353. PMID 25135065 DOI: 10.1007/S00894-014-2353-Y |
0.803 |
|
| 2014 |
Inostroza-Rivera R, Herrera B, Toro-Labbé A. Using the reaction force and the reaction electronic flux on the proton transfer of formamide derived systems. Physical Chemistry Chemical Physics : Pccp. 16: 14489-95. PMID 24618654 DOI: 10.1039/C3Cp55159H |
0.747 |
|
| 2014 |
Hurtado M, Mó O, Yáñez M, Herrera B, Lamsabhi AM. New insights into the gas-phase unimolecular fragmentations of [Cysteine-Ca]2+ complexes Computational and Theoretical Chemistry. 1047: 38-46. DOI: 10.1016/J.Comptc.2014.08.015 |
0.563 |
|
| 2013 |
Cerón ML, Herrera B, Araya P, Gracia F, Toro-Labbé A. Influence of the monoclinic and tetragonal zirconia phases on the water gas shift reaction. A theoretical study. Journal of Molecular Modeling. 19: 2885-91. PMID 23377895 DOI: 10.1007/S00894-012-1706-7 |
0.642 |
|
| 2012 |
Morell C, Herrera B, Gutiérrez-Oliva S, Cerón ML, Grand A, Toro-Labbé A. A relation between different scales of electrophilicity: are the scales consistent along a chemical reaction? The Journal of Physical Chemistry. A. 116: 7074-81. PMID 22630353 DOI: 10.1021/Jp209955C |
0.727 |
|
| 2012 |
Inostroza-Rivera R, Herrera B, Toro-Labbé A. Applying Sanderson rules to the formation reaction of hydrogen-bonded dimers Computational and Theoretical Chemistry. 990: 222-226. DOI: 10.1016/J.Comptc.2012.03.024 |
0.608 |
|
| 2011 |
Cerón ML, Herrera B, Araya P, Gracia F, Toro-Labbé A. The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis. Journal of Molecular Modeling. 17: 1625-33. PMID 20957503 DOI: 10.1007/S00894-010-0859-5 |
0.73 |
|
| 2011 |
Herrera B. Study of ring influence and electronic response to proton transfer reactions. Reaction electronic flux analysis. Journal of Molecular Modeling. 17: 1051-60. PMID 20658304 DOI: 10.1007/S00894-010-0802-9 |
0.61 |
|
| 2011 |
Cerón ML, Echegaray E, Gutiérrez-Oliva S, Herrera B, Toro-Labbé A. The reaction electronic flux in chemical reactions Science China Chemistry. 54: 1982-1988. DOI: 10.1007/S11426-011-4447-Z |
0.77 |
|
| 2009 |
Herrera B, Gracia F, Araya P, Toro-Labbé A. The impact of Cu atoms on the reactivity of ZrO2 oligomers. Journal of Molecular Modeling. 15: 405-10. PMID 19066997 DOI: 10.1007/S00894-008-0393-X |
0.544 |
|
| 2007 |
Herrera B, Toro-Labbé A. The role of reaction force and chemical potential in characterizing the mechanism of double proton transfer in the adenine-uracil complex. The Journal of Physical Chemistry. A. 111: 5921-6. PMID 17566987 DOI: 10.1021/Jp065951Z |
0.661 |
|
| 2007 |
Pávez P, Herrera B, Toro-Labbé A, Encinas MV. Structure and medium effects on the photochemical behavior of nonfluorinated quinolone antibiotics. Photochemistry and Photobiology. 83: 511-9. PMID 17132068 DOI: 10.1562/2006-08-21-Ra-1009 |
0.566 |
|
| 2007 |
Correa JV, Herrera B, Toro-Labbé A. Characterization of the reactive conformations of protonated histamine through the reaction force analysis and the dual descriptor of chemical reactivity Journal of Molecular Structure: Theochem. 817: 111-118. DOI: 10.1016/J.Theochem.2007.04.028 |
0.641 |
|
| 2007 |
Pavez P, Herrera B, Castro EA, Santos JG, Toro-Labbé A. Phenolysis and benzenethiolysis reactions of carbonyl and thiocarbonyl compounds from the perspective of the HSAB principle Journal of Molecular Structure: Theochem. 811: 91-96. DOI: 10.1016/J.Theochem.2007.02.023 |
0.694 |
|
| 2006 |
Herrera B, Valencia F, Romero AH, Kiwi M, Ramírez R, Toro-Labbé A. Cubane oligomers: A density functional theory study Journal of Molecular Structure: Theochem. 769: 183-187. DOI: 10.1016/J.Theochem.2006.04.053 |
0.595 |
|
| 2005 |
Gutiérrez-Oliva S, Herrera B, Toro-Labbé A, Chermette H. On the mechanism of hydrogen transfer in the HSCH(O) <--> (S)CHOH and HSNO <--> SNOH reactions. The Journal of Physical Chemistry. A. 109: 1748-51. PMID 16833500 DOI: 10.1021/Jp0452756 |
0.734 |
|
| 2005 |
Politzer P, Toro-Labbé A, Gutiérrez-Oliva S, Herrera B, Jaque P, Concha MC, Murray JS. The reaction force: Three key points along an intrinsic reaction coordinate Journal of Chemical Sciences. 117: 467-472. DOI: 10.1007/Bf02708350 |
0.686 |
|
| 2004 |
Herrera B, Toro-Labbe A. The role of the reaction force to characterize local specific interactions that activate the intramolecular proton transfers in DNA basis. The Journal of Chemical Physics. 121: 7096-102. PMID 15473775 DOI: 10.1063/1.1792091 |
0.721 |
|
| 2004 |
Herrera B, Dolgounitcheva O, Zakrzewski VG, Toro-Labbé A, Ortiz JV. Conformational Effects on Glycine Ionization Energies and Dyson Orbitals The Journal of Physical Chemistry A. 108: 11703-11708. DOI: 10.1021/Jp040307A |
0.575 |
|
| 2001 |
Herrera B, Toro-Labbé A. Theoretical study of the internal rotation of cubylcubane and cubylcubane difluoride Chemical Physics Letters. 344: 193-199. DOI: 10.1016/S0009-2614(01)00725-4 |
0.568 |
|
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