José Enrique Barquera-Lozada

Dr. José Enrique Barquera-Lozada

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Research Focus & Metrics

Academic Career Length

19Years (2008-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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12 January 2015 in Angewandte Chemie International Edition
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WSWolfgang Scherer
Wolfgang Scherer
ADAndrew C. Dunbar
Andrew C. Dunbar
JBJosé Enrique Barquera-Lozada
José Enrique Barquera-Lozada
DSDominik Schmitz
Dominik Schmitz
GEGeorg Eickerling
Georg Eickerling
CKChristine Kuntscher
Christine Kuntscher

24 April 2013 in Angewandte Chemie International Edition
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WSWolfgang Scherer
Wolfgang Scherer
PMPetra Meixner
Petra Meixner
JBJosé Enrique Barquera-Lozada
José Enrique Barquera-Lozada
CHChristoph Hauf
Christoph Hauf
AOAndreas Obenhuber
Andreas Obenhuber
DSDietmar Stalke
Dietmar Stalke

19 April 2013 in The Journal of Physical Chemistry A
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JBJosé Enrique Barquera-Lozada
José Enrique Barquera-Lozada
AOAndreas Obenhuber
Andreas Obenhuber
CHChristoph Hauf
Christoph Hauf
WSWolfgang Scherer
Wolfgang Scherer

21 November 2022 in International Journal of Quantum Chemistry
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DMDaniela Morales‐Pumarino
Daniela Morales‐Pumarino
JBJosé Enrique Barquera-Lozada
José Enrique Barquera-Lozada
Interactions are unique dispersive interactions that are important for biological systems and materials, but the study of this interaction is not trivial. It is well‐known that density functional theory (DFT) does not describe these interactions correctly and only with empirical dispersion corrections, it produces accurate energies. Moreover, little is known about the error in the electron density (). Non‐Covalent Interaction method (NCI) has been used to analyze stacking from the electron density. However, for these interactions, the information that can be extracted with this method is quite limited. We compare the DFT and CCSD intermolecular . The correlation between both densities is close to one, but DFT underestimates its value. To evaluate, if the strength of the interaction can be qualitatively inferred from density related scalar fields, we study the correlation between these fields ( multiplied by the sign of the second eigenvalue of its hessian, , the laplacian of , , the virial field, , the Lagrangian, , and the Hamiltonian, , kinetic energy density) and the interaction energy. Surprisingly, all the scalar fields have a better correlation with the energy than . This quantity is normally plotted over the reduced density gradient (RDG) isosurface in the NCI method to get an insight of intermolecular interactions, but the other scalar fields give a better picture of the energetic nature of interactions. Moreover, we show that cannot be used as an indicator of repulsive interactions (positive values), because for the studied systems, the more energetic the interaction is, the more positive .

26 April 2022 in Inorganic Chemistry
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MMMaría del Rosario Merino-García
María del Rosario Merino-García
LSLuis Antonio Soriano-Agueda
Luis Antonio Soriano-Agueda
JGJuan de Dios Guzmán-Hernández
Juan de Dios Guzmán-Hernández
DMDiego Martínez-Otero
Diego Martínez-Otero
BRBruno Landeros Rivera
Bruno Landeros Rivera
VJVojtech Jancik
Vojtech Jancik