Publications by authors named "Marcelo Galvan"

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A
Adsorption grand potential of OH on metal oxide surfaces.
Claudia Islas-Vargas, Alfredo Guevara-García, Marcelo Galván

J Mol Model· October 2024

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Hydrodesulfurization of Dibenzothiophene: A Machine Learning Approach.
Guadalupe Castro, Julián Cruz-Borbolla, Marcelo Galván, Alfredo Guevara-García, Joel Ireta

ChemistryOpen· September 2024

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Conformational preference of dipeptide zwitterions in aqueous solvents.
Francisco Adasme-Carreño, Alvaro Ochoa-Calle, Marcelo Galván, Joel Ireta

Phys Chem Chem Phys· March 2024

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Activated layered double hydroxides: assessing the surface anion basicity and its connection with the catalytic activity in the cyanoethylation of alcohols.
Guadalupe Castro, Jaime S Valente, Marcelo Galván, Joel Ireta

Phys Chem Chem Phys· October 2022

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Electronic structure behavior of PbO, IrO, and SnO metal oxide surfaces (110) with dissociatively adsorbed water molecules as a function of the chemical potential.
Claudia Islas-Vargas, Alfredo Guevara-García, Marcelo Galván

J Chem Phys· February 2021

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Establishing the Relationship between Quantum Capacitance and Softness of N-Doped Graphene/Electrolyte Interfaces within the Density Functional Theory Grand Canonical Kohn-Sham Formalism.
Alvaro Ochoa-Calle, Alfredo Guevara-García, Jorge Vazquez-Arenas, Ignacio González, Marcelo Galván

J Phys Chem A· January 2020

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Using local softness to reveal oxygen participation in redox processes in cathode materials.
Luis Ignacio Perea-Ramírez, Alfredo Guevara-García, Marcelo Galván

J Mol Model· August 2018

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Nature of Hydrogen Bonds and S···S Interactions in the l-Cystine Crystal.
Anaid G Flores-Huerta, Alexandre Tkatchenko, Marcelo Galván

J Phys Chem A· June 2016

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Sensing polarization effects through the analysis of the effective C6 dispersion coefficients in NaCl solutions.
Alfredo Guevara-García, Joel Ireta, Marcelo Galván

J Chem Phys· January 2015

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Peptide sr11a from Conus spurius is a novel peptide blocker for Kv1 potassium channels.
Manuel B Aguilar, Liliana I Pérez-Reyes, Zinaeli López, Edgar P Heimer de la Cotera, Andrés Falcón

Peptides· July 2010

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Theoretical investigations of oxygen-17 NMR chemical shifts to discriminate among helical forms.
Itzam De Gortari, Marcelo Galván, Joel Ireta, Matthew Segall, Chris J Pickard

J Phys Chem A· December 2007

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Dimerization of thymol blue in solution: Theoretical evidence.
Patricia Balderas-Hernández, Rubicelia Vargas, Alberto Rojas-Hernández, Ma Teresa Ramírez-Silva, Marcelo Galván

Talanta· February 2007

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Potential energy landscape of monolayer-surface systems governed by repulsive lateral interactions: the case of (3 x 3)-I-Pt(111).
Alexandre Tkatchenko, Nikola Batina, Marcelo Galván

Phys Rev Lett· July 2006

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Effect of double bonds on the conducting properties of ciguatoxin 3C and tetrahydropyrane-based polymers: a theoretical study.
Myrna H Matus, Jorge Garza, Marcelo Galván

J Phys Chem B· January 2006

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Structural transitions in the polyalanine alpha-helix under uniaxial strain.
Joel Ireta, Jörg Neugebauer, Matthias Scheffler, Arturo Rojo, Marcelo Galván

J Am Chem Soc· December 2005

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Substituent effects.
Pratim K Chattaraj, Nelly González-Rivas, Myrna H Matus, Marcelo Galván

J Phys Chem A· June 2005

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Basis set effects on frontier molecular orbital energies and energy gaps: a comparative study between plane waves and localized basis functions in molecular systems.
Myrna H Matus, Jorge Garza, Marcelo Galván

J Chem Phys· June 2004

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