Y. Aray

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Molecular Recognition and Molecular Mechanics of Micelles of Some Model Asphaltenes and Resins

J. Murgich, M. andJesúsRodríguez, Y. Aray, 1996 .

First-Principles Study of the Nature of Niobium Sulfide Catalyst for Hydrodesulfurization in Hydrotreating Conditions

E. V. Ludeña, M. Cornejo, Y. Aray, 2014 .

Structural and interfacial properties of the CO2-in-water foams prepared with sodium dodecyl sulfate (SDS): A molecular dynamics simulation study

E. Schott, X. Zarate, Y. Aray, 2019, Colloids and Surfaces A: Physicochemical and Engineering Aspects.

Study of NO and CO dissociation on the (100) Cu surface using density functional theory and the topological analysis of the electronic density and its Laplacian

Y. Aray, Jesús Rodríguez, 1996 .

Exploring the nature of the H-bonds between the human class II MHC protein, HLA-DR1 (DRB*0101) and the influenza virus hemagglutinin peptide, HA306-318, using the quantum theory of atoms in molecules

Y. Aray, Ricardo Aguilera-García, Daniel R Izquierdo, 2019, Journal of biomolecular structure & dynamics.

Coverage effects and the nature of the metal-sulfur bond in S/Au(111): high-resolution photoemission and density-functional studies.

Gang Liu, J. Hrbek, J. Rodríguez, 2003, Journal of the American Chemical Society.

Estimation of the solubility parameter of fraction asphaltene models A 1 and A 2 using molecular dynamic

Y. Aray, José G. Parra, J. Guaregua, 2015 .

Nature of the Active Sites of Molybdenum-Based Catalysts and Their Interaction with Sulfur- and Nitrogen-Containing Molecules Using the Quantum Theory of Atoms in Molecules and the Molecular Electrostatic Potential

Y. Aray, Yosslen Aray, 2019, The Journal of Physical Chemistry C.

Exploring the electron density localization in MoS2 nanoparticles using a localized-electron detector: Unraveling the origin of the one-dimensional metallic sites on MoS2 catalysts.

Y. Aray, A. Barrios, 2018, Physical chemistry chemical physics : PCCP.

Nature of the NiMoS catalyst edge sites: An atom in molecules theory and electrostatic potential studies

Y. Aray, A. Vidal, Jesús Rodríguez, 2007 .

Study of hydrodesulfurization by transition metal sulfides by means of the Laplacian of the electronic charge density.

Y. Aray, J. Rodríguez, 2001, Chemphyschem : a European journal of chemical physics and physical chemistry.

Ab initio calculation of gas-phase methyl radical formation over Mg2+O2− and Li+O− adsorption model sites

F. Ruette, Y. Aray, Jesús Rodrŕguez, 1990 .

The topology of the molecular charge distribution and the electric field gradient at the N atom in nitriles

J. Murgich, Y. Aray, Yosslen Aray, 1989 .

Ab-initio MO study of electronic substituent effects in nitriles

R. Gomperts, J. Murgich, Y. Aray, 1984 .

Ab initia MO calculation in terms of localized orbitals of the 14N electric field gradient in nitriles

R. Gomperts, J. Murgich, Y. Aray, 1988 .

14N nuclear quadrupole resonance and ab initio MO study of organic azides

J. Murgich, Y. Aray, 1987 .

Correlation of the Topology of the Electron Density of Pyrite-Type Transition Metal Sulfides with Their Catalytic Activity in Hydrodesulfurization.

Y. Aray, Jesús Rodríguez, E. N. Rodríguez-Arias, 2000, Angewandte Chemie.

Ab initio study of the molecular electrostatic potential of monocyclic and bicyclic azines

A. Hinchliffe, J. Murgich, Y. Aray, 1994 .

Electric field gradient and force constant in nitriles

J. Murgich, Y. Aray, 1983 .

Stability of intermediates in the glycerol hydrogenolysis on transition metal catalysts from first principles.

P. Sautet, Y. Aray, F. Delbecq, 2011, Physical chemistry chemical physics : PCCP.

Electrostatics for Exploring the Nature of Water Adsorption on the Laponite Sheets' Surface

Yosslen Aray, David A. Weitz, D. Weitz, 2003 .

The electric field gradient at the N nuclei and the topology of the charge distribution in the protonation of urea

J. Murgich, Y. Aray, C. Gatti, 1994 .

Exploring the nature of the interactions between the molecules of the sodium dodecyl sulfate and water in crystal phases and in the water/vacuum interface

Y. Aray, Antonio Díaz-Barrios, José G. Parra, 2020, Heliyon.

Behavior of the SDS/1-butanol and SDS/2-butanol mixtures at the water/n-octane interface through molecular dynamics simulations

E. Schott, X. Zarate, Y. Aray, 2019, Chemical Physics.

Exploring the structure-solubility relationship of asphaltene models in toluene, heptane, and amphiphiles using a molecular dynamic atomistic methodology.

Y. Aray, D. Coll, José G. Parra, 2011, The journal of physical chemistry. A.

Molecular Interactions between Orinoco Belt Resins

Y. Aray, H. Soscún, O. Castellano, 2012 .

Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules

Y. Aray, 2017 .

On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector.

Y. Aray, L. J. Álvarez, A. Martiz, 2017, The Journal of chemical physics.

Atoms in molecules theory for exploring the nature of the MoS2 catalyst edges sites

Y. Aray, Jesús Rodríguez, 2007 .

Structural homeomorphism between the electron density and the virial field

R. Bader, T. Keith, Y. Aray, 1996 .

C library for topological study of the electronic charge density

Yosslen Aray, David Vega, Jesús Rodríguez, 2012, J. Comput. Chem..

An implementation of the atoms in molecules theory to the FPLAPW method

Y. Aray, Jesús Rodríguez, David Vega, 2002 .

A Simple Theoretical Model to Study the Voltage Dependence of the Electronic Structure of Phenyl Ethylene Oligomers

V. Mujica, Y. Simón-Manso, Y. Aray, 2003, Annals of the New York Academy of Sciences.

Theoretical study of the CO adsorption on the (100) surface of the face-centered cubic d-block transition metals

Y. Aray, Jesús Rodríguez, David Vega, 1999 .

Requirements for activation of surface oxygen atoms in MgO using the Laplacian of the electron density

R. Bader, Y. Aray, 1996 .

Study of CO adsorption on the Fe(100) surface using the Laplacian of the electronic charge density

Y. Aray, Jesús Rodríguez, 1998 .

Ab-Initio Calculation of the Charge Topology of the Oxygen Active Site of the (001) Surface of Pure and Doped MgO

J. Murgich, Y. Aray, F. Rosillo, 1994 .

Ab initio MCSCF MO calculation of the charge topology in hydrogen abstraction from methane by magnesium oxide and lithium monoxide molecules

F. Ruette, J. Murgich, Y. Aray, 1993 .

Correlation between the—CN stretching force constant and the electric field gradient at the N nucleus in some nitriles

J. Murgich, Y. Aray, 2009 .