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Prof. Dr. Juan Rodriguez
SEE HERE “ GO TO THIS lINK TO SEE THE PUBLICATIONS LINKS of Prof. Juan I. Rodriguez”,
L. Garzón, J. A. Reyes-Nava, J. I. Rodríguez-Hernández, I. Sigal, M. R. Beltrán, K. Michaelian. “Chirality in Bare and Passivated Gold Nanoclusters”, Phys. Rev. B 66, 073403 (2002).
Ignacio L. Garzón, Marcela R. Beltrán, Gonzalo González, Israél Gutíerrez-González, Karo Michaelian, Juan A. Reyes-Nav and Juan I. Rodríguez-Hernández,. “Chirality, defects, and disorder in gold clusters” Eur. Phys. J D, 24, 105 (2003).
Paul W. Ayers , James S. M. Anderson , Juan I. Rodriguez and Zobia Jawed, “Indices for predicting the quality of leaving groups” Phys. Chem. Chem. Phys., 7 (9), 1918 (2005).
James S. M. Anderson, Juan I. Rodriguez, David C. Thompson, and Paul. W. Ayers, “A novel grid-based approach to the electronic structure problem: Interpolants and Derivatives”. In Quantum Chemistry Research Trends. Mikas P. Kaisas (Editor). Nova Science Publisher, NY (2007)
Juan I. Rodríguez, Paul W. Ayers, David C. Thompson, and Andreas M. Köster. “Numerical integration of exchange-correlation energies and potentials using transformed sparse grids” J. Chem. Phys. 128, 224103, (2008)
Juan I. Rodríguez, David C. Thompson, James S. M. Anderson, Jordan Thomson and Paul W. Ayers, “A physically motivated sparse cubature scheme with applications to molecular density functional theory” J J. Phys. A: Math. Theor. 41 (2008) 365202.
Juan I. Rodríguez, Richard F. W. Bader, Paul W. Ayers, Carine Michel, Andreas Goetz, and Carles Bo. “A high performance grid-based method for computing Bader atomic properties” Chem. Phys. Lett. 472, 149 (2009).
Juan I. Rodríguez, Andreas M. Köster, Paul W. Ayers, Ana Santos-Valle, Alberto Vela, and Gabriel Merino. “An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of the zero-flux surfaces” J. Comput. Chem. 30, 1082 (2009).
Juan I. Rodríguez, Paul W. Ayers, Andreas Goetz, and F. L. Castillo-Alvarado. “Virial theorem within the Kohn-Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies” J. Chem. Phys. 131, 021101 (2009).
Paul Ayers and Juan I. Rodriguez. “Out of one, many – Using moments expansions of the virial relations to deduce universal density functionals from a single system ”, Can. J. Chem. 87, 1540 (2009). |
Paul. W. Ayers, James M. Anderson, and Juan I. Rodriguez, How ambiguous is the local kinetic energy? J. Phys. Chem. A 114, 8884 (2010)
Juan I. Rodriguez, Jochen Autschbach, F.L. Castillo-Alvarado, and Maria I. Baltazar-Mendez “Size evolution Study of "molecular" and "atomic-in-cluster" polarizabilities medium-size gold clusters ”, J. Chem. Phys. 135, 034109 (2011).
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Juan I. Rodriguez, “ An efficient method for computing the QTAIM topology of a scalar field: the electron density case ”, J. Comp. Chem. 34, 681 (2013 ).
Juan I. Rodriguez, Maria I. Baltazar-Mendez, Jochen Autschbach, and F.L. Castillo-Alvarado “ Molecular(global) and "atomic-in-cluster"(local) polarizabilities of medium-size gold clusters: isomer structure effects ”, Eur. Phys. J. D 67, 109 (2013).
I. Gutierrez-Gonzalez, B. Molina-Brito, Andreas Gotz, F.L. Castillo-Alvarado, and Juan I. Rodriguez “ Structural and electronic properties of the P3HT-PCBM dimer: a theoretical study” Chem. Phys. Lett. 612, 234 (2014) .
Juan I Rodriguez, Cherif F Matta, Emilbus A Uribe, Andreas W Gotz, FL Castillo-Alvarado, Bertha Molina-Brito. A QTAIM topological analysis of the P3HT PCBM dimer, Chem. Phys. Lett. 644, 157 (2016).
Daniel E Trujillo-Gonzalez, Maria C Ramirez-Romero, Juan I Rodriguez, Emilbus A Uribe. A DFT-chemotopological study on the 3D transition metal oxides and dioxygen complexes Chem. Phys. Lett. 649, 103 (2016) .
Juan I Rodriguez, Emilbus A Uribe,Maria I. Baltazar-Mendez, FL Castillo-Alvarado, and Israel Gutierrez-Gonzalez. Size evolution relativistic DFT-QTAIM study on the gold cluster complexes Au4-S-CnH2n-S′-Au4′ (n = 2–5), Chem. Phys. Lett. 660, 287 (2016).
James Anderson, Juan I Rodriguez, Paul Ayers, and Andreas Goetz. Relativistic (SR-ZORA) Quantum Theory of Atoms in
Molecules Properties , J. Comp. Chem. 38, 81 (2017).
Linglin Wang, Yang Ping, Roya Momen, Alireza Azizi, Tianlv Xu, Juan I. Rodriguez, James S.M. Anderson, Steven R. Kirk, Samantha Jenkins . Insights into the All-Metal [Sb 3 Au 3 Sb 3] 3-Sandwich Complex from a QTAIM and Stress Tensor Analysis , Chem. Phys. Lett. 685, 127 (2017).
Pablo Martinez, Daniel Trujillo-Gonzalez, Andreas Goetz, F.L. Castillo Alvarado, and Juan I. Rodriguez
Effects of Dispersion Forces on Structure and Photoinduced Charge Separation in Organic Photovoltaics J. Phys. Chem. C 121, 20134(2017).
GONZALEZ Marco Martinez, CARDENAS Carlos, RODRIGUEZ Juan I., LIU Shubin, HEIDAR-ZADEH Farnaz, MIRANDA-QUINTANA Ramon Alain, AYERS Paul W.
Quantitative Electrophilicity Measures
Acta Physico-Chimica Sinica 34, 0001(2018).
David A. Rojas Gamboa, Juan I. Rodriguez, Julian Gonzalez-Ayala, and Fernando Angulo-Brown
Ecological efficiency of finite-time thermodynamics: A Molecular Dynamics study
Phys. Rev. E 98, 022130 (2018)
James Anderson, Juan I Rodriguez, Paul Ayers, Daniel E. Trujillo-Gonzalez, Andreas Goetz, Jochen Autschbach, F.L. Castillo-Alvarado, and Koichi Yamashita.
Molecular QTAIM Topology Is Sensitive to Relativistic Corrections
, Chem. Eur. J. 25, 2538 (2019).
Andreas Goetz, Juan I. Rodriguez, F.L. Castillo Alvarado, and Daniel E. Trujillo-Gonzalez
Van der Waals effects on the structure and optical properties of orfanic photovoltaics
, Int. J. of Quantum Chem. 119, e25883 (2019).
Juan I. Rodriguez, Ulises A. Vergara-Beltran, and Jochen Atschbach
Size evolution study on the electronic and optical properties of gold-cluster complexes Au4-S-CnH2n-S-Au4
, Chem. Phys. Lett. 732, 136625 (2019).
J Vera-Iturriaga, KG Madrigal-Carrillo, ML Hernández-Pichardo, Juan I Rodríguez, E Jiménez-Izal, JA Montoya de la Fuente
A size-selective method for increasing the performance of Pt supported on tungstated zirconia catalysts for alkane isomerization: a combined experimental and theoretical DFT study
, New. J. Chem. 45, 10510(2021).
Juan I. Rodriguez and Andreas W. Goetz (Book Chapter)
Structure, Electronic, and Charge Transfer Properties of Organic Photovoltaics from Density Functional Theory Methods
, in
“Development of Solar Cells, Theory and Experiments”, Editors. J. K. Roy, S. Kar,
J. Leszczynski. Springer USA (2021)
KG Madrigal-Carrillo, Juan I. Rodriguez, Leticia Hernandez-Pichardo,and Elisa Jiménez-Izal,
Unraveling the effects of Fe and Mn promoters on the tungstated zirconia catalyst: A DFT study
, App. Surf. Sci. 599, 154052 (2022).
David C. Thompson and Juan I. Rodriguez (Book Chapter)
An Introduction to Quantum Chemistry
, submitted to Advances in Quantum Chemical Topology Beyond QTAIM. Elsevier (submitted 2022) .
Juan I. Rodriguez, Daniel Morales-Rodriguez, Emiliano Dorantes-Hernandez, Alejandro Alvarez-Gonzaga (Book Chapter)
High performance QTAIM algorithms for big systems: organic photovoltaic,
nanostructures and catalyst materials
Advances in Quantum Chemical Topology Beyond QTAIM.
Elsevier (submitted 2022) .
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