Juan I. Rodríguez

Instituto Politécnico Nacional — Mexico

Physics and Astronomy · Physical Sciences

14h-index1.0kcitations36works0.32yr avg
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Research Topics

Advanced Chemical Physics Studies(12), Machine Learning in Materials Science(8), Quantum Dots Synthesis And Properties(5), Molecular Junctions and Nanostructures(5), Nanocluster Synthesis and Applications(5)

Publications36 total

Improving the cheminformatics-based machine learningperformance for the prediction of organic solar cells’ efficiency
2025Open Access
Machine learning models with different cheminformatics data sets to forecast the power conversion efficiency of organic solar cells
arXiv (Cornell University)·2024Open Access
Physics-Inspired Evolutionary Machine Learning Method: From the Schrödinger Equation to an Orbital-Free-DFT Kinetic Energy Functional
The Journal of Physical Chemistry A·2024· 1 cited
A physics-inspired evolutionary machine learning method: from the Schrödinger equation to an orbital-free-DFT kinetic energy functional
arXiv (Cornell University)·2024Open Access
An efficient zero-order evolutionary method for solving the orbital-free density functional theory problem by direct minimization
The Journal of Chemical Physics·2023· 2 cited
Introduction to QTAIM and beyond
Elsevier eBooks·2023· 9 cited
New high-performance QTAIM algorithms: From organic photovoltaics to catalyst materials
Elsevier eBooks·2023· 2 cited
Contributors
Elsevier eBooks·2023
An introduction to quantum chemistry
Elsevier eBooks·2023· 25 cited
Unraveling the effects of Fe and Mn promoters on the tungstated zirconia catalyst: A DFT study
Applied Surface Science·2022· 3 citedOpen Access
Unraveling the Effects of Fe and Mn Promoters on the Tungstated Zirconia Catalyst: A Dft Study
SSRN Electronic Journal·2022Open Access
Developmental disparities based on socioeconomic status and sex: an analysis of two large, population-based early childhood development assessments in Uruguay
Early Child Development and Care·2021· 14 cited
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 Journal of Chemistry·2021· 7 cited
Structure, Electronic, and Charge Transfer Properties of Organic Photovoltaics from Density Functional Theory Methods
Challenges and advances in computational chemistry and physics·2021
Size evolution study on the electronic and optical properties of gold-cluster complexes <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si67.svg"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="italic">Au</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>-S-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si68.svg"><mml:mrow><mml:msub><mml:mrow><mml:mi>C</mml:mi></mml:mrow><mml:mrow><mml:mi>n</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mi>H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn><mml:mi>n</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si69.svg"><mml:mrow><mml:msup><mml:mrow><mml:mi>S</mml:mi></mml:mrow><mml:mrow><mml:mo>′</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si70.svg"><mml:mrow><mml:msubsup><mml:mrow><mml:mi mathvariant="italic">Au</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow><mml:mrow><mml:mo>′</mml:mo></mml:mrow></mml:msubsup></mml:mrow></mml:math> (n = 2–5)
Chemical Physics Letters·2019· 3 cited
Van der Waals effects on structure and optical properties in organic photovoltaics
International Journal of Quantum Chemistry·2019· 8 cited
Molecular QTAIM Topology Is Sensitive to Relativistic Corrections
Chemistry - A European Journal·2018· 17 cited
Ecological efficiency of finite-time thermodynamics: A molecular dynamics study
Physical review. E·2018· 20 cited
Effects of Dispersion Forces on Structure and Photoinduced Charge Separation in Organic Photovoltaics
The Journal of Physical Chemistry C·2017· 17 cited
Insights into the all-metal [Sb3Au3Sb3]3− sandwich complex from a QTAIM and stress tensor analysis
Chemical Physics Letters·2017· 12 cited
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Frequent Co-authors

Paul W. Ayers(10), Andreas W. Götz(9), James S. M. Anderson(7), F.L. Castillo-Alvarado(6), Jochen Autschbach(5), Daniel E. Trujillo‐González(4), Ulises A. Vergara-Beltrán(4), David C. Thompson(3), Fray L. Castillo‐Alvarado(3), Emilbus A. Uribe(3), María I. Baltazar-Méndez(3), Karina G. Madrigal-Carrillo(3), M.L. Hernández-Pichardo(3), Elisa Jimenez‐Izal(3), Andreas M. Köster(2), Israel Gutiérrez-González(2), Bertha Molina(2), Steven R. Kirk(2), Samantha Jenkins(2), Fernando Cortés‐Guzmán(2)