Publications by authors named "Tomas Rocha-Rinza"

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The Grand Canonical General-Purpose Reactivity Indicator: A Conceptual DFT Approach to Predict Molecular Reactivity and Experimental Electrophilicity and Nucleophilicity Scales.
Yoshio Barrera, Tomás Rocha-Rinza, Florian F Mulks, Paul W Ayers, James S M Anderson

J Chem Theory Comput· December 2025

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Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon-Carbon Bonds.
Antonio Bonesana-Espinoza, José Manuel Guevara-Vela, Evelio Francisco, Tomás Rocha-Rinza, Ángel Martín Pendás

Molecules· November 2025

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Electronic and structural properties of magnesium-doped platinum clusters: superatomic features of the MgPt complex.
José Manuel Guevara-Vela, Peter L Rodríguez-Kessler, Alvaro Muñoz-Castro, Tomás Rocha-Rinza

Phys Chem Chem Phys· August 2025

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Real Space Partitioning of the First Hyperpolarizability.
Ismael Vargas-Rodríguez, Juvencio Robles, Tomás Rocha-Rinza, Adán Bazán-Jiménez, Itzel Mercado-Sánchez

J Phys Chem A· July 2025

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Conjugated 1,8 and 1,6 Addition of BisTrimethylsilylketene Acetal to Activated -Quinone Methides via Trifluoromethanesulfonic Anhydride.
Luis J Benitez-Puebla, Ricardo Ballinas-Indili, Marcos Flores-Alamo, José M Guevara-Vela, Tomas Rocha-Rinza

J Org Chem· May 2025

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Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine.
Jesús Iván Salazar-Barrientos, José Manuel Guevara-Vela, Marco A García-Revilla, Evelio Francisco, Miguel Gallegos, Tomás Rocha-Rinza

Molecules· January 2025

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Does Aromaticity Play a Role in Electronic and Structural Properties of YB (n=2-14) Clusters?
Miguel Gallegos, José Manuel Guevara-Vela, Aurora Costales, Tomás Rocha-Rinza, Ángel Martín Pendás

Chemphyschem· November 2024

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New global minimum conformers for the Pt and Pt clusters: low symmetric species featuring different active sites.
José Manuel Guevara-Vela, Miguel Gallegos, Tomás Rocha-Rinza, Álvaro Muñoz-Castro, Peter L Rodríguez Kessler

J Mol Model· August 2024

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Synthesis of Functionalized Tetrasubstituted Allenes by the Addition of Bis(trimethylsilyl)ketene Acetals to Ynones Catalyzed by Gold(I).
Saulo C Rosales-Amezcua, Ricardo Ballinas-Indili, Morelia E López-Reyes, José Manuel Guevara-Vela, Tomás Rocha-Rinza

J Org Chem· March 2024

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On the structure and electronic properties of Pt clusters: new most stable structures for = 16-17.
José Manuel Guevara-Vela, Tomás Rocha-Rinza, Peter L Rodríguez-Kessler, Alvaro Muñoz-Castro

Phys Chem Chem Phys· November 2023

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Wave function analyses of scandium-doped aluminium clusters, AlnSc ( = 1-24), and their CO fixation abilities.
José Manuel Guevara-Vela, Arturo Sauza-de la Vega, Miguel Gallegos, Ángel Martín Pendás, Tomas Rocha-Rinza

Phys Chem Chem Phys· July 2023

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Atoms in molecules in real space: a fertile field for chemical bonding.
Ángel Martín Pendás, Evelio Francisco, Dimas Suárez, Aurora Costales, Natalia Díaz, Tomás Rocha-Rinza

Phys Chem Chem Phys· April 2023

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Binding Energy Partition of Promising IRAK-4 Inhibitor (Zimlovisertib) for the Treatment of COVID-19 Pneumonia.
César A Zapata-Acevedo, José Manuel Guevara-Vela, Paul L A Popelier, Tomás Rocha-Rinza

Chemphyschem· December 2022

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A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives.
Miguel Gallegos, Daniel Barrena-Espés, José Manuel Guevara-Vela, Tomás Rocha-Rinza, Ángel Martín Pendás

Molecules· September 2022

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Partition of the electronic energy of the PM7 method the interacting quantum atoms approach.
Hugo Salazar-Lozas, José Manuel Guevara-Vela, Ángel Martín Pendás, Evelio Francisco, Tomás Rocha-Rinza

Phys Chem Chem Phys· August 2022

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Towards an atomistic understanding of polymorphism in molecular solids.
Arturo Sauza-de la Vega, Leonardo J Duarte, Arnaldo F Silva, Jonathan M Skelton, Tomás Rocha-Rinza

Phys Chem Chem Phys· May 2022

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Stronger-together: the cooperativity of aurophilic interactions.
José Manuel Guevara-Vela, Kristopher Hess, Tomás Rocha-Rinza, Ángel Martín Pendás, Marcos Flores-Álamo

Chem Commun (Camb)· January 2022

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Water clusters as bifunctional catalysts in organic chemistry: the hydrolysis of oxirane and its methyl derivatives.
Arturo Sauza-de la Vega, Hugo Salazar-Lozas, Wilmer E Vallejo Narváez, Marcos Hernández-Rodríguez, Tomás Rocha-Rinza

Org Biomol Chem· August 2021

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On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bonds.
José Manuel Guevara-Vela, Miguel Gallegos, Mónica A Valentín-Rodríguez, Aurora Costales, Tomás Rocha-Rinza

Molecules· July 2021

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Cooperativity and Anticooperativity in Ion-Water Interactions: Implications for the Aqueous Solvation of Ions.
Arturo Sauza-de la Vega, Tomás Rocha-Rinza, José Manuel Guevara-Vela

Chemphyschem· June 2021

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The nature of the intermolecular interaction in (HX) (X = O, S, Se).
Alberto Fernández-Alarcón, José Manuel Guevara-Vela, José Luis Casals-Sainz, Evelio Francisco, Aurora Costales, Tomás Rocha-Rinza

Phys Chem Chem Phys· April 2021

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Photochemistry in Real Space: Batho- and Hypsochromism in the Water Dimer.
Alberto Fernández-Alarcón, José Manuel Guevara-Vela, José Luis Casals-Sainz, Aurora Costales, Evelio Francisco

Chemistry· December 2020

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Photochemistry in Real Space: Batho- and Hypsochromism in the Water Dimer.
Alberto Fernández-Alarcón, José Manuel Guevara-Vela, José Luis Casals-Sainz, Aurora Costales, Evelio Francisco

Chemistry· December 2020

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On the strength of hydrogen bonding within water clusters on the coordination limit.
Víctor Manuel Castor-Villegas, José Manuel Guevara-Vela, Wilmer E Vallejo Narváez, Ángel Martín Pendás, Tomás Rocha-Rinza

J Comput Chem· October 2020

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Interacting Quantum Atoms-A Review.
José Manuel Guevara-Vela, Evelio Francisco, Tomás Rocha-Rinza, Ángel Martín Pendás

Molecules· September 2020

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