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The last 5 uploaded publications
Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen
Yinan Shu, Joanna Kryven, Antonio G. S. de Oliveira‐Filho, Linyao Zhang, Guoliang Song, Shaohong Li, Rubén Meana‐Pañeda, Bina Fu, Joel M. Bowman, Donald G Truhlar (2019). Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen. , 151(10), DOI: https://doi.org/10.1063/1.5111547.
Article24 days agoErratum: “Potential energy surface of triplet N2O2” [J. Chem. Phys. 144, 024310 (2016)]
Zoltán Varga, Rubén Meana‐Pañeda, Guoliang Song, Yuliya Paukku, Donald G Truhlar (2022). Erratum: “Potential energy surface of triplet N2O2” [J. Chem. Phys. 144, 024310 (2016)]. , 157 (23), DOI: https://doi.org/10.1063/5.0135726.
Corrigendum24 days agoPolyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement
Rubén Meana‐Pañeda, Jingjing Zheng, Junwei Lucas Bao, Shuxia Zhang, Benjamin J. Lynch, J. C. Corchado, Yao‐Yuan Chuang, Patton L. Fast, Wei‐Ping Hu, Yiping Liu, Gillian C. Lynch, Kiet A. Nguyen, Charles F. Jackels, Antonio Fernández‐Ramos, Benjamin A. Ellingson, Vasilios S. Melissas, Jordi Villà‐Freixa, Ivan Rossi, E. Laura Coitiño, Jingzhi Pu, Titus V. Albu, Ruiming Zhang, Xuefei Xu, Artur Ratkiewicz, Rozeanne Steckler, Bruce C. Garrett, Alan D. Isaacson, Donald G Truhlar (2023). Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement. , 294, DOI: https://doi.org/10.1016/j.cpc.2023.108933.
Article24 days agoHigh-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen
Rubén Meana‐Pañeda, Donald G Truhlar, Antonio Fernández‐Ramos (2011). High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen. , 134(9), DOI: https://doi.org/10.1063/1.3555763.
Article24 days agoComputational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH<sub>3</sub>OH by Triplet Oxygen Atoms
Rubén Meana‐Pañeda, Xuefei Xu, He Ma, Donald G Truhlar (2017). Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH<sub>3</sub>OH by Triplet Oxygen Atoms. , 121(8), DOI: https://doi.org/10.1021/acs.jpca.6b10600.
Article24 days ago