Efficient Computation of Structural and Electronic Properties of Halide Perovskites Using Density Functional Tight Binding: GFN1-xTB Method

por Vicent-Luna, José Manuel, Apergi, Sofia, Tao, Shuxia
Publicado 2021

Compound Defects in Halide Perovskites: A First-Principles Study of CsPbI(3)

por Xue, Haibo, Vicent-Luna, José Manuel, Tao, Shuxia, Brocks, Geert
Publicado 2023

Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI(3): A Reactive Force Field Molecular Dynamics Study

por Pols, Mike, Vicent-Luna, José Manuel, Filot, Ivo, van Duin, Adri C. T., Tao, Shuxia
Publicado 2021

On the Use of Water and Methanol with Zeolites for Heat Transfer

por Madero-Castro, Rafael M., Luna-Triguero, Azahara, Sławek, Andrzej, Vicent-Luna, José Manuel, Calero, Sofia
Publicado 2023

Transferable Classical Force Field for Pure and Mixed Metal Halide Perovskites Parameterized from First-Principles

por Seijas-Bellido, Juan Antonio, Samanta, Bipasa, Valadez-Villalobos, Karen, Gallardo, Juan Jesús, Navas, Javier, Balestra, Salvador R. G., Madero Castro, Rafael María, Vicent-Luna, José Manuel, Tao, Shuxia, Toroker, Maytal Caspary, Anta, Juan Antonio
Publicado 2022