Tracking the Transition from Pericyclic to Pseudopericyclic Reaction Mechanisms Using Multicenter Electron Delocalization Analysis: The [1,3] Sigmatropic Rearrangement

por Pérez-Barcia, Álvaro, Peña-Gallego, Ángeles, Mandado, Marcos
Publicado 2021

Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis

por Pérez-Barcia, Álvaro, Cárdenas, Gustavo, Nogueira, Juan J., Mandado, Marcos
Publicado 2023

On the Permeation of Polychlorinated Dibenzodioxins and Dibenzofurans through Lipid Membranes: Classical MD and Hybrid QM/MM-EDA Analysis

por Alvarado, Raúl, Cárdenas, Gustavo, Nogueira, Juan J., Ramos-Berdullas, Nicolás, Mandado, Marcos
Publicado 2022

Anti-ohmic single molecule electron transport: is it feasible?

por Gil-Guerrero, Sara, Ramos-Berdullas, Nicolás, Martín Pendás, Ángel, Francisco, Evelio, Mandado, Marcos
Publicado 2019

Both chemical and crystalline phase configuration influence the molecular features of humic acids in humic–calcium–phosphates fertilizers

por Baigorri, Roberto, Erro, Javier, Urrutia, Óscar, Martinez, José Manuel, Mandado, Marcos, Martín-Pastor, Manuel, García-Mina, José M.
Publicado 2019

MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations

por Cárdenas, Gustavo, Lucia‐Tamudo, Jesús, Mateo‐delaFuente, Henar, Palmisano, Vito F., Anguita‐Ortiz, Nuria, Ruano, Lorena, Pérez‐Barcia, Álvaro, Díaz‐Tendero, Sergio, Mandado, Marcos, Nogueira, Juan J.
Publicado 2022