Marcos Mandado

Publication Activity (10 Years)

Years Active: 2006-2024
Publications (10 Years): 4

Top Topics

Electron Microscopy

Quantum Mechanics

Highly Efficient

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

ICCSA (Workshops 9)

Publications

Marcos Mandado, Nicolás Ramos-Berdullas
EDA-NCI: A Scientific Software to Investigate Non-covalent Interactions Combining Classical Dynamic Simulations and QM/MM Calculations. ICCSA (Workshops 9) (2024)
Gustavo Cárdenas, Jesús Lucia-Tamudo, Henar Mateo-delaFuente, Vito F. Palmisano, Nuria Anguita-Ortiz, Lorena Ruano, Álvaro Pérez-Barcia, Sergio Díaz-Tendero, Marcos Mandado, Juan J. Nogueira
MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations. J. Comput. Chem. 44 (4) (2023)
Álvaro Pérez-Barcia, Gustavo Cárdenas, Juan J. Nogueira, Marcos Mandado
Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis. J. Chem. Inf. Model. 63 (3) (2023)
Marta Queizán, Marta Sánchez-Lozano, Marcos Mandado, Jose M. Hermida-Ramón
A Highly Efficient Neutral Anion Receptor in Polar Environments by Synergy of Anion-π Interactions and Hydrogen Bonding. J. Chem. Inf. Model. 61 (9) (2021)
Marcos Mandado, Nicolás Ramos-Berdullas
Analyzing the electric response of molecular conductors using "electron deformation" orbitals and occupied-virtual electron transfer. J. Comput. Chem. 35 (17) (2014)
Nicolás Otero, Marcos Mandado
Chemical reactivity in the framework of pair density functional theories. J. Comput. Chem. 33 (13) (2012)
Marcos Mandado, M. Natália Dias Soeiro Cordeiro
On the stability of metal-aminoacid complexes in water based on water-ligand exchange reactions and electronic properties: Detailed study on iron-glycine hexacoordinated complexes. J. Comput. Chem. 31 (15) (2010)
Marcos Mandado, María J. González-Moa, Ricardo A. Mosquera
-center delocalization indices as descriptors of aromaticity in mono and poly heterocycles. J. Comput. Chem. 28 (1) (2007)
Marcos Mandado, María J. González-Moa, Ricardo A. Mosquera
-center electron delocalization indices: A study on polycyclic aromatic hydrocarbons. J. Comput. Chem. 28 (10) (2007)
Luis Lorenzo, María J. González-Moa, Marcos Mandado, Ricardo A. Mosquera
Do the Neighboring Residues in a Polypeptide Affect the Electron Distribution of an Amino Acid Significantly? A Quantitative Study Using the Quantum Theory of Atoms in Molecules (QTAIM). J. Chem. Inf. Model. 46 (5) (2006)