Marcos Mandado

12 papers Journal 10Unranked 2
YearRankTypeTitle / Venue / Authors
2026 J jnl
Unravelling the Role Played by Non-covalent Interactions in the Action Mechanism of PCDDs within Cells.
J. Chem. Inf. Model.
Lorena Ruano, Álvaro Pérez-Barcia, Vito F. Palmisano, Juan J. Nogueira, Marcos Mandado, Nicolás Ramos-Berdullas
2025 — conf
On the Mechanism Responsible of the Varying Adsorption Affinities of CO
ICCSA (Workshops 12)
Yusuf Bramastya Apriliyanto, Luca Mancini, Noelia Faginas Lago, Marcos Mandado
2024 — conf
EDA-NCI: A Scientific Software to Investigate Non-covalent Interactions Combining Classical Dynamic Simulations and QM/MM Calculations.
ICCSA (Workshops 9)
Marcos Mandado, Nicolás Ramos-Berdullas
2023 J jnl
Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis.
J. Chem. Inf. Model.
Álvaro Pérez-Barcia, Gustavo Cárdenas, Juan J. Nogueira, Marcos Mandado
2023 J jnl
MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations.
J. Comput. Chem.
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
2021 J jnl
A Highly Efficient Neutral Anion Receptor in Polar Environments by Synergy of Anion-π Interactions and Hydrogen Bonding.
J. Chem. Inf. Model.
Marta Queizán, Marta Sánchez-Lozano, Marcos Mandado, Jose Manuel Hermida-Ramón
2014 J jnl
Analyzing the electric response of molecular conductors using "electron deformation" orbitals and occupied-virtual electron transfer.
J. Comput. Chem.
Marcos Mandado, Nicolás Ramos-Berdullas
2012 J jnl
Chemical reactivity in the framework of pair density functional theories.
J. Comput. Chem.
Nicolás Otero, Marcos Mandado
2010 J jnl
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.
Marcos Mandado, M. Natália Dias Soeiro Cordeiro
2007 J jnl
Chemical graph theory and
J. Comput. Chem.
Marcos Mandado, María J. González-Moa, Ricardo A. Mosquera
2007 J jnl
QTAIM
J. Comput. Chem.
Marcos Mandado, María J. González-Moa, Ricardo A. Mosquera
2006 J jnl
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.
Luis Lorenzo, María J. González-Moa, Marcos Mandado, Ricardo A. Mosquera