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Marcos Mandado
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- affiliation: University of Vigo, Department of Physical Chemistry, Spain
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2020 – today
- 2024
- [c1]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: 375-386 - 2023
- [j10]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): 516-533 (2023) - [j9]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): 882-897 (2023) - 2021
- [j8]Marta Queizán, Marta Sánchez-Lozano, Marcos Mandado, Jose Manuel 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): 4455-4461 (2021)
2010 – 2019
- 2019
- [j7]Sara Gil-Guerrero, Nicolás Otero, Marta Queizán, Marcos Mandado Alonso:
Potential Application of h-BNC Structures in SERS and SEHRS Spectroscopies: A Theoretical Perspective. Sensors 19(8): 1896 (2019) - 2014
- [j6]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): 1261-1269 (2014) - 2012
- [j5]Nicolás Otero, Marcos Mandado:
Chemical reactivity in the framework of pair density functional theories. J. Comput. Chem. 33(13): 1240-1251 (2012) - 2010
- [j4]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): 2735-2745 (2010)
2000 – 2009
- 2007
- [j3]Marcos Mandado, María J. González-Moa, Ricardo A. Mosquera:
QTAIM n-center delocalization indices as descriptors of aromaticity in mono and poly heterocycles. J. Comput. Chem. 28(1): 127-136 (2007) - [j2]Marcos Mandado, María J. González-Moa, Ricardo A. Mosquera:
Chemical graph theory and n-center electron delocalization indices: A study on polycyclic aromatic hydrocarbons. J. Comput. Chem. 28(10): 1625-1633 (2007) - 2006
- [j1]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): 2056-2065 (2006)
Coauthor Index
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