Automatic characterization of drug/amino acid interactions by energy decomposition analysis von Ruano, Lorena, Mandado, Marcos, Nogueira, Juan J.

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Confinement on the optical response in h-BNCs: Towards highly efficient SERS-active 2D substrates von Mandado, Marcos, Ramos-Berdullas, Nicolás

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Potential Application of h-BNC Structures in SERS and SEHRS Spectroscopies: A Theoretical Perspective von Gil-Guerrero, Sara, Otero, Nicolás, Queizán, Marta, Mandado Alonso, Marcos

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Clar Goblet and Aromaticity Driven Multiradical Nanographenes von Gil‐Guerrero, Sara, Melle‐Franco, Manuel, Peña‐Gallego, Ángeles, Mandado, Marcos

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Analyzing the electric response of molecular conductors using "electron deformation" orbitals and occupied-virtual electron transfer von Mandado, Marcos, Ramos-Berdullas, Nicolás

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Electronic Properties of p-Xylylene and p-Phenylene Chains Subjected to Finite Bias Voltages: A New Highly Conducting Oligophenyl Structure von Ramos-Berdullas, Nicolas, Mandado, Marcos

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Transmission channels in the time‐energy uncertainty relation approach to molecular conductance: Symmetry rules for the electron transport in molecules von Ramos‐Berdullas, Nicolás, Gil‐Guerrero, Sara, Mandado, Marcos

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Assessing the Reversed Exponential Decay of the Electrical Conductance in Molecular Wires: The Undeniable Effect of Static Electron Correlation von Gil-Guerrero, Sara, Peña-Gallego, Ángeles, Ramos-Berdullas, Nicolás, Martín Pendás, Ángel, Mandado, Marcos

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On the Permeation of Polychlorinated Dibenzodioxins and Dibenzofurans through Lipid Membranes: Classical MD and Hybrid QM/MM-EDA Analysis von Alvarado, Raúl, Cárdenas, Gustavo, Nogueira, Juan J, Ramos-Berdullas, Nicolás, Mandado, Marcos

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Simulating the Detection of Dioxin-like Pollutants with 2D Surface-Enhanced Raman Spectroscopy Using h-BNC Substrates von Alvarado, Raúl, Otero, Nicolás, Mandado, Marcos, Ramos-Berdullas, Nicolás

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Ruthenium–Platinum Catalysts and Direct Methanol Fuel Cells (DMFC): A Review of Theoretical and Experimental Breakthroughs von Moura, Ana, Fajín, José, Mandado, Marcos, Cordeiro, Maria

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Chemical reactivity in the framework of pair density functional theories von Otero, Nicolás, Mandado, Marcos

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Resonance assisted electron transport in oligophenyl conductors von Ramos-Berdullas, Nicolás, Ferro-Costas, David, Mandado, Marcos

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Aromaticity of Closed-Shell Charged Polybenzenoid Hydrocarbons von Ramos-Berdullas, Nicolás, Radenković, Slavko, Bultinck, Patrick, Mandado, Marcos

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Electron Density Based Partitioning Scheme of Interaction Energies von Mandado, Marcos, Hermida-Ramón, José M

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How Does Aromaticity Rule the Thermodynamic Stability of Hydroporphyrins? von Otero, Nicolás, Fias, Stijn, Radenković, Slavko, Bultinck, Patrick, Graña, Ana M., Mandado, Marcos

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Determination of London Susceptibilities and Ring Current Intensities using Conjugated Circuits von Mandado, Marcos

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Theoretical basis for the correlation between energetic, magnetic, and electron density criteria of aromaticity: definition of molecular circuit electric conductance von Mandado, Marcos

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Interpretation of exchange and correlation using natural orbital CI expansions von Mandado, Marcos

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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 von Mandado, Marcos, Cordeiro, M. Natália D.S

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