Publications by authors named "Marcos Mandado"

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Decoding the Architecture of Molecular Diodes: Rational Design for Ideal Rectification.
Sara Gil-Guerrero, Nicolás Ramos-Berdullas, Marcos Mandado

Molecules· July 2025

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α/β Conflicting Aromaticity Under the Microscope: Study of Pro-Aromatic Radicals.
Raúl Lago-Saavedra, Ignacio Pérez-Juste, Marcos Mandado

Chemphyschem· April 2025

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Molecular Graphene Nanoribbon Junctions.
Mauro Marongiu, Tracy Ha, Sara Gil-Guerrero, Kavita Garg, Marcos Mandado

J Am Chem Soc· February 2024

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Metastable Charged Dimers in Organometallic Species: A Look into Hydrogen Bonding between Metallocene Derivatives.
Carlos Martín-Fernández, Maxime Ferrer, Ibon Alkorta, M Merced Montero-Campillo, José Elguero, Marcos Mandado

Inorg Chem· October 2023

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MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations.
Gustavo Cárdenas, Jesús Lucia-Tamudo, Henar Mateo-delaFuente, Vito F Palmisano, Nuria Anguita-Ortiz, Marcos Mandado

J Comput Chem· February 2023

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Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis.
Álvaro Pérez-Barcia, Gustavo Cárdenas, Juan J Nogueira, Marcos Mandado

J Chem Inf Model· February 2023

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

Membranes (Basel)· December 2022

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

Spectrochim Acta A Mol Biomol Spectrosc· February 2022

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A Highly Efficient Neutral Anion Receptor in Polar Environments by Synergy of Anion-π Interactions and Hydrogen Bonding.
Marta Queizán, Marta Sánchez-Lozano, Marcos Mandado, Jose M Hermida-Ramón

J Chem Inf Model· September 2021

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Characterization of cisplatin/membrane interactions by QM/MM energy decomposition analysis.
Gustavo Cárdenas, Álvaro Pérez-Barcia, Marcos Mandado, Juan J Nogueira

Phys Chem Chem Phys· September 2021

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Tracking the Transition from Pericyclic to Pseudopericyclic Reaction Mechanisms Using Multicenter Electron Delocalization Analysis: The [1,3] Sigmatropic Rearrangement.
Álvaro Pérez-Barcia, Ángeles Peña-Gallego, Marcos Mandado

J Phys Chem A· September 2021

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The effect of spin polarization on the electron transport of molecular wires with diradical character.
Nicolás Ramos-Berdullas, Sara Gil-Guerrero, Ángeles Peña-Gallego, Marcos Mandado

Phys Chem Chem Phys· February 2021

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

Chemistry· December 2020

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

Nano Lett· October 2019

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Both chemical and crystalline phase configuration influence the molecular features of humic acids in humic-calcium-phosphates fertilizers.
Roberto Baigorri, Javier Erro, Óscar Urrutia, José Manuel Martinez, Marcos Mandado

RSC Adv· August 2019

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Anti-ohmic single molecule electron transport: is it feasible?
Sara Gil-Guerrero, Nicolás Ramos-Berdullas, Ángel Martín Pendás, Evelio Francisco, Marcos Mandado

Nanoscale Adv· May 2019

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A new method to analyze and understand molecular linear and nonlinear optical responses via field-induced functions: a straightforward alternative to sum-over-states (SOS) analysis.
Nicolás Otero, Panaghiotis Karamanis, Marcos Mandado

Phys Chem Chem Phys· March 2019

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A computational study of the interaction of graphene structures with biomolecular units.
Diego López Carballeira, Nicolás Ramos-Berdullas, Ignacio Pérez-Juste, José Luis Cagide Fajín, M Natália D S Cordeiro, Marcos Mandado

Phys Chem Chem Phys· June 2016

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Tunable aromaticity in bicalicenes.
Marcos Mandado, Nicolás Ramos-Berdullas

Phys Chem Chem Phys· July 2015

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Theoretical study of the adsorption of aromatic units on carbon allotropes including explicit (empirical) DFT dispersion corrections and implicitly dispersion-corrected functionals: the pyridine case.
Nicolás Ramos-Berdullas, Ignacio Pérez-Juste, Christian Van Alsenoy, Marcos Mandado

Phys Chem Chem Phys· January 2015

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Theoretical vibrational Raman and surface-enhanced Raman scattering spectra of water interacting with silver clusters.
Marta Sanchéz-Lozano, Marcos Mandado, Ignacio Pérez-Juste, Jose M Hermida-Ramón

Chemphyschem· December 2014

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

J Comput Chem· June 2014

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Revisiting the Calculation of I/V Profiles in Molecular Junctions Using the Uncertainty Principle.
Nicolás Ramos-Berdullas, Marcos Mandado

J Phys Chem A· May 2014

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Structural characterization of anion-calcium-humate complexes in phosphate-based fertilizers.
Roberto Baigorri, Oscar Urrutia, Javier Erro, Marcos Mandado, Ignacio Pérez-Juste

ChemSusChem· July 2013

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Aromaticity of closed-shell charged polybenzenoid hydrocarbons.
Nicolás Ramos-Berdullas, Slavko Radenković, Patrick Bultinck, Marcos Mandado

J Phys Chem A· June 2013

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