Publications by authors named "Xavier Lopez"

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Bioactivity of Decavanadate Compounds: Can Their and Effects Be Assessed in a Simple Manner?
João Costa Pessoa, Rim Zarroug, Nádia Ribeiro, Isabel Correia, Leonor Corte-Real

Inorg Chem· October 2025

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Synthesis, crystal structure, computational and solution studies of a new phosphotetradecavanadate salt. Assessment of its effect on U87 glioblastoma cells.
Rim Zarroug, Wassim Moslah, Najet Srairi-Abid, Beñat Artetxe, Albert Masip-Sánchez

J Inorg Biochem· August 2025

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DESC: An Automated Strategy to Efficiently Account for Dynamic Environment Effects in Solution.
Albert Masip-Sánchez, Josep M Poblet, Xavier López

J Chem Theory Comput· March 2025

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Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes.
Xavier López, Aitor Sánchez-Mansilla, Carmen Sousa, Tjerk P Straatsma, Ria Broer

J Phys Chem A· December 2023

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Electrocatalytic Reduction of Dinitrogen to Ammonia with Water as Proton and Electron Donor Catalyzed by a Combination of a Tri-ironoxotungstate and an Alkali Metal Cation.
Avra Tzaguy, Albert Masip-Sánchez, Liat Avram, Albert Solé-Daura, Xavier López

J Am Chem Soc· September 2023

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Non-orthogonal Configuration Interaction Study on the Effect of Thermal Distortions on the Singlet Fission Process in Photoexcited Pure and B,N-Doped Pentacene Crystals.
Xavier López, Tjerk P Straatsma, Aitor Sánchez-Mansilla, Coen de Graaf

J Phys Chem C Nanomater Interfaces· August 2023

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Hybrid Molecular Magnets with Lanthanide- and Countercation-Mediated Interfacial Electron Transfer between Phthalocyanine and Polyoxovanadate.
Irina Werner, Jan Griebel, Albert Masip-Sánchez, Xavier López, Karol Załęski

Inorg Chem· March 2023

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New phosphotetradecavanadate hybrids: crystal structure, DFT analysis, stability and binding interactions with bio-macromolecules.
Rim Zarroug, Beñat Artetxe, Brahim Ayed, Xavier López, Nádia Ribeiro

Dalton Trans· May 2022

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Insights from Adsorption and Electron Modification Studies of Polyoxometalates on Surfaces for Molecular Memory Applications.
Marco Moors, Jonas Warneke, Xavier López, Coen de Graaf, Bernd Abel

Acc Chem Res· September 2021

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Gating the conductance of extended metal atom chains: a computational analysis of Ru(dpa)(NCS) and [Ru(npa)(NCS)].
Mariano Spivak, Coen de Graaf, Vaida Arcisauskaite, Xavier López

Phys Chem Chem Phys· July 2021

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Computational study of the staircase molecular conductivity of polyoxovanadates adsorbed on Au(111).
Almudena Notario-Estévez, Xavier López, Coen de Graaf

Dalton Trans· April 2021

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Tuning Photoinduced Electron Transfer in POM-Bodipy Hybrids by Controlling the Environment: Experiment and Theory.
Georgios Toupalas, Joshua Karlsson, Fiona A Black, Albert Masip-Sánchez, Xavier López

Angew Chem Int Ed Engl· March 2021

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Modification of the Hybrid Anatomic Technique for Anterior Cruciate Ligament Reconstruction in Pediatric Patients.
Juan Ignacio Erquicia, Maximiliano Ibañez, Ricardo Espinoza-Von Bischhoffshausen, Gabriel Acuña, Xavier Pelfort Lopez

Arthrosc Tech· January 2021

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How Does the Redox State of Polyoxovanadates Influence the Collective Behavior in Solution? A Case Study with [I@VO] ( q = 3, 5, 7, 11, and 13).
Albert Solé-Daura, Almudena Notario-Estévez, Jorge J Carbó, Josep M Poblet, Coen de Graaf

Inorg Chem· March 2019

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Trends in the Bond Multiplicity of Cr, Cr, and CrM (M = Zn, Ni, Fe, Mn) Complexes Extracted from Multiconfigurational Wave Functions.
Mariano Spivak, Xavier López, Coen de Graaf

J Phys Chem A· February 2019

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Addressing Multiple Resistive States of Polyoxovanadates: Conductivity as a Function of Individual Molecular Redox States.
Oliver Linnenberg, Marco Moors, Almudena Notario-Estévez, Xavier López, Coen de Graaf

J Am Chem Soc· December 2018

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Bicapped Keggin polyoxomolybdates: discrete species and experimental and theoretical investigations on the electronic delocalization in a chain compound.
William Salomon, Eric Rivière, Xavier López, Nicolas Suaud, Pierre Mialane

Dalton Trans· August 2018

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Decoding the role of encapsulated ions in the electronic and magnetic properties of mixed-valence polyoxovanadate capsules {X@VO} (X = ClO, SCN, VOF): a combined theoretical approach.
Almudena Notario-Estévez, Piotr Kozłowski, Oliver Linnenberg, Coen de Graaf, Xavier López

Phys Chem Chem Phys· July 2018

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Preparation of Preyssler-type Phosphotungstate with One Central Potassium Cation and Potassium Cation Migration into the Preyssler Molecule to form Di-Potassium-Encapsulated Derivative.
Akio Hayashi, Muh Nur Khoiru Wihadi, Hiromi Ota, Xavier López, Katsuya Ichihashi

ACS Omega· February 2018

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Reconciling the valence state with magnetism in mixed-valent polyoxometalates: the case of a {VOF@VO} cluster.
Piotr Kozłowski, Almudena Notario-Estévez, Coen de Graaf, Xavier López, Kirill Yu Monakhov

Phys Chem Chem Phys· November 2017

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Mixed-Metal Hybrid Polyoxometalates with Amino Acid Ligands: Electronic Versatility and Solution Properties.
Fateme Akhlaghi Bagherjeri, Michele Vonci, Edward A Nagul, Chris Ritchie, Robert W Gable

Inorg Chem· December 2016

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Encapsulation of Two Potassium Cations in Preyssler-Type Phosphotungstates: Preparation, Structural Characterization, Thermal Stability, Activity as an Acid Catalyst, and HAADF-STEM Images.
Akio Hayashi, Hiromi Ota, Xavier López, Norihito Hiyoshi, Nao Tsunoji

Inorg Chem· November 2016

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Preparation of α1- and α2-isomers of mono-Ru-substituted Dawson-type phosphotungstates with an aqua ligand and comparison of their redox potentials, catalytic activities, and thermal stabilities with Keggin-type derivatives.
Kensuke Nishiki, Naoya Umehara, Yusuke Kadota, Xavier López, Josep M Poblet

Dalton Trans· March 2016

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Accurate calculation of (31)P NMR chemical shifts in polyoxometalates.
Magda Pascual-Borràs, Xavier López, Josep M Poblet

Phys Chem Chem Phys· April 2015

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Accuracy of embedded fragment calculation for evaluating electron interactions in mixed valence magnetic systems: study of 2e-reduced lindqvist polyoxometalates.
Nicolas Suaud, Xavier López, Nadia Ben Amor, Nuno A G Bandeira, Coen de Graaf

J Chem Theory Comput· February 2015

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