Fernando Ruipérez
Research Staff
Research Associate Professor
Simulaciones multiescala
Ingeniería y simulación de polimerización
Dr. Fernando Ruipérez obtained his PhD in Computational Chemistry from the Universidad Autonoma de Madrid, where he focused on the theoretical and computational study of molecular and solid-state systems using advanced quantum-chemical methods. He subsequently carried out postdoctoral research at the Technical University of Berlin and Stockholm University, working on computational studies of molecular systems relevant to nuclear technology. He then joined the Theoretical Chemistry Group at the University of the Basque Country (EHU), where he worked for three years.
In 2013, he moved to POLYMAT (Donostia-San Sebastian), leading the Quantum Chemistry section of the Simulations group, a position he continues to hold as Associate Researcher. In 2026, he was appointed Associate Professor (Profesor Titular de Universidad) in the Department of Physical Chemistry at EHU (Vitoria-Gasteiz).
His current research focuses on computational chemistry applied to materials design. His main research lines include the development of responsive materials based on novel dynamic covalent and non-covalent bonding strategies, with an emphasis on reaction mechanisms and the discovery of new dynamic chemistries, as well as the rational design of catalysts for polymerization processes and small-molecule activation.
He has been principal investigator of several competitive projects and has participated in 17 national and international research initiatives, including Horizon 2020 ITN and FP7 programmes. He is currently involved in the IKUR HPC & AI strategy through a co-supervised doctoral project with the Donostia International Physics Center.
Quantum-Chemical Study for Understanding the Low Incorporationof 2-Methylen-1,3-Dioxepane (MDO) in Radical Ring-Opening Copolymerizationwith Vinyl Monomers
M. Irigoyen, A. Marchand, X. de Pariza, T. Melchin, A. Barquero, J. Matxain, H. Sardon, J.R. Leiza and F. Ruiperez
An insight into the monomeric isomerism in the polymerization of glycidol with B(C6F5)3: A DFT study of the initiation, propagation and cyclization steps
X. Gastearena, F. Ruipérez, F. Barroso-Bujans, A. Lam and J. Matxain
Polymer-metal oxide interfaces in XHNBR/PA6 blends: computational insights toward sustainable crosslinking
U. Calvo, J. Matxain, J. Egurrola, A. Burgoa and F. Ruipérez
Dynamic exchange in vinylogous urethane vitrimers: computational and experimental approaches to screen structure–property relationships of dynamic bonds
Teotonico J., Ruipérez F. and Ballard N.
Exploring N2 activation using novel Lewis acid/base pairs: computational insight into frustrated Lewis pair reactivity
X. Gastearena, J. Matxain and F. Ruipérez
Computational Analysis of the Lewis Acid-Catalyzed Zwitterionic Ring-Expansion Polymerization (ZREP) of Monosubstituted Ethylene Oxide
X. Gastearena, F. Barroso-Bujans, F. Ruipérez and J. Matxain
Introduction of 9-Bromo-9-Borafluorene Scaffold Into Deep Blue Emitting p-Conjugated Polymers
J. Teotonico, D. Mantione, K. Hollister, H. Sardon, N. Ballard, F. Ruipérez, R. Gilliard and F. Vidal
Dual Lewis Acid–Base Molecular Cages Facilitate Cooperative N2 Activation: Insights from Theory
H. Nose and F. Ruipérez
An integrated experimental and theoretical approach to probe Cr(vi) uptake using decorated halloysite nanotubes for efficient water treatment
S. Ahmad Shah, S. Zulfiqar, F. Ruipérez, M. Rafique, M. Iqbal, M. Forrester, M. Sarwar (Late) and E. Cochran
Tuning Reprocessing Temperature of Aliphatic Polyurethane Networks by Alkoxyamine Selection
F. Elizalde, V. Pertici, R. Aguirresarobe, M. Ximenis, G. Vozzolo, L. Lezama, F. Ruipérez, D. Gigmes and H. Sardon
Bio-Based Polyhydroxyanthraquinones as High-Voltage Organic Electrode Materials for Batteries
T. Lap, N. Goujon, D. Mantione, F. Ruiperez and D. Mecerreyes
Shedding light on the microstructural differences of polymer latexes synthesized from bio-based and oil-based C8 acrylate isomers
S. Hamzehlou, A. Barquero, A. Agirre, F. Ruipérez and J.R. Leiza
A combined computational and experimental study of metathesis and nucleophile-mediated exchange mechanisms in boronic ester-containing vitrimers
J. Teotonico, D. Mantione, L. Ballester-Bayarri, M. Ximenis, H. Sardon, N. Ballard and F. Ruipérez
Aging Effect of Catechol Redox Polymer Nanoparticles for Hybrid Supercapacitors
A. Gallastegui, O. Camara, D. Minudri, N. Goujon, N. Patil, F. Ruiperez, R. Marcilla and D. Mecerreyes
Fundamental Insights into Free-Radical Polymerization in the Presence of Catechols and Catechol-Functionalized Monomers
N. Jimenez, F. Ruiperez, E. Roman, J. Asua and N. Ballard
Combined DFT and MD Simulation Protocol to Characterize Self-Healing Properties in Disulfide-Containing Materials: Polyurethanes and Polymethacrylates as Case Studies
M. Irigoyen, J. Matxain and F. Ruipérez
Computational study of the transamination reaction in vinylogous acyls: Paving the way to design vitrimers with controlled exchange kinetics
S. Hamzehlou and F. Ruipérez
Experimental and theoretical study of the effect of different functionalities of graphene oxide/polymer composites on selective CO2 capture
B. Stankovic, I. Barbarin, O. Sanz, R. Tomovska and F. Ruipérez
Novel imino- and aryl-sulfonate based photoacid generators for the cationic ring-opening polymerization of epsilon-caprolactone
X. de Pariza, E. Jara, N. Zivic, F. Ruiperez, T. Long and H. Sardon
Theoretical characterization of new frustrated lewis pairs for responsive materials
M. Galdeano, F. Ruipérez and J. Matxain
Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation Energies
V. Postils, F. Ruipérez and D. Casanova
Ionic inter-particle complexation effect on the performance of waterborne coatings
M. Argaiz, F. Ruipérez, M. Aguirre and R. Tomovska
Nearly Perfect 3D Structures Obtained by Assembly of Printed Parts of Polyamide lonene Self-Healing Elastomer
K. O'Harra, N. Sadaba, M. Irigoyen, F. Ruiperez, R. Aguirresarobe, H. Sardon and J. Bara
Proton trap effect on catechol-pyridine redox polymer nanoparticles as organic electrodes for lithium batteries
A. Gallastegui, D. Minudri, N. Casado, N. Goujon, F. Ruiperez, N. Patil, C. Detrembleur, R. Marcilla and D. Mecerreyes
Selective Organocatalytic Preparation of Trimethylene Carbonate from Oxetane and Carbon Dioxide
J. Huang, C. Jehanno, J. Worch, F. Ruiperez, H. Sardon, A. Dove and O. Coulembier
Synthesis of Functionalized Cyclic Carbonates through Commodity Polymer Upcycling
C. Jehanno, J. Demarteau, D. Mantione, M. Arno, F. Ruiperez, J. Hedrick, A. Dove and H. Sardon
Understanding the emulsion copolymerization kinetics of vinyl acetate and vinyl silanes
A. Barquero, F. Ruiperez, Maria J. BARANDIARAN and J.R. Leiza
Thioxanthone-Based Photobase Generators for the Synthesis of Polyurethanes via the Photopolymerization of Polyols and Polyisocyanates
N. Zivic, N. Sadaba, N. Almandoz, F. Ruiperez, D. Mecerreyes and H. Sardon
Selective Chemical Upcycling of Mixed Plastics Guided by a Thermally Stable Organocatalyst
C. Jehanno, J. Demarteau, D. Mantione, M. Arno, F. Ruipérez, J. Hedrick, A. Dove and H. Sardon
Benzoic Acid as an Efficient Organocatalyst for the Statistical Ring-Opening Copolymerization of epsilon-Caprolactone and L-Lactide: A Computational Investigation
C. Jehanno, L. Mezzasalma, H. Sardon, F. Ruiperez, O. Coulembier and D. Taton
Effect of Molecular Structure in the Chain Mobility of Dichalcogenide-Based Polymers with Self-Healing Capacity.
M. Irigoyen, J. Matxain and F. Ruiperez
Effect of Regioisomerism on Processability and Mechanical Properties of Amine/Urea Exchange Based Poly(urea-urethane) Vitrimers
A. Erice, I. Azcune, A. de Luzuriaga, F. Ruiperez, M. Irigoyen, J. Matxain, J. Asua, H. Grande and A. Rekondo
Pyridinium Containing Amide Based Polymeric Ionic Liquids for CO2/CH4 Separation
S. Zulfiqar, D. Mantione, O. El Tall, F. Ruiperez, M. Sarwar, A. Rothenberger and D. Mecerreyes
Rational Study of DBU Salts for the CO2 Insertion into Epoxides for the Synthesis of Cyclic Carbonates
N. Fanjul-Mosteirin, C. Jehanno, F. Ruiperez, H. Sardon and A. Dove
How cyclic chain topology can reduce the crystallization rate of poly(3-hexylthiophene) and promote the formation of liquid crystalline phases in comparison with linear analogue chains
J. Maiz, G. Liu, F. Ruiperez, N. Delbosc, O. Coulembier, D. Wang and A.J. Müller
In situ Investigations of a Proton Trap Material: A PEDOT-Based Copolymer with Hydroquinone and Pyridine Side Groups Having Robust Cyclability in Organic Electrolytes and Ionic Liquids
L. Akerlund, R. Emanuelsson, G. Hernandez, F. Ruiperez, N. Casado, D. Brandell, M. Stromme, D. Mecerreyes and M. Sjodin
Perovskite Solar Cells Based on Oligotriarylamine Hexaarylbenzene as Hole-Transporting Materials
M. Shasti, S. Volker, S. Collavini, S. Valero, F. Ruiperez, A. Mortezaali, S. Zakeeruddin, M. Gratzel, A. Hagfeldt and J.L. DELGADO
Improvement of the electrochemical and singlet fission properties of anthraquinones by modification of the diradical character
D. Lopez-Carballeira, M. Zubiria, D. Casanova and F. Ruiperez
Copolymerization of (meth)acrylates with vinyl aromatic macromonomers: understanding the mechanism of retardation on the kinetics with acrylates
M. Bandiera, S. Hamzehlou, F. Ruiperez, M. Aguirre, R. Balk, Maria J. BARANDIARAN and J.R. Leiza
Diselenide Bonds as an Alternative to Outperform the Efficiency of Disulfides in Self-Healing Materials
M. Irigoyen, A. Fernandez, A. Ruiz, F. Ruiperez and J. Matxain
Why can Dispolreg 007 control the nitroxide mediated polymerization of methacrylates?
A. Simula, F. Ruiperez, N. Ballard, J.R. Leiza, S. van Es and J. Asua
Probing the structures and bonding of auropolyynes, Au (C C)(n) Au- (n=1-3), using high-resolution photoelectron imaging
I. Leon, F. Ruiperez, J. Ugalde and L. Wang
Supramolecular-Enhanced Charge Transfer within Entangled Polyamide Chains as the Origin of the Universal Blue Fluorescence of Polymer Carbon Dots
L. Vallan, E. Urriolabeitia, F. Ruiperez, J. Matxain, R. Canton-Vitoria, N. Tagmatarchis, A. Benito and W. Maser
Potential Use of Squarates and Croconates as Singlet Fission Sensitizers
D. Lopez-Carballeira, D. Casanova and F. Ruiperez
Fullerene-Based Materials as Hole-Transporting/Electron-Blocking Layers: Applications in Perovskite Solar Cells
S. Volker, M. Valles-Pelarda, J. Pascual, S. Collavini, F. Ruiperez, E. Zuccatti, L. Hueso, R. Tena-Zaera, I. Mora-Sero and J.L. DELGADO
Reprocessable and recyclable crosslinked poly(urea-urethane)s based on dynamic amine/urea exchange
A. Erice, A. de Luzuriaga, J. Matxain, F. Ruiperez, J. Asua, H. Grande and A. Rekondo
Organocatalysed depolymerisation of PET in a fully sustainable cycle using thermally stable protic ionic salt
C. Jehanno, I. Flores, A. Dove, A.J. Müller, F. Ruiperez and H. Sardon
Sulfenamides as Building Blocks for Efficient Disulfide-Based Self-Healing Materials. A Quantum Chemical Study
F. Ruiperez, M. Galdeano, E. Gimenez and J. Matxain
Theoretical design of conjugated diradicaloids as singlet fission sensitizers: quinones and methylene derivatives
D. Lopez-Carballeira, D. Casanova and F. Ruiperez
H+ Hydrogen Bonds and Their Lithium and Gold Analogues: MP2 and CASPT2 Calculations
S. Grabowski and F. Ruiperez
The role of non-covalent interactions in the self-healing mechanism of disulfide-based polymers
E. Formoso, J. Asua, J. Matxain and F. Ruiperez
Aromatic diselenide crosslinkers to enhance the reprocessability and self-healing of polyurethane thermosets
X. An, R. Aguirresarobe, L. Irusta, F. Ruiperez, J. Matxain, X. Pan, N. Aramburu, D. Mecerreyes, H. Sardon and J. Zhu
Singlet open-shell diradical nature and redox properties of conjugated carbonyls: a quantum chemical study
D. LOPEZ and F. Ruiperez
Sustainable Poly(lonic Liquids) for CO2 Capture Based on Deep Eutectic Monomers
M. Isik, S. Zulfiqar, F. Edhaim, F. Ruiperez, A. Rothenberger and D. Mecerreyes
Probing the electronic structure and Au-C chemical bonding in AuCn- and AuCnH- (n=2, 4, and 6) using high-resolution photoelectron spectroscopy
I. Leon, F. Ruiperez, J. Ugalde and L. Wang
On the Termination Mechanism in the Radical Polymerization of Acrylates
Ballard N, Hamzehlou S, F. Ruiperez and J. Asua
Innovative Poly(Ionic Liquid)s by the Polymerization of Deep Eutectic Monomers
Isik M, Ruiperez F, Sardon H, Gonzalez A, Zulfiqar S and Mecerreyes D
Nanoporous amide networks based on tetraphenyladamantane for selective CO2 capture
S. Zulfiqar, D. Mantione, O. El Tall, M. Sarwar, F. Ruiperez, A. Rothenberger and D. Mecerreyes
Dihydrogen bond interactions as a result of H-2 cleavage at Cu, Ag and Au centres
Grabowski SJ and Ruipérez F
Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals
D. Lopez-Carballeira and F. Ruiperez
Design of new disulfide-based compounds for the improvement of self-healing materials
J. Matxain, J. Asua and F. Ruiperez
Room temperature synthesis of non-isocyanate polyurethanes (NIPUs) using highly reactive N-substituted 8-membered cyclic carbonates
A. YUEN, A. Bossion, F. Ruiperez, M. Isik, D. Mecerreyes and H. Sardon
Design of new disulfide-based organic compounds for the improvement of self-healing materials
Matxain JM, J. Asua and Ruipérez F
Transient mechanochromism in epoxy vitrimer composites containing aromatic disulfide crosslinks
A. Ruiz de Luzuriaga, J. Matxain, F. Ruiperez, R. Martin, J. Asua, G. Cabanero and I. Odriozola
Performance of PNOF6 for Hydrogen Abstraction Reactions
Lopez X, Piris M, Ruipérez F and Ugalde JM
The Electronic Structure of the Al-3(-) Anion: Is it Aromatic?
J. Mercero, E. Matito, F. Ruiperez, I. Infante, X. Lopez and J. Ugalde
Experimental and Computational Studies of Ring-Opening Polymerization of Ethylene Brassylate Macrolactone and Copolymerization with epsilon-Caprolactone and TBD-Guanidine Organic Catalyst
A. Pascual, H. Sardon, F. Ruiperez, R. Gracia, P. Sudam, A. Veloso and D. Mecerreyes
Determining the effect of side reactions on product distributions in RAFT polymerization by MALDI-TOF MS
A. Veloso, W. Garcia, A. Agirre, N. Ballard, F. Ruiperez, José C. DE LA CAL and J. Asua
Organocatalyzed Synthesis of Aliphatic Polyesters from Ethylene Brassy late: A Cheap and Renewable Macrolactone
A. Pascual, H. Sardon, A. Veloso, F. Ruiperez and D. Mecerreyes
Kimika kuantikoaren erabilera materialen zientzian: polimerizazio-erreakzioetatik trantsizio-metalen agregatuetara
A. PASCUAL, A. VELOSO FERNÁNDEZ, H. SARDON MUGURUZA, J. Ugalde, I. Infante, D. MECERREYES MOLERO and F. RUIPEREZ CILLAN
Aluminum in biological environment. A computational approach
J. Mujika, E. Rezabal, J. Mercero, F. RUIPEREZ CILLAN, D. Costa, J. Ugalde and X. Lopez
Experimental Evidence Shedding Light on the Origin of the Reduction of Branching of Acrylates in ATRP
N. Ballard, M. Salsamendi, J. Ignacio Santos, F. Ruiperez, J.R. Leiza and J. Asua
