-
Authors: A. Ugartemendia, R. M. Bergua, J. M. Mercero, E. Jimenez-Izal
Title: Boosting synergistic effects between PtGe nanoalloys and 2D materials for PEMFC applications
Journal: International Journal of Hydrogen Energy
Volume: 89
Pages: 233–253
Year: 2024
DOI: 10.1016/j.ijhydene.2024.09.279
-
Authors: M. Piris, X. Lopez, J. M. Ugalde
Title: Time-Resolved Chemical Bonding Structure Evolution by Direct-Dynamics Chemical Simulations
Journal: J. Phys. Chem. Lett.
Volume: 15
Pages: 12138−12143
Year: 2024
DOI: 10.1021/acs.jpclett.4c03010
-
Authors: R. A. Boto, A. Cebreiro-Gallardo, R. E. Menchón, D. Casanova
Title: Electron–Spin Relaxation in Boron-Doped Graphene Nanoribbons
Journal: J. Chem. Theory Comput.
Volume: 20
Pages: 9906–9916
Year: 2024
DOI: 10.1021/acs.jctc.4c00933
-
Authors: C. Magne, S. Streckaite, R. A. Boto, E. Domínguez-Ojeda, M. Gromova, A. Echeverri, F. S. Brigiano, M-H. Ha-Thi, M. Fanckevičius, V. Jašinskas, A. Quaranta, A. A. Pascal, M. Koepf, D. Casanova, T. Pino, B. Robert, J. Contreras-García, D. Finkelstein-Shapiro, V. Gulbinas, M. J.Llansola-Portoles
Title: Perylene-derivative singlet exciton fission in water solution
Journal: Chem. Sci.
Volume: 15
Pages: 17831-17842
Year: 2024
DOI: 10.1039/D4SC04732J
-
Authors: M. Piris
Title: Exploring the potential of natural orbital functionals
Journal: Chem. Sci.
Volume: 15
Pages: 17284-17291
Year: 2024
DOI: 10.1039/D4SC05810K
-
Authors: Escayola S., Labella J., Szczepanik D.W., Poater A., Torres T., Solà M., Matito E.
Title: From (Sub)Porphyrins to (Sub)Phthalocyanines: Aromaticity Signatures in the UV-Vis Absorption Spectra.
Journal: Inorg. Chem.
Volume: 63
Pages: 18251-18262
Year: 2024
DOI: 10.1021/acs.inorgchem.4c03139
-
Authors: Fabian Hink, Julen Aduriz-Arrizabalaga, Xabier Lopez, Hiroaki Suga, David De Sancho, Joseph M. Rogers
Title: Mixed Stereochemistry Macrocycle Acts as a Helix-Stabilizing Peptide N-Cap
Journal: J. Am. Chem. Soc.
Volume: 146
Pages: 24348–24357
Year: 2024
DOI: 10.1021/jacs.4c05378
-
Authors: Pablo Iruzubieta, Alberto Damborenea, Mihaela Ioghen, Simon Bajew, Roberto Fernandez-Torrón, Ana Töpf, Álvaro Herrero-Reiriz, Diana Epure, Katharina Vill, Aurelio Hernández-Laín, María Manterola, Mikel Azkargorta, Oihane Pikatza-Menoio, Laura Pérez-Fernandez, Mikel García-Puga, Gisela Gaina, Alexandra Bastian, Ioana Streata, Maggie C Walter, Wolfgang Müller-Felber, Simone Thiele, Saioa Moragón, Nerea Bastida-Lertxundi, Aitziber López-Cortajarena, Felix Elortza, Gorka Gereñu, Sonia Alonso-Martin, Volker Straub, David de Sancho, Raluca Teleanu, Adolfo López de Munain, Lorea Blázquez
Title: Biallelic variants in SNUPN cause a limb girdle muscular dystrophy with myofibrillar-like features
Journal: Brain
Volume: 147
Pages: 2867–2883
Year: 2024
DOI: 10.1093/brain/awae046
-
Authors: HH. Cho, S. Gorgon, G. Londi, S. Giannini, C. Cho, P. Ghosh, C. Tonnelé, D. Casanova , Y. Olivier, T. K. Baikie, F. Li, D. Beljonne, N. C. Greenham, R. H. Friend and E. W. Evans
Title: Efficient near-infrared organic light-emitting diodes with emission from spin doublet excitons
Journal: Nature Photonics
Volume: 18
Pages: 905–912
Year: 2024
DOI: 10.1038/s41566-024-01458-3
-
Authors: J. Owona, D. Casanova, L. Truflandier, F. Castet, C. Tonnelé
Title: Modeling of pressure-induced charge transfer character in piezoluminescent pyridylvinylanthracene crystals
Journal: Journal of Materials Chemistry C
Volume: 12
Pages: 13495-13507
Year: 2024
DOI: 10.1039/d4tc02550d
-
Authors: Orozco-Ic M., Soriano-Agueda L., Sundholm D., Matito E., Merino G.
Title: Core-electron contributions to the magnetic response of molecules with heavy elements and their significance in aromaticity assessments
Journal: Chem. Sci.
Volume: 15
Pages: 12906-12921
Year: 2024
DOI: 10.1039/D4SC02269F
-
Authors: J. Grèbol, E. Matito , P. Salvador
Title: Can Aromaticity Be Evaluated Using Atomic Partitions Based on the Hilbert Space?
Journal: Chem. Eur. J.
Volume: 30
Pages: e202401282
Year: 2024
DOI: 10.1002/chem.202401282
-
Authors: C. Climent, Z. Xu, M. O. Wolf, D. Casanova
Title: Predictive Guidelines for Electrocyclization of Dithienylethenes
Journal: J. Phys. Chem. Lett.
Volume: 15
Pages: 8042-8048
Year: 2024
DOI: 10.1021/acs.jpclett.4c01616
- Authors: Y. Alexeev, M. Amsler, M. A. Barroca, S. Bassini, T. Battelle, D. Camps, D. Casanova et al.
Title: Quantum-centric supercomputing for materials science: A perspective on challenges and future directions
Journal: Future Gener. Comput. Syst.
Volume: 160
Pages: 666-710
Year: 2024
DOI: 10.1016/j.future.2024.04.060
- Authors: A. Ugartemendia, J. M. Mercero, E. Jimenez-Izal, A. de Cozar
Title: Doping effects on ethane/ethylene dehydrogenation catalyzed by Pt2X nanoclusters
Journal: ChemPhysChem
Volume: 25
Pages: e202400095-e202400105
Year: 2024
DOI: 10.1002/cphc.202400095
- Authors: L. Franco, I. A. Bonfil-Rivera, J. F. H. Lew-Yee, M. Piris, J. M. del Campo, R. A. Vargas-Hernández
Title: Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches
Journal: J. Chem. Phys.
Volume: 160
Pages: 244107
Year: 2024
DOI: 10.1063/5.0213719
- Authors: N. Vaquero-Sabater, A. Carreras, R. Orús, N. J. Mayhall, D. Casanova
Title: Physically Motivated Improvements of Variational Quantum Eigensolvers
Journal: J. Chem. Theory Comput.
Volume: 20
Pages: 5133-5144
Year: 2024
DOI: 10.1021/acs.jctc.4c00329
- Author: S.J. Grabowski
Title: Hydrogen bond types which do not fit accepted definitions
Journal: Chem. Commun.
Volume: 60
Pages: 6239-6255
Year: 2024
DOI: 10.1039/d4cc01769b
- Authors: A. Fernandez-Calvo, A. Reifs, L. Saa, A. L. Cortajarena, D. De Sancho, R. Perez-Jimenez
Title: The strongest protein binder is surprisingly labile
Journal: Protein Science
Volume: 33
Pages: e5030
Year: 2024
DOI: 10.1002/pro.5030
- Authors: P. Salvador, E. Ramos-Cordoba, M. Montilla, L. Pujal, and M. Gimferrer
Title: APOST-3D: Chemical Concepts from Wavefunction Analysis
Journal: J. Chem. Phys.
Volume: 160
Pages: 172502
Year: 2024
DOI: 10.1063/5.0206187
- Authors: X. Gastearena, J. M. Ugalde, G. E. Pieslinger, E. San Sebastian, E. Jiménez-Izal
Title: Unveiling the electronic origin of lanthanide based Metal Organic Framework with ideal spin filtering capacity.
Journal: Communications Physics
Volume: 7
Pages: 158
Year: 2024
DOI: 10.1038/s42005-024-01651-4
- Authors: J. Echeverría, J. M. Ugalde
Title: Foreword: Large Techno Social Systems. Emergence of Social Welfare Techno Systems
Journal: Revista Internacional de los Estudios Vascos (RIEV)
Volume: 68
Pages: 2
Year: 2024
URL: https://www.eusko-ikaskuntza.eus/es/riev/foreword-large-techno-social-systems-emergence-of-social-welfare-techno-systemshitzaurrea-sistema-teknosozial-handiak/rart-24859/
- Authors: L. Montero-Cabrera, A. Montero-Alejo, A. Aspuru-Guzik, J. Garcia de la Vega, M. Piris, L. Díaz-Fernández, Y. Pérez-Badell, A. Guerra-Barroso, J. Alfonso-Ramos, J. Rodríguez, M. Fuentes-Montero, C. de Armas
Title: Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties
Journal: J. Chem. Phys.
Volume: 160
Pages: 214108
Year: 2024
DOI: 10.1063/5.0208809
- Authors: A. Diaz-Andres, C. Tonnelé, D. Casanova
Title: Electronic Couplings for Triplet–Triplet Annihilation Upconversion in Crystal Rubrene
Journal: J. Chem. Theory Comput.
Volume: 20
Pages: 4288-4297
Year: 2024
DOI: 10.1021/acs.jctc.4c00185
- Authors: I. Mitxelena, M. Piris
Title: Assessing the global natural orbital functional approximation on model systems with strong correlation
Journal: J. Chem. Phys.
Volume: 160
Pages: 204106
Year: 2024
DOI: 10.1063/5.0207325
- Authors: M. Piris
Title: Advances in Approximate Natural Orbital Functionals: From Historical Perspectives to Contemporary Developments
Journal: Adv. Quantum Chem.
Volume: 90
Pages: 15-66
Year: 2024
DOI: https://doi.org/10.1016/bs.aiq.2024.04.002
- Authors: P. Preethalayam, J. C. Roldao, F. Castet, D. Casanova, S. Radenković and H. Ottosson
Title: 3,4-Dimethylenecyclobutene: A Building Block for Design of Macrocycles with Excited State Aromatic Low-Lying High-Spin States
Journal: Chem. Eur. J.
Volume: 30
Pages: e202303549
Year: 2024
DOI: 10.1002/chem.202303549
- Authors: S. Agrawal, B. Wang, Y. Wu, D. Casanova, and O. Prezhdo
Title: Photocatalytic activity of dual defect modified graphitic carbon nitride is robust to tautomerism: machine learning assisted ab initio quantum dynamics
Journal: Nanoscale
Volume: 16
Pages: 8986-8995
Year: 2024
DOI: 10.1039/D4NR00606B
- Authors: A. Reifs, A. Fernandez-Calvo, B. Alonso-Lerma, J. Schönfelder, D. Franco, M. Ortega-Muñoz, S. Casares, C. Jimenez-Lopez, L. Saa, A. L. Cortajarena, D. De Sancho, E. San Sebastian, R. Perez-Jimenez
Title: High-throughput virtual search of small molecules for controlling the mechanical stability of human CD4
Journal: Journal of Biological Chemistry
Volume: 300
Pages: 107133
Year: 2024
DOI: 10.1016/j.jbc.2024.107133
- Authors: A. Ugartemendia, I. Casademont-Reig, L. Zhao, Z. Zhang, G. Frenking, J. M. Ugalde, A. Garcia-Lekue, E. Jimenez-Izal
Title: Deciphering the chemical bond of trivalent oxygen atom in oxygen doped graphene
Journal: Chem. Sci.
Volume: 15
Pages: 6151-6159
Year: 2024
DOI: 10.1039/D4SC00142G
- Authors: S. Escayola, E. Jimenez-Izal, J. M. Ugalde, E. Matito, R. Grande-Aztatzi, J. M. Mercero
Title: Unveiling the Quantum Secrets of Triel Metal Triangles: A Tale of Stability, Aromaticity, and Relativistic Effects
Journal: Phys. Chem. Chem. Phys.
Volume: 26
Pages: 12619-12627
Year: 2024
DOI: 10.1039/D4CP00484A
- Authors: S. P. Sitkiewicz, R. R. Ferradás, E. Ramos-Cordoba,, R. Zalesny, E. Matito, J. M. Luis
Title: Spurious Oscillations Caused by Density Functional Appproximations: Who is to blame, Exchange or Correlation?
Journal: J. Chem. Theory Comput.
Volume: 20
Pages: 3144-3153
Year: 2024
DOI: 10.1021/acs.jctc.3c01339
- Authors: A. E. Izu, J. M. Matxain, D. Casanova
Title: Reverse intersystem crossing mechanisms in doped triangulenes
Journal: Phys. Chem. Chem. Phys.
Volume: 26
Pages: 11459-11468
Year: 2024
DOI: 10.1039/D4CP00304G
- Authors: J. F. H. Lew-Yee, I. A. Bonfil-Rivera, M. Piris, J. M. del Campo
Title: Excited states by coupling Piris natural orbital functionals with extended random phase approximation
Journal: J. Chem. Theory Comp.
Volume: 20
Pages: 2140–2151
Year: 2024
DOI: 10.1021/acs.jctc.3c01194
- Authors: S. Agrawal, D. Casanova, D. J. Trivedi, and O. V. Prezhdo
Title: Enhanced Charge Separation in Single Atom Cobalt Based Graphitic Carbon Nitride: Time Domain Ab Initio Analysis
Journal: J. Phys. Chem. Lett.
Volume: 15
Pages: 2202-2208
Year: 2024
DOI: 10.1021/acs.jpclett.3c03621
- Authors: M. Orozco-Ic, L. Soriano-Agueda, S. Escayola, G. Merino, D. Sundholm, E. Matito
Title: Understanding Aromaticity in [5]Helicene-Bridged Cyclophanes: A Comprehensive Study.
Journal: J. Org. Chem.
Volume: 89
Pages: 2459-2466
Year: 2024
DOI: 10.1021/acs.joc.3c02485
- Authors: S. Gholami, M. Aarabi, S.J. Grabowski
Title: Theoretical Insights into Bifurcated Intramolecular Dihydrogen Bonds (The Cover Feature)
Journal: ChemPhysChem
Volume: 25
Pages: e202300849
Year: 2024
DOI: 10.1002/cphc.202300849
- Authors: A. Rivero Santamaría, M. Piris
Title: Time evolution of natural orbitals in ab initio molecular dynamics
Journal: J. Chem. Phys.
Volume: 160
Pages: 071102
Year: 2024
DOI: 10.1063/5.0188491
- Authors: J. A. Rodríguez-Jiménez, A. Carreras, D. Casanova
Title: Small-occupation density functional correlation energy correction to wave function approximations
Journal: J. Chem. Theory Comput.
Volume: 20
Pages: 1118-1129
Year: 2024
DOI: 10.1021/acs.jctc.3c01067
- Authors: A. Ugartemendia, J. M. Mercero, A. de Cózar, M. M. Melander, J. Akola, E. Jimenez-Izal
Title: Deposited PtGe clusters as active and durable catalysts for COoxidation
Journal: ChemCatChem
Volume: 16
Pages: e202301137-e202301150
Year: 2024
DOI: 10.1002/cctc.202301137
- Authors: X. Xu, L. Soriano-Agueda, X. Lopez, E. Ramos-Cordoba, E. Matito
Title: An All-Purpose Measure of Electron Correlation for Multireference Diagnostics
Journal: J. Chem. Theory Comput.
Volume: 20
Pages: 721-727
Year: 2024
DOI: 10.1021/acs.jctc.3c01073
- Authors: V. Postils, Z. Burešová, D. Casanova, B. Champagne, F. Bureš, V. Rodriguez, F. Castet
Title: Second-order nonlinear optical properties of X-shaped pyrazine derivatives
Journal: Phys. Chem. Chem. Phys.
Volume: 26
Pages: 1709-1721
Year: 2024
DOI: 10.1039/D3CP04516A
- Authors: Julen Aduriz-Arrizabalaga, Xabier Lopez, David De Sancho
Title: Atomistic molecular simulations of Aβ-Zn conformational ensembles
Journal: Proteins
Volume: 92 (1)
Pages: 134-144
Year: 2024
DOI: 10.1002/prot.26590
