• Authors: B. Wang, W. Chu, Y. Wu, D. Casanova, W. A. Saidi, and O. V. Prezhdo
    Title: Electron-Volt Fluctuation of Defect Levels in Metal Halide Perovskites on a 100 ps Time Scale
    Journal: The Journal of Physical Chemistry Letters
    Volume: 13
    Pages: 5946-5952
    Year: 2022
    DOI: 10.1021/acs.jpclett.2c01452
  • Authors: P. Andrade, J. M. Matxain, A. Correa
    Title: Ru-CatalyzedCH Hydroxylationof Tyrosine-ContainingDi-andTripeptidestowardtheAssemblyof L-DOPA Derivatives
    Journal: Adv. Synth. Catal.
    Volume: 364
    Pages:2072-2079
    Year: 2022
    DOI: 10.1002/adsc.202200234
  • Authors: Karina G. Madrigal-Carrillo, Juan I. Rodríguez, Martha L. Hernández-Pichardo, Elisa Jimenez-Izal
    Title: Unraveling the effects of Fe and Mn promoters on the tungstated zirconia catalyst: A DFT study
    Journal: Appl. Surf. Sci.
    Volume: 599
    Pages: 154052-154058
    Year: 2022
    DOI: 10.1016/j.apsusc.2022.154052
  • Authors: I. Mitxelena, M. Piris
    Title: Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensions
    Journal: J. Chem. Phys.
    Volume: 156
    Pages: 214102
    Year: 2022
    DOI: 10.1063/5.0092611
  • Authors: Nadal-Via M., Rodríguez-Mayorga M., Ramos-Cordoba E., Matito E.
    Title: Natural range separation of the Coulomb hole
    Journal: J. Chem. Phys.
    Volume: 156
    Pages: 184106
    Year: 2022
    DOI: 10.1063/5.0085284
  • Authors: Clarice D. Aiello, …, V. Mujica, …, J.M. Ugalde, …,and Qing Hua Wang
    Title: A Chirality-Based Quantum Leap
    Journal: ACS Nano
    Year: 2022
    Volume: 16
    Pages: 4989-5035
    DOI: 10.1021/acsnano.1c01347
  • Authors: A. Ugartemendia, J. M. Mercero, A. de Cózar, E. Jimenez-Izal
    Title: Does the composition in PtGe clusters play any role in fighting CO poisoning?
    Journal: J. Chem. Phys.
    Year: 2022
    Volume: 156
    Pages: 174301
    DOI: 10.1063/5.0089179
  • Authors: A. Urriolabeitia, D. De Sancho, X. López
    Title: Influence of the Nonprotein Amino Acid Mimosine in Peptide Conformational Propensities from Novel Amber Force Field Parameters
    Journal: J. Phys. Chem. B
    Volume: 126
    Pages: 2959 – 2967
    Year: 2022
    DOI: 10.1021/acs.jpcb.1c09911
  • Authors: C. Climent, D. Casanova, J. Feist, F. J. Garcia-Vidal
    Title: Not dark yet for strong light-matter coupling to accelerate singlet fission dynamics
    Journal: Cell Reports Physical Science
    Volume: 3
    Pages: 100841
    Year: 2022
    DOI: 10.1016/j.xcrp.2022.100841
  • Authors: A. Rogolino, N. Claes, J. Cizaurre, A. Marauri, A. Jumbo-Nogales, Z. Lawera, J. Kruse, M. Sanromán-Iglesias, I. Zarketa, U. Calvo, E. Jimenez-Izal, Y. P. Rakovich, S. Bals, J. M. Matxain, M. Grzelczak
    Title: Metal–Polymer Heterojunction in Colloidal-Phase Plasmonic Catalysis
    Journal: Journal of Physical Chemistry Letters
    Volume: 13
    Pages: 2264-2272
    Year: 2022
    DOI: 10.1021/acs.jpclett.1c04242
  • Authors: M. Irigoyen, J. M. Matxain, F. Ruiperez
    Title: Combined DFT and MD Simulation Protocol to Characterize Self-Healing Properties in Disulfide-Containing Materials: Polyurethanes and Polymethacrylates as Case Studies
    Journal: Frontiers in Materials
    Volume: 9
    Pages: 859482
    Year: 2022
    DOI: 10.3389/fmats.2022.859482
  • Authors: Choluj M, Alam M.M., Beerepoot M.T.P., Sitkiewicz S., Matito E., Ruud K., Zalesny R.
    Title: Choosing Bad Versus Worse: Predictions of Two-photon Absorption Strengths Based on Popular Density Functional Approximations.
    Journal: J. Chem. Theory Comput.
    Volume: 18
    Pages: 1046-1060
    Year: 2022
    DOI: 10.1021/acs.jctc.1c01056
  • Authors: T. Wang, A. Berdonces-Layunta, N. Friedrich, M. Vilas-Varela, J. P. Calupitan, J. I. Ignacio Pascual, D. Peña, D. Casanova, M. Corso, D. G. de Oteyza
    Title: Aza-triangulene: on-surface synthesis and electronic and magnetic properties
    Journal: Journal of the American Chemical Society
    Volume: 144
    Pages: 4522–4529
    Year: 2022
    DOI: 10.1021/jacs.1c12618
  • Authors: I. García-Moreno, V. Postils, E. Rebollar, M. J. Ortiz, A. R. Agarrabeitia, D. Casanova
    Title: Generation of multiple triplet states in an orthogonal bodipy dimer: a breakthrough spectroscopic and theoretical approach
    Journal: Physical Chemistry Chemical Physics
    Volume: 24
    Pages: 5929-5938
    Year: 2022
    DOI: 10.1039/D1CP05730H
  • Authors: J. M. Mercero, E. Rezabal, J. M. Ugalde, T. Weiske, J. Li
    Title: Experiment and Theory Clarify: Sc+ Receives One Oxygen Atom from SO2 to Form ScO+, which Proves to be a Catalyst for the Hidden Oxygen-Exchange with SO2
    Journal: ChemPhysChem
    Volume: 23
    Pages: e202100773
    Year: 2022
    DOI: 10.1002/cphc.202100773
  • Authors: C. A. Gould, K. R. McClain, D. Reta, J. G. C. Kragskow, D. A. Marchiori, E. Lachman, E-S. Choi, J. G. Analytis, R. D. Britt, N. F. Chilton, B. G. Harvey, J. R. Long
    Title: Ultrahard magnetism from mixed-valence dilanthanide complexes with metal-metal bonding
    Journal: Science
    Volume: 375
    Pages: 198-202
    Year: 2022
    DOI: 10.1126/science.abl5470
  • Authors: A. Carreras, D. Casanova
    Title: Simple evaluation of dynamic disorder effects on exciton transport
    Journal: The Journal of Chemical Physics
    Volume: 156
    Pages: 044112
    Year: 2022
    DOI: 10.1063/5.0078406
  • Authors: Y. Dai, M. Zubiria-Ulacia, D. Casanova, F. Negri
    Title: Impact of Charge-Resonance Excitations on CT-Mediated J-Type Aggregation in Singlet and Triplet Exciton States of Perylene Di-Imide Aggregates: A TDDFT Investigation
    Journal: Computation
    Volume: 10
    Pages: 18
    Year: 2022
    DOI: 10.3390/computation10020018
  • Authors: M. Lv, X. Lu, Y. Jiang, M. E. Sandoval-Salinas, D. Casanova, H. Sun, Z. Sun, J. Xu, Y. Yang, J. Chen
    Title: Near-Unity Triplet Generation Promoted via Spiro-Conjugation
    Journal: Angewandte Chemie International Edition
    Volume: 61
    Pages: e202113190
    Year: 2022
    DOI: 10.1002/anie.202113190
  • Authors: R. R. Cranston, B. King, C. Dindault, T. M. Grant, N. A. Rice, C. Tonnelé, L. Muccioli, F. Castet, S. Swaraj, B. H. Lessard
    Title: Highlighting the processing versatility of a silicon phthalocyanine derivative for organic thin-film transistors
    Journal: Journal of Materials Chemistry C
    Volume: 10
    Pages: 485-495
    Year: 2022
    DOI: 10.1039/d1tc05238a
  • Authors: D. Casanova
    Title: Restricted active space configuration interaction methods for strong correlation: Recent developments
    Journal: WIREs Computational Molecular Science
    Volume: 12
    Pages: e1561
    Year: 2022
    DOI: 10.1002/wcms.1561
Page Visits: 301
KT Web Visits: 24028