2022 (Total=59)

  • Authors: Joanna I. Lachowicz, Giusi Pichiri, Marco Piludu, Sara Fais, Germano Orrù, Terenzio Congiu, Monica Piras, Gavino Faa, Daniela Fanni, Gabriele Dalla Torre, Xabier Lopez, Kousik Chandra, Kacper Szczepski, Lukasz Jaremko, Mitra Ghosh, Abdul-Hamid Emwas, Massimo Castagnola, Mariusz Jaremko, Ewald Hannappel and Pierpaolo Coni
    Title: Thymosin β4 Is an Endogenous Iron Chelator and Molecular Switcher of Ferroptosis
    Journal: International Journal of Molecular Sciences
    Volume: 23
    Pages: 551
    Year: 2022
    DOI: 10.3390/ijms23010551
  • Authors: Y. Zhou, S. Pan, X. Dong, L. Wang, M. Zhou, G. Frenking
    Title: Generation and Characterization of the Charge Transferred Diradical Complex CaCO2 with an Open-Shell Singlet Ground State
    Journal: J. Am. Chem. Soc.
    Volume: 144
    Pages: 8355
    Year: 2022
    DOI: 10.1021/jacs.2c02768
  • Authors: C. Ding, L. Yao, L. Zhao, G. Frenking
    Title: How to capture C 2 O 2 : Structures and bonding of neutral and charged complexes [(NHC)-C2O2 -(NHC)] q (NHC = N-heterocyclic carbene; q = 0, +1, +2)
    Journal: Phys. Chem. Chem. Phys.
    Volume: 24
    Pages: 16732
    Year: 2022
    DOI: 10.1039/D2CP02598A
  • Authors: L. Zhao, S. Pan, G. Wang, G. Frenking
    Title: The Nature of the Polar Covalent Bond
    Journal: J. Chem. Phys.
    Volume: 157
    Pages: 034105
    Year: 2022
    DOI: 10.1063/5.0097304
  • Authors: F. M. Bickelhaupt, C. Fonseca Guerra, M. Mitoraj, F. Sagan, A. Michalak, S. Pan, G. Frenking
    Title: Clarifying notes on the bonding analysis adopted by the energy decomposition analysis
    Journal: Phys. Chem. Chem. Phys.
    Volume: 24
    Pages: 15726
    Year: 2022
    DOI: 10.1039/D2CP02153F
  • Authors: L. Wang, S. Pan, G. Wang, X. Zeng, M. Zhou, G. Frenking
    Title: Triple Bonding Between Beryllium and Nitrogen in HNBeCO
    Journal: Chem. Commun.
    Volume: 58
    Pages: 8532
    Year: 2022
    DOI: 10.1039/D2CC02969C
  • Authors: J. Xu, S. Pan, S. Yao, G. Frenking, M. Driess
    Title: The Heaviest Bottleable Metallylone: Synthesis of Monatomic, Zero-Valent Lead Complexes (‘Plumbylones’)
    Journal: Angew. Chem. Int. Ed.
    Volume: 61
    Pages: e202209442
    Year: 2022
    DOI: 10.1002/anie.202209442
  • Authors: L. Zhao, S. Pan, G. Frenking
    Title: Energy Decomposition Analysis of the Chemical Bond: Scope and
    Limitation
    Journal: Comprehensive Computational Chemistry
    Year: 2022
    DOI: 10.1016/B978-0-12-821978-2.00021-0
  • Authors: S. Gholami, M. Aarabi, S.J. Grabowski
    Title: Proton and Lithium Cations Linked to π-Electron and σ-Electron Systems: Are
    Such Interactions beyond or within the Definition of Hydrogen/Lithium Bond?
    Journal: ChemPhysChem
    Volume: 23
    Pages: e202200273
    Year: 2022
    DOI: 10.1002/cphc.202200273
  • Authors: S.J. Grabowski
    Title: pi-Hole Tetrel Bonds—Lewis Acid Properties of Metallylenes
    Journal: Crystals
    Volume: 12
    Pages: 112
    Year: 2022
    DOI: 10.3390/cryst12010112
  • Authors: S.J. Grabowski
    Title: sigma-Hole Bonds and the VSEPR Model—From the Tetrahedral Structure to the
    Trigonal Bipyramid
    Journal: Sci
    Volume: 4
    Pages: 17
    Year: 2022
    DOI: 10.3390/sci4020017
  • Authors: S.J. Grabowski, R.D. Parra
    Title: Sandwich, Triple-Decker and Other Sandwich-like Complexes of
    Cyclopentadienyl Anions with Lithium or Sodium Cations
    Journal: Molecules
    Volume: 27
    Pages: 6269
    Year: 2022
    DOI: 10.3390/molecules27196269
  • Authors: R.D. Parra, S.J. Grabowski
    Title: Enhancing Effects of the Cyano Group on the C-XN Hydrogen or Halogen
    Bond in Complexes of X-Cyanomethanes
    with Trimethyl Amine: CH 3-n (CN) n XNMe 3 , (n = 0–3; X = H, Cl, Br, I)
    Journal: Int. J. Mol. Sci.
    Volume: 23
    Pages: 11289
    Year: 2022
    DOI: 10.3390/ijms231911289
  • Authors: A. C. Aragones, D. Aravena, J. M. Ugalde, E. Medina, R. Gutierrez, E. Ruiz, V. Mujica, I. Díez-Pérez
    Title: Magnetoresistive Single-Molecule Junctions: the Role of the Spinterface and the CISS Effect
    Journal: Israel Journal of Chemistry
    Volume: 62
    Pages: e202200090
    Year: 2022
    DOI: 10.1002/ijch.202200090
  • Authors: F. Castet, C. Tonnelé, L. Muccioli, and B. Champagne
    Title: Predicting the Second-Order Nonlinear Optical Responses of Organic Materials: The Role of Dynamics
    Journal: Accounts of Chemical Research
    Volume: 55 (24)
    Pages: 3716-3726
    Year: 2022
    DOI: 10.1021/acs.accounts.2c00616
  • Authors: Krishnan, A., Diaz-Andres, A., Sudhakaran, K. P., John, A. T., Hariharan, M., Casanova, D.
    Title: Deciphering the role of (anti)aromaticity in cofacial excimers of linear acenes
    Journal: J Phys Org Chem
    Volume: 36
    Pages: e4438
    Year: 2022
    DOI: 10.1002/poc.4438
  • Authors: García-Rodeja Y., Feixas F., Matito E., Solà M.
    Title: Three-center Electron Sharing Indices (3c-ESI) as a Tool to Differentiate among (An)agostic Interactions and Hydrogen Bonds in Transition Metal Complexes.
    Journal: Phys. Chem. Chem. Phys.
    Volume: 24
    Pages: 29333-29337
    Year: 2022
    DOI: 10.1039/D2CP05221K
  • Authors: Hillers-Bendtsen A.E., Kjeldal F.O, Ree N., Matito E., Mikkelsen K.V.
    Title: Excited State Dynamics and Conjugation Effects of the Photoisomerization Reactions of Dihydroazulene.
    Journal: Phys. Chem. Chem. Phys.
    Volume: 24
    Pages: 28934-28943
    Year: 2022
    DOI: 10.1039/D2CP02706B
  • Authors: F. Matthias Bickelhaupt, Célia Fonseca Guerra, Mariusz Mitoraj, F. Sagan, Artur Michalak, Sudip Pan, Gernot Frenking
    Title: Clarifying notes on the bonding analysis adopted by the energy decomposition analysis
    Journal: Phys. Chem. Chem. Phys.
    Volume: 24
    Pages: 15726
    Year: 2022
    DOI: 10.1039/d2cp02153f
  • Authors: Lili Zhao, Sudip Pan, Gernot Frenking
    Title: The nature of the polar covalent bond
    Journal: J. Chem. Phys.
    Volume: 157
    Pages: 034105
    Year: 2022
    DOI: 10.1063/5.0097304
  • Authors: Yangyu Zhou, Sudip Pan, Xuelin Dong, Lina Wang, Mingfei Zhou, Gernot Frenking
    Title: Generation and Characterization of the Charge-Transferred Diradical Complex CaCO2 with an Open-Shell Singlet Ground State
    Journal: J. Am. Chem. Soc.
    Volume: 144
    Pages: 8355-8361
    Year: 2022
    DOI: 10.1021/jacs.2c02768
  • Authors: Chengxiang Ding, Lei Yao, Lili Zhao, Gernot Frenking
    Title: How to capture C2O2: structures and bonding of neutral and charged complexes [(NHC)–C2O2–(NHC)]q (NHC = N-heterocyclic carbene; q = 0, 1+, 2+)
    Journal: Phys. Chem. Chem. Phys.
    Volume: 24
    Pages: 16732-16745
    Year: 2022
    DOI: 10.1039/d2cp02598a
  • Authors: Uxua Huizi-Rayo, Xuban Gastearena, Ana M. Ortuño, Juan M. Cuerva, Antonio Rodríguez-Diéguez, Jose Angel García, Jesus M. Ugalde, Jose Manuel Seco, Eider San Sebastian, Javier Cepeda
    Title: Influence of Tartrate Ligand Coordination over Luminescence Properties of Chiral Lanthanide-Based Metal–Organic Frameworks
    Journal: Nanomaterials
    Volume: 12
    Pages: 3999
    Year: 2022
    DOI: 10.3390/nano12223999
  • Authors: Stefano Scoditti, Eslam Dabbish, German E. Pieslinger, Elixabete Rezabal, Xabier Lopez, Emilia Sicilia, Luca Salassa
    Title: Flavin-mediated photoactivation of Pt(IV) anticancer complexes: computational insights on the catalytic mechanism
    Journal: Phys. Chem. Chem. Phys.
    Volume: 24
    Pages: 5323-5329
    Year: 2022
    DOI: 10.1039/d1cp05507k
  • Authors: Iker Ortiz de Luzuriaga, Sawssen Elleuchi, Khaled Jarraya, Emilio Artacho, Xabier Lopez, Adria Gil
    Title: Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules
    Journal: Phys. Chem. Chem. Phys.
    Volume: 24
    Pages: 11510-11519
    Year: 2022
    DOI: 10.1039/d2cp00214k
  • Authors: Iker Ortiz de Luzuriaga, Angel Sánchez-González, Wojciech Synoradzki, Xabier Lopez, Adria Gil
    Title:Unravelling the binding affinity and selectivity of molybdenum(II) phenanthroline complexes with DNA G-quadruplexes by using linear-scaling DFT studies. The important role of ancillary ligands
    Journal: Phys. Chem. Chem. Phys.
    Volume: 24
    Pages: 25918-25929
    Year: 2022
    DOI: 10.1039/d2cp02241a
  • Authors: Jose Lanuza, Veronica Postils, Xabier Lopez
    Title: Can aluminum, a non-redox metal, alter the thermodynamics of key
    biological redox processes? The DPPH-QH2 radical scavenging reaction as a
    test case
    Journal: Free Radical Biology and Medicine
    Volume: 179
    Pages: 200-107
    Year: 2022
    DOI: 10.1016/j.freeradbiomed.2021.12.308
  • Authors: David De Sancho
    Title: Phase separation in amino acid mixtures is governed by composition
    Journal: Biophysical Journal
    Volume: 121
    Pages: 4119-4127
    Year: 2022
    DOI: 10.1016/j.bpj.2022.09.031
  • Authors: X. Telleria-Allika, M. Escobar Azor, G. François, G. L. Bendazzoli, J. M. Matxain, X. Lopez, S. Evangelisti, J. A. Berger
    Title: The Wigner localization of interacting electrons in a one-dimensional harmonic potential
    Journal: Journal of Chemical Physics
    Volume: 157
    Pages: 174107
    Year: 2022
    DOI: 10.1063/5.0112413
  • Authors: N. Almenara, M. J. Garralda, X. Lopez, J. M. Matxain, Z. Freixa, M. A. Huertos
    Title: Hydrogen Tunneling in Catalytic Hydrolysis and Alcoholysis of Silanes
    Journal: Angewandte Chemie International Edition
    Volume: 61
    Pages: e202204558
    Year: 2022
    DOI: 10.1002/anie.202204558
  • Authors: C. Tonnelé, D. Casanova
    Title: Rationalization and tuning of doublet emission in organic radicals
    Journal: Journal of Materials Chemistry C
    Volume: 10
    Pages: 13826-13833
    Year: 2022
    DOI: 10.1039/d2tc01632j
  • Authors: C. Tonnelé, M. Catherin, M. Girogi, G. Canard, D. Casanova, F. Castet, E. Zabarova, F. Fages
    Title: Optoelectronic properties of a self-assembling rigidly-linked BF2-curcuminoid bichromophore
    Journal: Dyes and Pigments
    Volume: 207
    Pages: 110677
    Year: 2022
    DOI: 10.1016/j.dyepig.2022.110677
  • Authors: I. Casademont-Reig, L. Soriano-Agueda, E. Ramos-Cordoba, M. Torrent-Sucarrat, E. Matito
    Title: Reply to the Correspondence on “How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring”
    Journal: Angew. Chem. Int. Ed.
    Volume: 61
    Pages: e202206836
    Year: 2022
    DOI: 10.1002/anie.202206836
  • Authors: A. Carreras, D. Casanova
    Title: Theory of Exciton Dynamics in Thermally Activated Delayed Fluorescence
    Journal: ChemPhotoChem
    Volume: 6
    Pages: e202200066
    Year: 2022
    DOI: 10.1002/cptc.202200066
  • Authors: Andoni Ugartemendia, Aran Garcia-Lekue, Elisa Jimenez-Izal
    Title: Tailoring magnetism in silicon-doped zigzag graphene edges
    Journal: Scientific Reports
    Volume: 12
    Pages: 13032-13038
    Year: 2022
    DOI: 10.1038/s41598-022-16902-z
  • Authors: Xabier Telleria, Jose M. Mercero, Xabier Lopez, Jon M. Matxain
    Title: Building machine learning assisted phase diagrams: Three chemically relevant examples
    Journal: AIP Advances
    Volume: 12
    Pages: 075206
    Year: 2022
    DOI: 10.1063/5.0088784
  • Authors: S.P. Sitkiewicz, R. Zaleśny, E. Ramos-Cordoba, J.M. Luis, E. Matito
    Title: How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?
    Journal: J. Phys. Chem. Lett.
    Volume: 13
    Pages: 5963–5968
    Year: 2022
    DOI: 10.1021/acs.jpclett.2c01278
  • 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