-
Authors: Ines Martinez-Martin, Audrey Crousilles, Juan Pablo Ochoa, Diana Velazquez-Carreras, Simon A. Mortensen, Elias Herrero-Galan, Javier Delgado, Fernando Dominguez, Pablo Garcia-Pavia, David de Sancho, Matthias Wilmanns and Jorge Alegre-Cebollada
Title: Titin domains with reduced core hydrophobicity cause dilated cardiomyopathy
Journal: Cell Reports
Volume: 42 (12)
Pages: 113490
Year: 2023
DOI: 10.1016/j.celrep.2023.113490
-
Authors: S. Medina Rivero, M. J. Alonso-Navarro, C. Tonnelé, J. M. Marín-Beloqui, F. Suárez-Blas, T. M. Clarke, S. Kang, J. Oh, M. Mar Ramos, D. Kim, D. Casanova, J. L. Segura, J. Casado
Title: V-Shaped Tröger Oligothiophenes Boost Triplet Formation by CT Mediation and Symmetry Breaking
Journal: J. Am. Chem. Soc.
Volume: 145
Pages: 27295-27306
Year: 2023
DOI: 10.1021/jacs.3c06916
-
Authors: M. Aarabi, S. Gholami, S.J. Grabowski
Title: Double Centrosymmetric Si···π Tetrel Bonds as New Synthons─Evidence from Crystal Structures and DFT Calculations
Journal: J. Phys. Chem. A
Volume: 127
Pages: 9995-10007
Year: 2023
DOI: 10.1021/acs.jpca.3c06514
-
Author: S.J. Grabowski
Title: Ga…C Triel Bonds—Why They Are Not Strong Enough to Change Trigonal Configuration into Tetrahedral One: DFT Calculations on Dimers That Occur in Crystal Structures
Journal: Int. J. Mol. Sci.
Volume: 24
Pages: 12212
Year: 2023
DOI: 10.3390/ijms241512212
-
Author: S.J. Grabowski
Title: C–H⋯C hydrogen bond and alkali metal C⋯Z⋯C (Z = Li, Na, K) analogues – N-heterocyclic carbenes in coordination spheres of protons and alkali metal cations: crystal structures and theoretical analysis
Journal: CrystEngComm
Volume: 25
Pages: 4450-4461
Year: 2023
DOI: 10.1039/d3ce00522d
-
Authors: Sitkiewicz S.P., Matito E., Luis J.M., Zalesny R.
Title: Pitfall in simulations of vibronic TD-DFT spectra: Diagnosis and assessment.
Journal: Phys. Chem. Chem. Phys.
Volume: 25
Pages: 30193–30197
Year: 2023
DOI: 10.1039/D3CP04276F
-
Authors: J. P. Calupitan, A. Berdonces-Layunta, A. Aguilar-Galindo, M. Vilas-Varela, D. Peña, D. Casanova, M. Corso, D. G. de Oteyza, T. Wang
Title: Emergence of π-Magnetism in Fused Aza-Triangulenes: Symmetry and Charge Transfer Effects
Journal: Nano Letters
Volume: 23
Pages: 9832-9840
Year: 2023
DOI: 10.1021/acs.nanolett.3c02586
-
Authors: Aduriz-Arrizabalaga, J; Mercero, JM; De Sancho, D; Lopez, X
Title: Rules governing metal coordination in Aβ-ZnII complex models from quantum mechanical calculations
Journal: Phys Chem Chem Phys
Volume: 25
Pages: 27618-27627
Year: 2023
DOI: 10.1039/d3cp02070c
-
Authors: Silva-Brea, D; De Sancho, D; Lopez, X
Title: Influence of metal binding on the conformational landscape of neurofilament peptides
Journal: Phys Chem Chem Phys
Volume: 25
Pages: 26429-26442
Year: 2023
DOI: 10.1039/D3CP03179A
-
Authors: K. Sven, A. Cebreiro-Gallardo, P. Pokhilko, D. Casanova, A. Krylov
Title: State-Interaction Approach for Evaluating g-Tensors within EOM-CC and RAS-CI Frameworks: Theory and Benchmarks
Journal: J. Phys. Chem. A
Volume: 127
Pages: 8459-8472
Year: 2023
DOI: 10.1021/acs.jpca.3c04134
-
Authors: M. E. Sandoval-Salinas, G. Ricci, A. J. Pérez-Jiménez, D. Casanova, Y. Olivier, J. C. Sancho-García
Title: Correlation vs. exchange competition drives the singlet–triplet excited-state inversion in non-alternant hydrocarbons
Journal: Phys. Chem. Chem. Phys.
Volume: 25
Pages: 26417-26428
Year: 2023
DOI: 10.1039/D3CP02465B
-
Authors: M. Vilas-Varela, F. Romero-Lara, A. Vegliante, J. P. Calupitan, A. Martínez, L. Meyer, U. Uriarte-Amiano, N. Friedrich, D. Wang, F. Schulz, N. E. Koval, M. E. Sandoval-Salinas, D. Casanova, M. Corso, E. Artacho, D. Peña, J. I. Pascual
Title: On-Surface Synthesis and Characterization of a High-Spin Aza-[5]-Triangulene
Journal: Angew. Chem. Int. Ed.
Volume: 62
Pages: e202307884
Year: 2023
DOI: 10.1002/anie.202307884
-
Authors: Paul S., Kitakado H., Suga K., Kotani R., Dey N., Venkatramani R., Matito E., Saito S., Dasgupta J.
Title: Triplet Conformation in Chromophore-Fused Cyclooctatetraene Dyes.
Journal: J. Mater. Chem. C
Volume: 11
Pages: 12243-12253
Year: 2023
DOI: 10.1039/D3TC02151C
-
Authors: J. M. Mercero, R. Grande-Aztatzi, J. M. Ugalde, M. Piris
Title: Natural Orbital Functional Theory Studies of All-Metal Aromaticity. The Al3 anion
Journal: Adv. Quantum Chem.
Volume: 88
Pages: 229-248
Year: 2023
DOI: 10.1016/bs.aiq.2023.02.006
-
Authors: L. Long, S. Medina Rivero, F. Sun, D. Wang, D. Chekulaev, C. Tonnelé, D. Casanova, J. Casado, Y. Zheng
Title: A Single-Crystal Monomer to Single-Crystal Polymer Reaction Activated by a Triplet Excimer in a Zipper Mechanism
Journal: Angew. Chem. Int. Ed.
Volume: 62
Pages: e202308780
Year: 2023
DOI: 10.1002/anie.202308780
-
Authors: B. Wang, Y. Wu, D. Liu, A. S. Vasenko, D. Casanova, O. V. Prezhdo
Title: Efficient Modeling of Quantum Dynamics of Charge Carriers in Materials Using Short Nonequilibrium Molecular Dynamics
Journal: J. Phys. Chem. Lett.
Volume: 14
Pages: 8289–8295
Year: 2023
DOI: 10.1021/acs.jpclett.3c02187
-
Authors: S. Gorgon, K. Lv, J. Grüne, B.H. Drummond, W.K. Myers, G. Londi, G. Ricci, D. Valverde, C. Tonnelé, P.Murto, A.S. Romanov, D. Casanova, V. Dyakonov, A. Sperlich, D. Beljonne, Y. Olivier, F. Li, R.H. Friend, E.W. Evans.
Title: Reversible spin-optical interface in luminescent organic radicals
Journal: Nature
Volume: 620
Pages: 538-544
Year: 2023
DOI: 10.1038/s41586-023-06222-1
-
Authors: C Medina, A Ø Lægdsmand, L Ben Ltaief, Z Hoque, A H Roos, L Jurkovičová, O Hort, O Finke, M Albrecht, J Nejdl, F Stienkemeier, J Andreasson, E Klimešová, M Krikunova, A Heidenreich, M Mudrich
Title: Long-lasting XUV activation of helium nanodroplets for avalanche ionization
Journal: New Journal of Physics
Volume: 25
Pages: 053030
Year: 2023
DOI: 10.1088/1367-2630/acd5f6
-
Authors: A. Diaz-Andres, J. Marín-Beloqui, J. Wang, J. Liu, J. Casado, D. Casanova
Title: Rational design of anti-Kasha photoemission from a biazulene core embedded in an antiaromatic/aromatic hybrid
Journal: Chemical Science
Volume: 14
Pages: 6420-6429
Year: 2023
DOI: 10.1039/D3SC00405H
-
Authors: Naim C., Vangheluwe R., Ledoux-Rak B., Champagne B., Tonnelé C., Blanchard-Desce M., Matito E., Castet F.
Title: Electric-field induced second harmonic generation of push-pull polyenic dyes: Experimental and theoretical characterizations.
Journal: Phys. Chem. Chem. Phys.
Volume: 25
Pages: 13978-13988
DOI: 10.1039/d3cp00750b
-
Authors: T. Wang, P. Angulo-Portugal, A. Berdonces-Layunta, A. Jancarik, A. Gourdon, J. Holec, M. Kumar, D. Soler, P. Jelinek, D. Casanova, M. Corso, D. G. de Oteyza, J. P. Calupitan
Title: Tuning the Diradical Character of Pentacene Derivatives via Non-Benzenoid Coupling Motifs
Journal: J. Am. Chem. Soc
Volume: 145
Pages: 10333-10341
Year: 2023
DOI: 10.1021/jacs.3c02027
-
Authors: Patricia Poths, Borna Zandkarimi, Anastassia N. Alexandrova, Elisa Jimenez-Izal
Title: Pt : Ge Ratio as a Lever of Activity and Selectivity Control of Supported PtGe Clusters in Thermal Dehydrogenation
Journal: ChemCatChem
Volume: 15
Pages: e202201533-e202201543
Year: 2023
DOI: 10.1002/cctc.202201533
-
Author: S.J. Grabowski
Title: Halogen bonds with carbenes acting as Lewis base units: complexes of imidazol-2-ylidene: theoretical analysis and experimental evidence
Journal: Phys. Chem. Chem. Phys.
Volume: 25
Pages: 9636-9647
Year: 2023
DOI: 10.1039/D3CP00348E
-
Authors: T. J. Gately, R. A. Boto, M. J. Tauber, D. Casanova, C. J. Bardeen
Title: Stable Room Temperature Nitrenes Created by Photolysis of Crystalline 4-Azido-2,3,5,6-tetrafluorobenzoic Acid
Journal: J. Phys. Chem. C
Volume: 127
Pages: 4816–4824
Year: 2023
DOI: 10.1021/acs.jpcc.2c08231
-
Authors: Naim C., Besalú P., Zalesny R., Luis J.M., Castet F., Matito E.
Title: Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?
Journal: J. Chem. Theory Comput.
Volume: 19
Pages: 1474-1485
Year: 2023
DOI: 10.1021/acs.jctc.2c01212
-
Authors: J. F. Huan Lew-Yee, M. Piris, J. M. del Campo
Title: Outstanding Improvement in Removing the Delocalization Error by Global Natural Orbital Functional
Journal: J. Chem. Phys.
Volume: 158
Pages: 084110
Year: 2023
DOI: 10.1063/5.0137378
-
Authors: J. Wang, F. G. Gámez, J. Marín-Beloqui, A. Diaz-Andres, X. Miao, D. Casanova, J. Casado, J. Liu
Title: Synthesis of a Dicyclohepta[a,g]heptalene-Containing Polycyclic Conjugated Hydrocarbon and the Impact of Non-Alternant Topologies
Journal: Angew. Chem. Int. Ed.
Volume: 62
Pages: e202217124
Year: 2023
DOI: 10.1002/anie.202217124
-
Authors: Telleria X., Ramos-Cordoba E., Rodríguez-Mayorga M., Matito E., Ugalde J.M., Lopez X.
Title: Aufbau Principle and Triplet-Singlet in Spherical Hooke Atoms.
Journal: Int. J. Quant. Chem.
Volume: 123
Pages: e27019
Year: 2023
DOI: 10.1002/qua.27019
-
Authors: Woller T., Casademont-Reig I., García V., Contreras-García J., Tiznado T., Torrent-Sucarrat M., Matito E., Alonso M.
Title: Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins.
Journal: Chem. Eur. J.
Volume: 29
Pages: e202202264
Year: 2023
DOI: 10.1002/chem.202202264
-
Authors: J. A. Rodríguez-Jiménez, A. Carreras, D. Casanova
Title: Spin–Orbit Couplings of Open-Shell Systems with Restricted Active Space Configuration Interaction
Journal: J. Phys. Chem. A
Volume: 127
Pages: 1206-1218
Year: 2023
DOI: 10.1021/acs.jpca.2c08056
-
Authors: Abel Carreras, Andreas Lorbach, Guillermo C. Bazan, Pere Alemany, Guang Wu, Miguel A. Garcia-Garibay, Emily F. Maverick
Title: An Unusual Fullerene–Carbene Adduct: Thermal Motion, Disorder, or Both?
Journal: Helvetica Chimica Acta
Volume: 106
Pages: e202200142
Year: 2023
DOI: 10.1002/hlca.202200142
-
Authors: Xabier Telleria-Allika, Jose M. Mercero, Jesus M. Ugalde, Xabier Lope, Jon M. Matxain
Title: Few electron systems confined in Gaussian potential wells and connection to Hooke atoms
Journal: Int. J. Quantum Chem. (Open Access)
Volume: 123
Pages: e27043
Year: 2023
DOI: 10.1002/qua.27043
-
Authors: Leire Villaescusa , Iker Hernández, Laura Azcune, Ainhoa Rudi, José M. Mercero, , Aitor Landa, Mikel Oiarbide, Claudio Palomo
Title: Rigidified Bis(sulfonyl)ethylenes as Effective Michael Acceptors for Asymmetric Catalysis: Application to the Enantioselective Synthesis of Quaternary Hydantoins
Journal: J. Org. Chem.
Volume: 88
Pages: 972–987
Year: 2023
DOI: 10.1021/acs.joc.2c02403
-
Authors: Antonio Reifs, Irene Ruiz Ortiz, Amaia Ochandorena Saa, Jörg Schönfelder, David De Sancho, Victor Muñoz, Raul Perez-Jimenez
Title: Compliant mechanical response of the ultrafast folding protein EnHD under force
Journal: Communications Physics
Volume: 6
Pages: 7
Year: 2023
DOI: 10.1038/s42005-022-01125-5
-
Author: S.J. Grabowski
Title: Halogen Bonds between Diiodotetrafluorobenzenes and Halide Anions: Theoretical Analysis
Journal: Cryst. Growth Des.
Volume: 23
Pages: 489-500
Year: 2023
DOI: 10.1021/acs.cgd.2c01139
-
Authors: J. F. Huan Lew-Yee, J. M. del Campo, M. Piris
Title: Electron correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations
Journal: J. Chem. Theory Comput.
Volume: 19
Pages: 211-220
Year: 2023
DOI: 10.1021/acs.jctc.2c01093
-
Authors: G. Frenking
Title: Heretical thoughts about the present understanding and description of the chemical bond.
Journal: Mol. Phys.
Pages: e2110168
Year: 2023
DOI: 10.1080/00268976.2022.2110168
-
Authors: S. Pan, G. Frenking
Title: Comment on The oxidation state in low-valent beryllium and magnesium compounds.
Journal: Chem. Sci.
Volume: 14
Pages: 379
Year: 2023
DOI: 10.1039/D2SC04231B
-
Authors: Y. Dai, A. Calzolari, M. Zubiria-Ulacia, D. Casanova, F. Negri
Title: Intermolecular Interactions and Charge Resonance Contributions to Triplet and Singlet Exciton States of Oligoacene Aggregates
Journal: Molecules
Volume: 28
Pages: 119
Year: 2023
DOI: 10.3390/molecules28010119
-
Authors: R. Prieto-Montero, A. Diaz-Andres, A. Prieto-Castañeda, A. Tabero, A. Longarte, A. R. Agarrabeitia, A. Villanueva, M. J. Ortiz, R. Montero, D. Casanova, V. Martínez-Martínez
Title: Halogen-free photosensitizers based on meso-enamine-BODIPYs for bioimaging and photodynamic therapy
Journal: J. Mater. Chem. B
Volume: 311
Pages: 169-179
Year: 2023
DOI: 10.1039/D2TB01515C
-
Authors: Yonghwan Kwon, Jungwook Lee, Yeonjin Noh, Doyon Kim, Yungyeong Lee, Changhoon Yu, Juan Carlos Roldao, Siyang Feng, Johannes Gierschner, Reinhold Wannemacher, Min Sang Kwon
Title: Formation and degradation of strongly reducing cyanoarene-based radical anions towards efficient radical anion-mediated photoredox catalysis
Journal: Nature Communications
Volume: 14
Pages: 92
Year: 2023
DOI: 10.1038/s41467-022-35774-5
