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626 entries « 1 of 32 »

Grabowski, Sławomir J.

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 Article

In: CrystEngComm, vol. 25, no. 32, pp. 4550–4561, 2023, ISSN: 1466-8033.

Abstract | Links | BibTeX | Tags: Condensed Matter Physics, General Chemistry, General Materials Science


Azpitarte, Oksana; Zudaire, Ane; Uranga, Jon; Lopez, Xabier; Salassa, Luca; Formoso, Elena; Rezabal, Elixabete

One‐ and Two‐Electron Reductions in MiniSOG and their Implication in Catalysis** Journal Article

In: ChemPhysChem, vol. 24, no. 15, 2023, ISSN: 1439-7641.

Abstract | Links | BibTeX | Tags: and Optics, Atomic and Molecular Physics, Physical and Theoretical Chemistry


Grabowski, Sławomir J.

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 Article

In: IJMS, vol. 24, no. 15, 2023, ISSN: 1422-0067.

Abstract | Links | BibTeX | Tags: Catalysis, Computer Science Applications, General Medicine, Inorganic Chemistry, Molecular Biology, Organic Chemistry, Physical and Theoretical Chemistry, Spectroscopy


Dalmau, David; Crespo, Olga; Matxain, Jon M.; Urriolabeitia, Esteban P.

Fluorescence Amplification of Unsaturated Oxazolones Using Palladium: Photophysical and Computational Studies Journal Article

In: Inorg. Chem., vol. 62, no. 25, pp. 9792–9806, 2023, ISSN: 1520-510X.

Links | BibTeX | Tags: Inorganic Chemistry, Physical and Theoretical Chemistry


Medina, C; Lægdsmand, A Ø; Ltaief, L Ben; Hoque, Z; Roos, A H; Jurkovičová, L; Hort, O; Finke, O; Albrecht, M; Nejdl, J; Stienkemeier, F; Andreasson, J; Klimešová, E; Krikunova, M; Heidenreich, A; Mudrich, M

Long-lasting XUV activation of helium nanodroplets for avalanche ionization Journal Article

In: New J. Phys., vol. 25, no. 5, 2023, ISSN: 1367-2630.

Abstract | Links | BibTeX | Tags: General Physics and Astronomy


Silva-Brea, David; de Sancho, David; Lopez, Xabier

Entropy-enthalpy interplay in aluminum bound neurofilaments Journal Article

In: Biophysical Journal, vol. 122, no. 3, 2023, ISSN: 0006-3495.

Links | BibTeX | Tags: Biophysics


Martinez-Martin, Ines; Crousilles, Audrey; Herrero-Galan, Elias; Velazquez-Carreras, Diana; Mortensen, Simon A.; Ochoa, Juan Pablo; Garcia-Pavia, Pablo; de Sancho, David; Wilmanns, Matthias; Alegre-Cebollada, Jorge

Structural basis of domain destabilization by dilated-cardiomyopathy-causing missense mutations in titin Journal Article

In: Biophysical Journal, vol. 122, no. 3, 2023, ISSN: 0006-3495.

Links | BibTeX | Tags: Biophysics


Telleria-Allika, X.; Ugalde, J. M.; Matito, E.; Ramos-Cordoba, E.; Rodriuez-Mayorga, M.; Lopez, X.

Aufbau principle and singlet-triplet gap in spherical Hooke atoms Journal Article

In: International Journal of Quantum Chemistry, vol. 123, no. 3, 2023, ISSN: 0020-7608, (Telleria-Allika, Xabier Ugalde, Jesus M. Matito, Eduard Ramos-Cordoba, Eloy Rodriguez-Mayorga, Mauricio Lopez, Xabier Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014; Matito, Eduard/A-6532-2009; Ramos Cordoba, Eloy/D-2830-2013 Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751; Matito, Eduard/0000-0001-6895-4562; Ramos Cordoba, Eloy/0000-0002-6558-7821 1097-461x).

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Reifs, A.; Ortiz, I. R.; Saa, A. O.; Schonfelder, J.; Sancho, D. De; Munoz, V.; Perez-Jimenez, R.

Compliant mechanical response of the ultrafast folding protein EnHD under force Journal Article

In: Communications Physics, vol. 6, no. 1, 2023, ISSN: 2399-3650, (Reifs, Antonio Ortiz, Irene Ruiz Saa, Amaia Ochandorena Schonfelder, Jorg De Sancho, David Munoz, Victor Perez-Jimenez, Raul De Sancho, David/C-4995-2009 De Sancho, David/0000-0002-8985-2685).

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Poths, P.; Zandkarimi, B.; Alexandrova, A. N.; Jimenez-Izal, E.

Pt : Ge Ratio as a Lever of Activity and Selectivity Control of Supported PtGe Clusters in Thermal Dehydrogenation Journal Article

In: Chemcatchem, 2023, ISSN: 1867-3880, (Poths, Patricia Zandkarimi, Borna Alexandrova, Anastassia N. Jimenez-Izal, Elisa Jimenez-Izal, Elisa/AAB-1990-2019 Zandkarimi, Borna/0000-0002-7633-132X; Poths, Patricia/0000-0003-4193-526X; Jimenez-Izal, Elisa/0000-0003-1127-2100 1867-3899).

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Lew-Yee, J. F. H.; Piris, M.; Campo, J. M.

Outstanding improvement in removing the delocalization error by global natural orbital functional Journal Article

In: Journal of Chemical Physics, vol. 158, no. 8, 2023, ISSN: 0021-9606, (Lew-Yee, Juan Felipe Huan Piris, Mario del Campo, Jorge M. Piris, Mario/E-7406-2010; Martin del Campo, Jorge/J-3716-2014 Piris, Mario/0000-0003-0222-2953; Lew-Yee, Juan Felipe Huan/0000-0002-3908-3144; Martin del Campo, Jorge/0000-0002-4195-3487 1089-7690).

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Grabowski, S. J.

Halogen bonds with carbenes acting as Lewis base units: complexes of imidazol-2-ylidene: theoretical analysis and experimental evidence Journal Article

In: Physical Chemistry Chemical Physics, vol. 25, no. 13, pp. 9636-9647, 2023, ISSN: 1463-9076, (Grabowski, Slawomir J. 1463-9084).

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Grabowski, S. J.

Halogen Bonds between Diiodotetrafluorobenzenes and Halide Anions: Theoretical Analysis Journal Article

In: Crystal Growth & Design, vol. 23, no. 1, pp. 489-500, 2023, ISSN: 1528-7483, (Grabowski, Slawomir J. 1528-7505).

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Villaescusa, L.; Hernandez, I.; Azcune, L.; Rudi, A.; Mercero, J. M.; Landa, A.; Oiarbide, M.; Palomo, C.

Rigidified Bis(sulfonyl)ethylenes as Effective Michael Acceptors for Asymmetric Catalysis: Application to the Enantioselective Synthesis of Quaternary Hydantoins Journal Article

In: Journal of Organic Chemistry, 2023, ISSN: 0022-3263, (Villaescusa, Leire Hernandez, Iker Azcune, Laura Rudi, Ainhoa Mercero, Jose M. Landa, Aitor Oiarbide, Mikel Palomo, Claudio Landa, Aitor/AAA-5922-2019; Palomo, Claudio/E-6993-2018 Landa, Aitor/0000-0001-8574-8568; Palomo, Claudio/0000-0001-9809-2799; Villaescusa, Leire/0000-0002-4096-4459; Oiarbide, Mikel/0000-0003-0362-0136 1520-6904).

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Telleria-Allika, X.; Mercero, J. M.; Ugalde, J. M.; Lopez, X.; Matxain, J. M.

Few electron systems confined in Gaussian potential wells and connection to Hooke atoms Journal Article

In: International Journal of Quantum Chemistry, vol. 123, no. 5, 2023, ISSN: 0020-7608, (Telleria-Allika, Xabier Mercero, Jose M. Ugalde, Jesus M. Lopez, Xabier Matxain, Jon M. Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014; Matxain, Jon M./J-8184-2014; Mercero, Jose M./E-6828-2010 Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751; Matxain, Jon M./0000-0002-6342-0649; Mercero, Jose M./0000-0003-4857-6685 1097-461x).

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Silva-Brea, David; de Sancho, David; Lopez, Xabier

Influence of metal binding on the conformational landscape of neurofilament peptides Journal Article

In: Phys. Chem. Chem. Phys., 2023, ISSN: 1463-9084.

Abstract | Links | BibTeX | Tags: General Physics and Astronomy, Physical and Theoretical Chemistry


Kragskow, Jon G. C.; Mattioni, Andrea; Staab, Jakob K.; Reta, Daniel; Skelton, Jonathan M.; Chilton, Nicholas F.

Spin–phonon coupling and magnetic relaxation in single-molecule magnets Journal Article

In: Chem. Soc. Rev., 2023, ISSN: 1460-4744.

Abstract | Links | BibTeX | Tags: General Chemistry


Zarroug, R.; Artetxe, B.; Ayed, B.; Lopez, X.; Ribeiro, N.; Correia, I.; Pessoa, J. C.

New phosphotetradecavanadate hybrids: crystal structure, DFT analysis, stability and binding interactions with bio-macromolecules Journal Article

In: Dalton Transactions, vol. 51, no. 21, pp. 8303-8317, 2022, ISSN: 1477-9226, (Zarroug, Rim Artetxe, Benat Ayed, Brahim Lopez, Xavier Ribeiro, Nadia Correia, Isabel Pessoa, Joao Costa Pessoa, Joao Costa/H-9078-2012; Ribeiro, Nádia/P-2013-2016; Correia, Isabel/AAH-6847-2021; Artetxe, Beñat/N-8025-2015; Ribeiro, Nádia/AAE-3116-2021; López, Xavier/C-5165-2013 Pessoa, Joao Costa/0000-0002-3978-9964; Ribeiro, Nádia/0000-0003-2725-7781; Correia, Isabel/0000-0001-7096-4284; Artetxe, Beñat/0000-0002-7373-4596; Ribeiro, Nádia/0000-0003-2725-7781; ZARROUG, RIM/0000-0003-3104-8085; Lopez, Xavier/0000-0003-0322-6796 1477-9234).

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Xue, T. J.; Ding, Y. S.; Reta, D.; Chen, Q. W.; Zhu, X. F.; Zheng, Z. P.

Closely Related Organometallic Er(III) Single-Molecule Magnets with Sizably Different Relaxation Times of Quantum Tunneling of Magnetization Journal Article

In: Crystal Growth & Design, 2022, ISSN: 1528-7483, (Xue, Tianjiao Ding, You-Song Reta, Daniel Chen, Qi-Wei Zhu, Xiaofei Zheng, Zhiping , (松)YouSong Ding/AAL-9541-2020; RETA, DANIEL/H-6853-2015 , (松)YouSong Ding/0000-0002-7854-0870; RETA, DANIEL/0000-0003-0000-9892 1528-7505).

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Valentine, A. J.; Geer, A. M.; Blundell, T. J.; Tovey, W.; Cliffe, M. J.; Davies, E. S.; Argent, S. P.; Lewis, W.; McMaster, J.; Taylor, L. J.; Reta, D.; Kays, D. L.

Slow magnetic relaxation in Fe(II) m-terphenyl complexes Journal Article

In: Dalton Transactions, vol. 51, no. 47, pp. 18118-18126, 2022, ISSN: 1477-9226, (Valentine, Andrew J. Geer, Ana M. Blundell, Toby J. Tovey, Will Cliffe, Matthew J. Davies, E. Stephen Argent, Stephen P. Lewis, William McMaster, Jonathan Taylor, Laurence J. Reta, Daniel Kays, Deborah L. RETA, DANIEL/H-6853-2015; Valentine, Andrew/ABE-4145-2020; McMaster, Jonathan/P-2978-2015; Geer, Ana M./S-6445-2017; Lewis, William/O-6571-2014 RETA, DANIEL/0000-0003-0000-9892; Valentine, Andrew/0000-0003-2448-8883; McMaster, Jonathan/0000-0003-0917-7454; Taylor, Laurence/0000-0002-4948-4267; Geer, Ana M./0000-0003-1115-6759; Blundell, Toby/0000-0002-7296-1471; Lewis, William/0000-0001-7103-6981; Kays, Deborah/0000-0002-4616-6001 1477-9234).

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626 entries « 1 of 32 »
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