Kimika Teorikoa

@article{Grabowski2023b,

title = {C–H⋯C hydrogen bond and alkali metal C⋯Z⋯C (Z = Li, Na, K) analogues – \textit{N}-heterocyclic carbenes in coordination spheres of protons and alkali metal cations: crystal structures and theoretical analysis},

author = {Sławomir J. Grabowski},

doi = {10.1039/d3ce00522d},

issn = {1466-8033},

year  = {2023},

date = {2023-08-14},

journal = {CrystEngComm},

volume = {25},

number = {32},

pages = {4550--4561},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {A Cambridge Structural Database, CSD, search was performed to find structures where a proton or an alkali metal cation is a coordination centre that interacts with N-heterocyclic carbene, NHC, ligands.},

keywords = {Condensed Matter Physics, General Chemistry, General Materials Science},

pubstate = {published},

tppubtype = {article}

}

@article{Azpitarte2023,

title = {One‐ and Two‐Electron Reductions in MiniSOG and their Implication in Catalysis**},

author = {Oksana Azpitarte and Ane Zudaire and Jon Uranga and Xabier Lopez and Luca Salassa and Elena Formoso and Elixabete Rezabal},

doi = {10.1002/cphc.202300091},

issn = {1439-7641},

year  = {2023},

date = {2023-08-00},

journal = {ChemPhysChem},

volume = {24},

number = {15},

publisher = {Wiley},

abstract = {AbstractThe unconventional bioorthogonal catalytic activation of anticancer metal complexes by flavin and flavoproteins photocatalysis has been reported recently. The reactivity is based on a two‐electron redox reaction of the photoactivated flavin. Furthermore, when it comes to flavoproteins, we recently reported that site mutagenesis can modulate and improve this catalytic activity in the mini Singlet Oxygen Generator protein (SOG). In this paper, we analyze the reductive half‐reaction in different miniSOG environments by means of density functional theory. We report that the redox properties of flavin and the resulting reactivity of miniSOG is modulated by specific mutations, which is in line with the experimental results in the literature. This modulation can be attributed to the fundamental physicochemical properties of the system, specifically (i) the competition of single and double reduction of the flavin and (ii) the probability of electron transfer from the protein to the flavin. These factors are ultimately linked to the stability of flavin‘s electron‐accepting orbitals in different coordination modes.},

keywords = {and Optics, Atomic and Molecular Physics, Physical and Theoretical Chemistry},

pubstate = {published},

tppubtype = {article}

}

@article{Grabowski2023,

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},

author = {Sławomir J. Grabowski},

doi = {10.3390/ijms241512212},

issn = {1422-0067},

year  = {2023},

date = {2023-08-00},

journal = {IJMS},

volume = {24},

number = {15},

publisher = {MDPI AG},

abstract = {Structures characterized by the trigonal coordination of the gallium center that interacts with electron rich carbon sites are described. These interactions may be classified as Ga···C triel bonds. Their properties are analyzed in this study since these interactions may be important in numerous chemical processes including catalytical activities; additionally, geometrical parameters of corresponding species are described. The Ga···C triel bonds discussed here, categorized also as the π-hole bonds, do not change the trigonal configuration of the gallium center into the tetrahedral one despite total interactions in dimers being strong; however, the main contribution to the stabilization of corresponding structures comes from the electrostatic forces. The systems analyzed theoretically here come from crystal structures since the Cambridge Structural Database, CSD, search was performed to find structures where the gallium center linked to CC bonds of Lewis base units occurs. The majority structures found in CSD are characterized by parallel, stacking-like arrangements of species containing the Ga-centers. The theoretical results show that interactions within dimers are not classified as the three-centers links as in a case of typical hydrogen bonds and numerous other interactions. The total interactions in dimers analyzed here consist of several local intermolecular atom–atom interactions; these are mainly the Ga···C links. The DFT results are supported in this study by calculations with the use of the quantum theory of atoms in molecules, QTAIM, the natural bond orbital, NBO, and the energy decomposition analysis, EDA, approaches.},

keywords = {Catalysis, Computer Science Applications, General Medicine, Inorganic Chemistry, Molecular Biology, Organic Chemistry, Physical and Theoretical Chemistry, Spectroscopy},

pubstate = {published},

tppubtype = {article}

}

@article{Dalmau2023,

title = {Fluorescence Amplification of Unsaturated Oxazolones Using Palladium: Photophysical and Computational Studies},

author = {David Dalmau and Olga Crespo and Jon M. Matxain and Esteban P. Urriolabeitia},

doi = {10.1021/acs.inorgchem.3c00601},

issn = {1520-510X},

year  = {2023},

date = {2023-06-26},

journal = {Inorg. Chem.},

volume = {62},

number = {25},

pages = {9792--9806},

publisher = {American Chemical Society (ACS)},

keywords = {Inorganic Chemistry, Physical and Theoretical Chemistry},

pubstate = {published},

tppubtype = {article}

}

@article{Medina2023,

title = {Long-lasting XUV activation of helium nanodroplets for avalanche ionization},

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

doi = {10.1088/1367-2630/acd5f6},

issn = {1367-2630},

year  = {2023},

date = {2023-05-01},

journal = {New J. Phys.},

volume = {25},

number = {5},

publisher = {IOP Publishing},

abstract = {Abstract

               We study the dynamics of avalanche ionization of pure helium nanodroplets activated by a weak extreme-ultraviolet (XUV) pulse and driven by an intense near-infrared (NIR) pulse. In addition to a transient enhancement of ignition of a nanoplasma at short delay times 

                     

                     

                        

                           ∼

                        

                        200

                     

                     

                   fs, long-term activation of the nanodroplets lasting up to a few nanoseconds is observed. Molecular dynamics simulations suggest that the short-term activation is caused by the injection of seed electrons into the droplets by XUV photoemission. Long-term activation appears due to electrons remaining loosely bound to photoions which form stable ‘snowball’ structures in the droplets. Thus, we show that XUV irradiation can induce long-lasting changes of the strong-field optical properties of nanoparticles, potentially opening new routes to controlling avalanche-ionization phenomena in nanostructures and condensed-phase systems.},

keywords = {General Physics and Astronomy},

pubstate = {published},

tppubtype = {article}

}

@article{Silva-Brea2023b,

title = {Entropy-enthalpy interplay in aluminum bound neurofilaments},

author = {David Silva-Brea and David de Sancho and Xabier Lopez},

doi = {10.1016/j.bpj.2022.11.1221},

issn = {0006-3495},

year  = {2023},

date = {2023-02-00},

journal = {Biophysical Journal},

volume = {122},

number = {3},

publisher = {Elsevier BV},

keywords = {Biophysics},

pubstate = {published},

tppubtype = {article}

}

@article{Martinez-Martin2023,

title = {Structural basis of domain destabilization by dilated-cardiomyopathy-causing missense mutations in titin},

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

doi = {10.1016/j.bpj.2022.11.1077},

issn = {0006-3495},

year  = {2023},

date = {2023-02-00},

journal = {Biophysical Journal},

volume = {122},

number = {3},

publisher = {Elsevier BV},

keywords = {Biophysics},

pubstate = {published},

tppubtype = {article}

}

@article{RN3,

title = {Aufbau principle and singlet-triplet gap in spherical Hooke atoms},

author = {X. Telleria-Allika and J. M. Ugalde and E. Matito and E. Ramos-Cordoba and M. Rodriuez-Mayorga and X. Lopez},

url = {<Go to ISI>://WOS:000867834000001},

doi = {10.1002/qua.27019},

issn = {0020-7608},

year  = {2023},

date = {2023-01-01},

journal = {International Journal of Quantum Chemistry},

volume = {123},

number = {3},

note = {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},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN509,

title = {Compliant mechanical response of the ultrafast folding protein EnHD under force},

author = {A. Reifs and I. R. Ortiz and A. O. Saa and J. Schonfelder and D. De Sancho and V. Munoz and R. Perez-Jimenez},

url = {<Go to ISI>://WOS:000913520500001},

doi = {10.1038/s42005-022-01125-5},

issn = {2399-3650},

year  = {2023},

date = {2023-01-01},

journal = {Communications Physics},

volume = {6},

number = {1},

note = {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},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN493,

title = {Pt : Ge Ratio as a Lever of Activity and Selectivity Control of Supported PtGe Clusters in Thermal Dehydrogenation},

author = {P. Poths and B. Zandkarimi and A. N. Alexandrova and E. Jimenez-Izal},

url = {<Go to ISI>://WOS:000942228900001},

doi = {10.1002/cctc.202201533},

issn = {1867-3880},

year  = {2023},

date = {2023-01-01},

journal = {Chemcatchem},

note = {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},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN284,

title = {Outstanding improvement in removing the delocalization error by global natural orbital functional},

author = {J. F. H. Lew-Yee and M. Piris and J. M. Campo},

url = {<Go to ISI>://WOS:000939773200005},

doi = {10.1063/5.0137378},

issn = {0021-9606},

year  = {2023},

date = {2023-01-01},

journal = {Journal of Chemical Physics},

volume = {158},

number = {8},

note = {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},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN529,

title = {Halogen bonds with carbenes acting as Lewis base units: complexes of imidazol-2-ylidene: theoretical analysis and experimental evidence},

author = {S. J. Grabowski},

url = {<Go to ISI>://WOS:000950913200001},

doi = {10.1039/d3cp00348e},

issn = {1463-9076},

year  = {2023},

date = {2023-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {25},

number = {13},

pages = {9636-9647},

note = {Grabowski, Slawomir J. 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN530,

title = {Halogen Bonds between Diiodotetrafluorobenzenes and Halide Anions: Theoretical Analysis},

author = {S. J. Grabowski},

url = {<Go to ISI>://WOS:000904099900001},

doi = {10.1021/acs.cgd.2c01139},

issn = {1528-7483},

year  = {2023},

date = {2023-01-01},

journal = {Crystal Growth & Design},

volume = {23},

number = {1},

pages = {489-500},

note = {Grabowski, Slawomir J. 

1528-7505},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN434,

title = {Rigidified Bis(sulfonyl)ethylenes as Effective Michael Acceptors for Asymmetric Catalysis: Application to the Enantioselective Synthesis of Quaternary Hydantoins},

author = {L. Villaescusa and I. Hernandez and L. Azcune and A. Rudi and J. M. Mercero and A. Landa and M. Oiarbide and C. Palomo},

url = {<Go to ISI>://WOS:000918160100001},

doi = {10.1021/acs.joc.2c02403},

issn = {0022-3263},

year  = {2023},

date = {2023-01-01},

journal = {Journal of Organic Chemistry},

note = {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},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN2,

title = {Few electron systems confined in Gaussian potential wells and connection to Hooke atoms},

author = {X. Telleria-Allika and J. M. Mercero and J. M. Ugalde and X. Lopez and J. M. Matxain},

url = {<Go to ISI>://WOS:000882059200001},

doi = {10.1002/qua.27043},

issn = {0020-7608},

year  = {2023},

date = {2023-01-01},

journal = {International Journal of Quantum Chemistry},

volume = {123},

number = {5},

note = {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},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Silva-Brea2023,

title = {Influence of metal binding on the conformational landscape of neurofilament peptides},

author = {David Silva-Brea and David de Sancho and Xabier Lopez},

doi = {10.1039/d3cp03179a},

issn = {1463-9084},

year  = {2023},

date = {2023-00-00},

journal = {Phys. Chem. Chem. Phys.},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {In order to understand the preferred modes of chelation in metal-binding peptides, quantum mechanical calculations can be used to compute energies, resulting in a hierarchy of binding affinities.},

keywords = {General Physics and Astronomy, Physical and Theoretical Chemistry},

pubstate = {published},

tppubtype = {article}

}

@article{Kragskow2023,

title = {Spin–phonon coupling and magnetic relaxation in single-molecule magnets},

author = {Jon G. C. Kragskow and Andrea Mattioni and Jakob K. Staab and Daniel Reta and Jonathan M. Skelton and Nicholas F. Chilton},

doi = {10.1039/d2cs00705c},

issn = {1460-4744},

year  = {2023},

date = {2023-00-00},

journal = {Chem. Soc. Rev.},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {Electron–phonon coupling underlies many physical phenomena, but its microscopic origins are nuanced. This Review derives the spin–phonon interactions in molecules from first principles, and describes an implementation for molecular spin dynamics calculations.},

keywords = {General Chemistry},

pubstate = {published},

tppubtype = {article}

}

@article{RN340,

title = {New phosphotetradecavanadate hybrids: crystal structure, DFT analysis, stability and binding interactions with bio-macromolecules},

author = {R. Zarroug and B. Artetxe and B. Ayed and X. Lopez and N. Ribeiro and I. Correia and J. C. Pessoa},

url = {<Go to ISI>://WOS:000797029700001},

doi = {10.1039/d2dt00690a},

issn = {1477-9226},

year  = {2022},

date = {2022-01-01},

journal = {Dalton Transactions},

volume = {51},

number = {21},

pages = {8303-8317},

note = {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},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN619,

title = {Closely Related Organometallic Er(III) Single-Molecule Magnets with Sizably Different Relaxation Times of Quantum Tunneling of Magnetization},

author = {T. J. Xue and Y. S. Ding and D. Reta and Q. W. Chen and X. F. Zhu and Z. P. Zheng},

url = {<Go to ISI>://WOS:000903680800001},

doi = {10.1021/acs.cgd.2c01177},

issn = {1528-7483},

year  = {2022},

date = {2022-01-01},

journal = {Crystal Growth & Design},

note = {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},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN620,

title = {Slow magnetic relaxation in Fe(II) m-terphenyl complexes},

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

url = {<Go to ISI>://WOS:000885376800001},

doi = {10.1039/d2dt03531f},

issn = {1477-9226},

year  = {2022},

date = {2022-01-01},

journal = {Dalton Transactions},

volume = {51},

number = {47},

pages = {18118-18126},

note = {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},

keywords = {},

pubstate = {published},

tppubtype = {article}

}