Kimika Teorikoa

@article{RiveroSantamaría2024,

title = {Time evolution of natural orbitals in \textit{ab initio} molecular dynamics},

author = {Alejandro Rivero-Santamaría and Mario Piris},

doi = {10.1063/5.0188491},

issn = {1089-7690},

year  = {2024},

date = {2024-02-21},

urldate = {2024-02-21},

journal = {J. Chem. Phys.},

volume = {160},

number = {7},

publisher = {AIP Publishing},

abstract = {<jats:p>This work combines for the first time ab initio molecular dynamics (AIMD) within the Born–Oppenheimer approximation with a global natural orbital functional (GNOF), an approximate functional of the one-particle reduced density matrix. The most prominent feature of GNOF-AIMD is its ability to display the real-time evolution of natural orbitals, providing detailed information on the time-dependent electronic structure of complex systems and processes, including reactive collisions. The quartet ground-state reaction N(4S) + H2(1Σ) → NH(3Σ) + H(2S) is taken as a validation test. Collision energy influences on integral cross sections for different initial rovibrational states of H2 and rotational-state distributions of the NH product are discussed, showing a good agreement with previous high-quality theoretical results.</jats:p>},

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

pubstate = {published},

tppubtype = {article}

}

@article{Aduriz-Arrizabalaga2023,

title = {Rules governing metal coordination in Aβ–Zn(ii) complex models from quantum mechanical calculations},

author = {Julen Aduriz-Arrizabalaga and Jose M. Mercero and David De Sancho and Xabier Lopez},

doi = {10.1039/d3cp02070c},

issn = {1463-9084},

year  = {2023},

date = {2023-10-18},

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

volume = {25},

number = {40},

pages = {27618--27627},

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

abstract = {QM cluster calculations explain the tendency found in the PDB of Aβ–Zn(ii) complexes to be arranged in tetrahedral coordination shells with Zn(ii) interacting with mixed His and Glu/Asp residues.},

keywords = {General Physics and Astronomy, 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-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},

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{Hamzehlou2023,

title = {Shedding light on the microstructural differences of polymer latexes synthesized from bio-based and oil-based C8 acrylate isomers},

author = {Shaghayegh Hamzehlou and Aitor Barquero and Amaia Agirre and Fernando Ruipérez and Jose Ramon Leiza},

doi = {10.1016/j.eurpolymj.2023.112410},

issn = {0014-3057},

journal = {European Polymer Journal},

volume = {198},

publisher = {Elsevier BV},

keywords = {General Physics and Astronomy, Materials Chemistry, Organic Chemistry, Polymers and Plastics},

pubstate = {published},

tppubtype = {article}

}

@article{Mattioni2024,

title = {Vibronic effects on the quantum tunnelling of magnetisation in Kramers single-molecule magnets},

author = {Andrea Mattioni and Jakob K. Staab and William J. A. Blackmore and Daniel Reta and Jake Iles-Smith and Ahsan Nazir and Nicholas F. Chilton},

doi = {10.1038/s41467-023-44486-3},

issn = {2041-1723},

journal = {Nat Commun},

volume = {15},

number = {1},

publisher = {Springer Science and Business Media LLC},

abstract = {AbstractSingle-molecule magnets are among the most promising platforms for achieving molecular-scale data storage and processing. Their magnetisation dynamics are determined by the interplay between electronic and vibrational degrees of freedom, which can couple coherently, leading to complex vibronic dynamics. Building on an ab initio description of the electronic and vibrational Hamiltonians, we formulate a non-perturbative vibronic model of the low-energy magnetic degrees of freedom in monometallic single-molecule magnets. Describing their low-temperature magnetism in terms of magnetic polarons, we are able to quantify the vibronic contribution to the quantum tunnelling of the magnetisation, a process that is commonly assumed to be independent of spin-phonon coupling. We find that the formation of magnetic polarons lowers the tunnelling probability in both amorphous and crystalline systems by stabilising the low-lying spin states. This work, thus, shows that spin-phonon coupling subtly influences magnetic relaxation in single-molecule magnets even at extremely low temperatures where no vibrational excitations are present.},

keywords = {General Biochemistry, General Chemistry, General Physics and Astronomy, Genetics and Molecular Biology, Multidisciplinary},

pubstate = {published},

tppubtype = {article}

}