{"id":17691,"date":"2020-06-20T15:25:00","date_gmt":"2020-06-20T13:25:00","guid":{"rendered":"https:\/\/www.ehu.eus\/chemistry\/theory\/?p=17691"},"modified":"2023-07-06T16:21:08","modified_gmt":"2023-07-06T14:21:08","slug":"all-publications","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/3_publications\/all-publications\/","title":{"rendered":"EJ Publications"},"content":{"rendered":"


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1030 entries<\/span> «<\/a> ‹<\/a> 1 of 21 ›<\/a> »<\/a> <\/div><\/div>\r\n \r\n
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2026<\/h3>\r\n <\/td>\r\n <\/tr>

1030.<\/td>

Sun, Yan; Ricci, G.; Monteverde, M.; Derkach, V.; Chaneli\u00e8re, T.; Aldridge, E.; Casanova, D.; Beljonne, D.; Anthony, J. \u2009E.; Chepelianskii, A. \u2009D.<\/p>

Spin-Dependent Fluorescence Mediated by Antisymmetric Exchange in Triplet Exciton Pairs<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Phys. Rev. Lett., <\/span>vol. 136, <\/span>no. 21, <\/span>2026<\/span>, ISSN: 1079-7114<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1029.<\/td>

Richards, Kieran D.; Wang, Wenzhao; Thielert, Philipp; Green, James D.; Hudson, John M.; Tonnele\u0301, Claire; Casanova, David; Olivier, Yoann; Hele, Timothy J. H.; Richert, Sabine; Li, Feng; Evans, Emrys W.<\/p>

Open- and Closed-ShellRoles of Sensitizer and Annihilatorin Pseudo-Single Component Mixtures for Upconversion<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>vol. 148, <\/span>no. 33, <\/span>pp. 35375\u201335385, <\/span>2026<\/span>, ISSN: 1520-5126<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

@article{Richards2026,
\r\ntitle = {Open- and Closed-ShellRoles of Sensitizer and Annihilatorin Pseudo-Single Component Mixtures for Upconversion},
\r\nauthor = {Kieran D. Richards and Wenzhao Wang and Philipp Thielert and James D. Green and John M. Hudson and Claire Tonnele\u0301 and David Casanova and Yoann Olivier and Timothy J. H. Hele and Sabine Richert and Feng Li and Emrys W. Evans},
\r\ndoi = {10.1021\/jacs.6c04090},
\r\nissn = {1520-5126},
\r\nyear  = {2026},
\r\ndate = {2026-08-26},
\r\nurldate = {2026-08-26},
\r\nvolume = {148},
\r\nnumber = {33},
\r\npages = {35375--35385},
\r\npublisher = {American Chemical Society (ACS)},
\r\nabstract = {<jats:title>Abstract<\/jats:title>
\r\n                  <jats:p>Photochemical upconversion by annihilation of two triplet excitons to a higher-energy singlet state enables energy control of photons in optoelectronics and photonics. Upconversion initiated by a closed-shell sensitizer is limited by energy losses from singlet\u2013triplet intersystem crossing. Here we explore open-shell organic radicals as sensitizers and their closed-shell hydrogenated analogues as annihilators in photon upconversion. The sensitizer combines optical transitions from a triphenylmethyl (TTM-1Cz) radical with energy-degenerate triplet states of an anthracene-based component (DPA) in one molecule (TTM-1Cz-DPA). The difference of one hydrogen atom in its closed-shell counterpart (HTTM-1Cz-DPA) switches the spin-optical properties to an annihilator that can mediate efficient upconversion. Red-to-blue photon upconversion by intermolecular energy transfer, from open-shell sensitizer to closed-shell annihilator, is demonstrated in solution with an apparent anti-Stokes shift higher than 0.9 eV and 7% quantum efficiency. We evaluate this mechanism against true \u2018single component\u2019 mixtures for upconversion and find that the presence of hydrogenated precursor with radicals is essential for high performance. Understanding the emergent spin-optical properties from paired open-shell and closed-shell systems enables new opportunities for energy management from the same molecular frame.<\/jats:p>},
\r\nkeywords = {},
\r\npubstate = {published},
\r\ntppubtype = {article}
\r\n}
\r\n<\/pre><\/div>
Close<\/a><\/p><\/div>
<jats:title>Abstract<\/jats:title>
\r\n                  <jats:p>Photochemical upconversion by annihilation of two triplet excitons to a higher-energy singlet state enables energy control of photons in optoelectronics and photonics. Upconversion initiated by a closed-shell sensitizer is limited by energy losses from singlet\u2013triplet intersystem crossing. Here we explore open-shell organic radicals as sensitizers and their closed-shell hydrogenated analogues as annihilators in photon upconversion. The sensitizer combines optical transitions from a triphenylmethyl (TTM-1Cz) radical with energy-degenerate triplet states of an anthracene-based component (DPA) in one molecule (TTM-1Cz-DPA). The difference of one hydrogen atom in its closed-shell counterpart (HTTM-1Cz-DPA) switches the spin-optical properties to an annihilator that can mediate efficient upconversion. Red-to-blue photon upconversion by intermolecular energy transfer, from open-shell sensitizer to closed-shell annihilator, is demonstrated in solution with an apparent anti-Stokes shift higher than 0.9 eV and 7% quantum efficiency. We evaluate this mechanism against true \u2018single component\u2019 mixtures for upconversion and find that the presence of hydrogenated precursor with radicals is essential for high performance. Understanding the emergent spin-optical properties from paired open-shell and closed-shell systems enables new opportunities for energy management from the same molecular frame.<\/jats:p><\/div>
Close<\/a><\/p><\/div>
1028.<\/td>

Noguchi, Hikaru; Climent, Cla\u0300udia; Tong, Ka-Ming; Yuan, Jennifer; Walsby, Charles J.; Casanova, David; Wolf, Michael O.<\/p>

Elucidatingthe Mechanism of Photoinduced Sulfur MonoxideExtrusion from Dianthryl Sulfoxide<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Journal Of The American Chemical Society, <\/span>vol. 148, <\/span>no. 32, <\/span>pp. 34678\u201334686, <\/span>2026<\/span>, ISSN: 1520-5126<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

@article{Noguchi2026,
\r\ntitle = {Elucidatingthe Mechanism of Photoinduced Sulfur MonoxideExtrusion from Dianthryl Sulfoxide},
\r\nauthor = {Hikaru Noguchi and Cla\u0300udia Climent and Ka-Ming Tong and Jennifer Yuan and Charles J. Walsby and David Casanova and Michael O. Wolf},
\r\ndoi = {10.1021\/jacs.6c09333},
\r\nissn = {1520-5126},
\r\nyear  = {2026},
\r\ndate = {2026-08-19},
\r\nurldate = {2026-08-19},
\r\njournal = {Journal Of The American Chemical Society},
\r\nvolume = {148},
\r\nnumber = {32},
\r\npages = {34678--34686},
\r\npublisher = {American Chemical Society (ACS)},
\r\nabstract = {<jats:title>Abstract<\/jats:title>
\r\n                  <jats:p>Light-induced bond cleavage reactions are powerful tools for constructing complex molecular structures under mild conditions. Among these, extrusion processes enable skeletal reorganization through the elimination of small fragments, granting access to otherwise synthetically challenging frameworks. Photoextrusion that results in the formation of carbon\u2013carbon bonds is particularly intriguing due to the possibility of broad applicability in synthetic chemistry. 9,9\u2032-Dianthrylsulfoxide (9-AnSO) undergoes photoinduced sulfur monoxide (SO) extrusion, resulting in C\u2013C bond formation between the two anthracene groups. This transformation could proceed via a concerted SO elimination or stepwise radical pathway, however the excited-state dynamics remain unclear. SO-trapping and spin-trapping experiments on 9-AnSO, supported by EPR and mass spectrometry, confirm the formation of sulfinyl radicals and rule out pathways involving sulfur extrusion as S or SO2. Triplet sensitization experiments and DFT calculations support a triplet-mediated pathway, consistent with the reduced reactivity observed in the presence of oxygen. In contrast, 1,1\u2032- and 2,2\u2032-bridged isomers show no photochemical reactivity, demonstrating strong positional dependence of the C\u2013S homolysis reaction. These findings provide direct evidence for a stepwise radical mechanism for SO extrusion, establish the structural features controlling photochemical C\u2013S bond cleavage in dianthryl sulfoxides, and offer design principles for new light-responsive molecules.<\/jats:p>},
\r\nkeywords = {},
\r\npubstate = {published},
\r\ntppubtype = {article}
\r\n}
\r\n<\/pre><\/div>
Close<\/a><\/p><\/div>
<jats:title>Abstract<\/jats:title>
\r\n                  <jats:p>Light-induced bond cleavage reactions are powerful tools for constructing complex molecular structures under mild conditions. Among these, extrusion processes enable skeletal reorganization through the elimination of small fragments, granting access to otherwise synthetically challenging frameworks. Photoextrusion that results in the formation of carbon\u2013carbon bonds is particularly intriguing due to the possibility of broad applicability in synthetic chemistry. 9,9\u2032-Dianthrylsulfoxide (9-AnSO) undergoes photoinduced sulfur monoxide (SO) extrusion, resulting in C\u2013C bond formation between the two anthracene groups. This transformation could proceed via a concerted SO elimination or stepwise radical pathway, however the excited-state dynamics remain unclear. SO-trapping and spin-trapping experiments on 9-AnSO, supported by EPR and mass spectrometry, confirm the formation of sulfinyl radicals and rule out pathways involving sulfur extrusion as S or SO2. Triplet sensitization experiments and DFT calculations support a triplet-mediated pathway, consistent with the reduced reactivity observed in the presence of oxygen. In contrast, 1,1\u2032- and 2,2\u2032-bridged isomers show no photochemical reactivity, demonstrating strong positional dependence of the C\u2013S homolysis reaction. These findings provide direct evidence for a stepwise radical mechanism for SO extrusion, establish the structural features controlling photochemical C\u2013S bond cleavage in dianthryl sulfoxides, and offer design principles for new light-responsive molecules.<\/jats:p><\/div>
Close<\/a><\/p><\/div>
1027.<\/td>

Cioslowski, Jerzy; Dominguez, Javier; Matito, Eduard<\/p>

Refractory to Improvement: A Cautionary Tale of Two-ElectronDensities Computed with One-Electron Basis Sets and of Their Employmentin Quantum-Chemical Formalisms<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Journal of Chemical Theory and Computation, <\/span>vol. 22, <\/span>no. 15, <\/span>pp. 7609\u20137623, <\/span>2026<\/span>, ISSN: 1549-9626<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

@article{Cioslowski2026,
\r\ntitle = {Refractory to Improvement: A Cautionary Tale of Two-ElectronDensities Computed with One-Electron Basis Sets and of Their Employmentin Quantum-Chemical Formalisms},
\r\nauthor = {Jerzy Cioslowski and Javier Dominguez and Eduard Matito},
\r\ndoi = {10.1021\/acs.jctc.6c00413},
\r\nissn = {1549-9626},
\r\nyear  = {2026},
\r\ndate = {2026-08-11},
\r\nurldate = {2026-08-11},
\r\njournal = {Journal of Chemical Theory and Computation},
\r\nvolume = {22},
\r\nnumber = {15},
\r\npages = {7609--7623},
\r\npublisher = {American Chemical Society (ACS)},
\r\nabstract = {<jats:title>Abstract<\/jats:title>
\r\n                  <jats:p>A report on detailed investigations of the properties of the approximate on-top two-electron densities \u03a6(r\u20d7) computed with one-electron basis functions is presented. The key findings of these investigations, which also concern the reduced variant of \u03a6(r\u20d7), i.e.,\u03d5(r\u2192)=4\u03a6(r\u2192)[\u03c11(r\u2192)]2 [where \u03c11(r\u20d7) is the one-electron density], are as follows: 1) \u03a6(r\u20d7) converge extremely slowly to the complete basis set (CBS) limits, their errors asymptotically scaling \u223cN\u22121\/3 with the number N of basis functions (as contrasted with the \u223cN\u22121 error scaling of the electronic energy); 2) this slow convergence results in gross inaccuracies of the approximate \u03a6(r\u20d7) computed with standard basis sets; 3) the errors in these \u03a6(r\u20d7) are, in general, refractory to reduction with standard convergence acceleration techniques such as the CBS-limit extrapolation; 4) it is essential to make a distinction between the physically meaningful genuine \u03a6(r\u20d7) (such as those produced by highly accurate calculations) and the contrived ones (such as those appearing in some variants of the Kohn\u2013Sham formalism and in overly simplistic models) that are merely auxiliary quantities to which no physical meaning should be attached; 5) due to the presence of spurious features in the contrived \u03a6(r\u20d7), their employment in the analysis of electronic structure leads to false and misleading conclusions on chemical bonding and electron correlation; and 6) the MC-PDFT formalism suffers from a hidden \u201cdouble-counting\u201d problem, whose presence is masked for sufficiently small active spaces by its use of the contrived \u03a6(r\u20d7).<\/jats:p>},
\r\nkeywords = {},
\r\npubstate = {published},
\r\ntppubtype = {article}
\r\n}
\r\n<\/pre><\/div>
Close<\/a><\/p><\/div>
<jats:title>Abstract<\/jats:title>
\r\n                  <jats:p>A report on detailed investigations of the properties of the approximate on-top two-electron densities \u03a6(r\u20d7) computed with one-electron basis functions is presented. The key findings of these investigations, which also concern the reduced variant of \u03a6(r\u20d7), i.e.,\u03d5(r\u2192)=4\u03a6(r\u2192)[\u03c11(r\u2192)]2 [where \u03c11(r\u20d7) is the one-electron density], are as follows: 1) \u03a6(r\u20d7) converge extremely slowly to the complete basis set (CBS) limits, their errors asymptotically scaling \u223cN\u22121\/3 with the number N of basis functions (as contrasted with the \u223cN\u22121 error scaling of the electronic energy); 2) this slow convergence results in gross inaccuracies of the approximate \u03a6(r\u20d7) computed with standard basis sets; 3) the errors in these \u03a6(r\u20d7) are, in general, refractory to reduction with standard convergence acceleration techniques such as the CBS-limit extrapolation; 4) it is essential to make a distinction between the physically meaningful genuine \u03a6(r\u20d7) (such as those produced by highly accurate calculations) and the contrived ones (such as those appearing in some variants of the Kohn\u2013Sham formalism and in overly simplistic models) that are merely auxiliary quantities to which no physical meaning should be attached; 5) due to the presence of spurious features in the contrived \u03a6(r\u20d7), their employment in the analysis of electronic structure leads to false and misleading conclusions on chemical bonding and electron correlation; and 6) the MC-PDFT formalism suffers from a hidden \u201cdouble-counting\u201d problem, whose presence is masked for sufficiently small active spaces by its use of the contrived \u03a6(r\u20d7).<\/jats:p><\/div>
Close<\/a><\/p><\/div>
1026.<\/td>

Chuiko, Valerii; Ayers, Paul W.; Matito, Eduard<\/p>

Toward more accurate natural orbital functional approximations: Including 4-index cumulant contributions<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>The Journal of Chemical Physics, <\/span>vol. 165, <\/span>no. 5, <\/span>2026<\/span>, ISSN: 1089-7690<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

@article{Chuiko2026,
\r\ntitle = {Toward more accurate natural orbital functional approximations: Including 4-index cumulant contributions},
\r\nauthor = {Valerii Chuiko and Paul W. Ayers and Eduard Matito},
\r\ndoi = {10.1063\/5.0326054},
\r\nissn = {1089-7690},
\r\nyear  = {2026},
\r\ndate = {2026-08-07},
\r\nurldate = {2026-08-07},
\r\njournal = {The Journal of Chemical Physics},
\r\nvolume = {165},
\r\nnumber = {5},
\r\npublisher = {AIP Publishing},
\r\nabstract = {<jats:p>Accurate modeling of bond breaking remains a central challenge for reduced density matrix functional theory (RDMFT). Although some modern functionals can yield reasonably accurate dissociation energies, they often fail to reproduce key properties of the dissociated fragments, such as a vanishing fragment population covariance (also known as the delocalization index) and the correct total spin angular momentum of each fragment (local spin). In this study, we revisit the construction of natural orbital functionals by correcting the cumulant contribution produced by the PNOF5 functional. Our method enforces known contributions of the cumulant to local spin fragments and the delocalization index at the dissociation limit. We obtain the closest cumulant consistent with these physically motivated constraints and subsequently purify the corresponding one- and two-electron reduced density matrices by imposing the standard P, Q, and\u00a0GN-representability conditions. The resulting functional yields improved behavior in strongly correlated regimes. Benchmarking on the dissociation of the singlet states of N2, NO+, O2, S2, and CO shows that, in the dissociation regime, the energies computed from the updated cumulant exactly reproduce the complete active space self-consistent field energies. We further analyze the limitations of the approach and identify scenarios in which the current approach performs poorly. This study provides a pathway for systematically improving natural orbital functionals to achieve reliable bond-breaking calculations within RDMFT.<\/jats:p>},
\r\nkeywords = {},
\r\npubstate = {published},
\r\ntppubtype = {article}
\r\n}
\r\n<\/pre><\/div>
Close<\/a><\/p><\/div>
<jats:p>Accurate modeling of bond breaking remains a central challenge for reduced density matrix functional theory (RDMFT). Although some modern functionals can yield reasonably accurate dissociation energies, they often fail to reproduce key properties of the dissociated fragments, such as a vanishing fragment population covariance (also known as the delocalization index) and the correct total spin angular momentum of each fragment (local spin). In this study, we revisit the construction of natural orbital functionals by correcting the cumulant contribution produced by the PNOF5 functional. Our method enforces known contributions of the cumulant to local spin fragments and the delocalization index at the dissociation limit. We obtain the closest cumulant consistent with these physically motivated constraints and subsequently purify the corresponding one- and two-electron reduced density matrices by imposing the standard P, Q, and\u00a0GN-representability conditions. The resulting functional yields improved behavior in strongly correlated regimes. Benchmarking on the dissociation of the singlet states of N2, NO+, O2, S2, and CO shows that, in the dissociation regime, the energies computed from the updated cumulant exactly reproduce the complete active space self-consistent field energies. We further analyze the limitations of the approach and identify scenarios in which the current approach performs poorly. This study provides a pathway for systematically improving natural orbital functionals to achieve reliable bond-breaking calculations within RDMFT.<\/jats:p><\/div>
Close<\/a><\/p><\/div>
1025.<\/td>

Irigoyen, Mikel; Marchand, Alice; de Pariza, Xabier Lopez; Melchin, Timo; Barquero, Aitor; Matxain, Jon M.; Sardo\u0301n, Haritz; Leiza, Jose R.; Ruipe\u0301rez, Fernando<\/p>

Quantum-Chemical Study for Understanding the Low Incorporationof 2-Methylen-1,3-Dioxepane (MDO) in Radical Ring-Opening Copolymerizationwith Vinyl Monomers<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Macromolecules, <\/span>vol. 59, <\/span>no. 14, <\/span>pp. 8509\u20138521, <\/span>2026<\/span>, ISSN: 1520-5835<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

@article{Irigoyen2026,
\r\ntitle = {Quantum-Chemical Study for Understanding the Low Incorporationof 2-Methylen-1,3-Dioxepane (MDO) in Radical Ring-Opening Copolymerizationwith Vinyl Monomers},
\r\nauthor = {Mikel Irigoyen and Alice Marchand and Xabier Lopez de Pariza and Timo Melchin and Aitor Barquero and Jon M. Matxain and Haritz Sardo\u0301n and Jose R. Leiza and Fernando Ruipe\u0301rez},
\r\ndoi = {10.1021\/acs.macromol.6c00681},
\r\nissn = {1520-5835},
\r\nyear  = {2026},
\r\ndate = {2026-07-28},
\r\nurldate = {2026-07-28},
\r\njournal = {Macromolecules},
\r\nvolume = {59},
\r\nnumber = {14},
\r\npages = {8509--8521},
\r\npublisher = {American Chemical Society (ACS)},
\r\nabstract = {<jats:title>Abstract<\/jats:title>
\r\n                  <jats:p>Radical ring-opening polymerization (rROP) of cyclic ketene acetals (CKAs), particularly 2-methylene-1,3-dioxepane (MDO), offers a robust pathway to introduce degradable ester linkages into nondegradable vinyl backbones. However, the rational design of these materials is currently hindered by highly comonomer-dependent open-to-closed (ester vs acetal) incorporation ratios. In this study, a rigorous density functional theory (DFT) framework integrating systematic conformational sampling and implicit solvation is employed to establish a unified structure\u2013reactivity map for MDO copolymerization across a diverse set of vinyl monomers. The computational results reveal that while MDO homopolymerization is thermodynamically driven toward quantitative ring opening due to the irreversibility of the open-chain radical, copolymerization is governed by a fine-tuned competition between the kinetic accessibility of vinyl addition and the stability of the resulting cyclic adduct. The closed-propagation barrier is primarily dictated by a SOMO\u2013LUMO interaction, where the electronic nature and \u03b1-substitution of the comonomer modulate orbital overlap and energy. Three distinct reactivity regimes are identified: (1) high open incorporation (e.g., MDO, crotonates), where high vinyl barriers and adduct reversibility favor \u03b2-scission; (2) intermediate competition (e.g., vinyl acetate); and (3) ring-retention dominance (e.g., acrylates), where rapid vinyl addition and deep thermodynamic stabilization suppress the degradable pathway. This work provides a qualitative molecular basis for the rational selection of comonomers to maximize CKA incorporation in the open form for next-generation sustainable vinyl polymers.<\/jats:p>},
\r\nkeywords = {},
\r\npubstate = {published},
\r\ntppubtype = {article}
\r\n}
\r\n<\/pre><\/div>
Close<\/a><\/p><\/div>
<jats:title>Abstract<\/jats:title>
\r\n                  <jats:p>Radical ring-opening polymerization (rROP) of cyclic ketene acetals (CKAs), particularly 2-methylene-1,3-dioxepane (MDO), offers a robust pathway to introduce degradable ester linkages into nondegradable vinyl backbones. However, the rational design of these materials is currently hindered by highly comonomer-dependent open-to-closed (ester vs acetal) incorporation ratios. In this study, a rigorous density functional theory (DFT) framework integrating systematic conformational sampling and implicit solvation is employed to establish a unified structure\u2013reactivity map for MDO copolymerization across a diverse set of vinyl monomers. The computational results reveal that while MDO homopolymerization is thermodynamically driven toward quantitative ring opening due to the irreversibility of the open-chain radical, copolymerization is governed by a fine-tuned competition between the kinetic accessibility of vinyl addition and the stability of the resulting cyclic adduct. The closed-propagation barrier is primarily dictated by a SOMO\u2013LUMO interaction, where the electronic nature and \u03b1-substitution of the comonomer modulate orbital overlap and energy. Three distinct reactivity regimes are identified: (1) high open incorporation (e.g., MDO, crotonates), where high vinyl barriers and adduct reversibility favor \u03b2-scission; (2) intermediate competition (e.g., vinyl acetate); and (3) ring-retention dominance (e.g., acrylates), where rapid vinyl addition and deep thermodynamic stabilization suppress the degradable pathway. This work provides a qualitative molecular basis for the rational selection of comonomers to maximize CKA incorporation in the open form for next-generation sustainable vinyl polymers.<\/jats:p><\/div>
Close<\/a><\/p><\/div>
1024.<\/td>

Loizate, Mikel; Le\u0302, Tra\u0302n Ngo\u0323c Khanh; Picchio, Matias L.; Zubeltzu, Jon; Formoso, Elena; Fro\u0308mbgen, Tom; Kirchner, Barbara; Tassaing, Thierry; Rezabal, Elixabete<\/p>

Hydrogen-bond networks and proton transfer in choline geranate: insights from IR spectroscopy<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Phys. Chem. Chem. Phys., <\/span>vol. 28, <\/span>no. 28, <\/span>pp. 17605\u201317614, <\/span>2026<\/span>, ISSN: 1463-9084<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1023.<\/td>

Verdugo, Marta Costa; Mart\u00ednez-Mart\u00ednez, Virginia; Hernandez-Fernandez, Laura; Re, Francesca; Rezabal, Elixabete; Salassa, Luca<\/p>

Reshaping Ru polypyridyl photochemistry with choline\u2013geranate (CAGE) ionic liquids<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Chem. Commun., <\/span>vol. 62, <\/span>no. 55, <\/span>pp. 13757\u201313761, <\/span>2026<\/span>, ISSN: 1364-548X<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1022.<\/td>

Lew-Yee, Juan Felipe Huan; Rezabal, Elixabete; Lopez, Xabier; Piris, Mario; Mercero, Jose M.<\/p>

A Python-Based Module for Exploring Machine Learning-Inspired Optimization Algorithms Using Quantum Chemistry<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>J. Chem. Educ., <\/span>vol. 103, <\/span>no. 7, <\/span>pp. 3929\u20133937, <\/span>2026<\/span>, ISSN: 1938-1328<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1021.<\/td>

Chithra, Sree; Pigot, Corentin; Tonnel\u00e9, Claire; Redman, Ashley J.; Richert, Sabine; Casanova, David; Gray, Victor<\/p>

Electron transfer from singlet fission dimers: possibilities and limitations<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Chem. Sci., <\/span>vol. 17, <\/span>no. 26, <\/span>pp. 12970\u201312980, <\/span>2026<\/span>, ISSN: 2041-6539<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1020.<\/td>

Wu, Yifan; Wang, Bipeng; Chaudhary, Mohit; Casanova, David; Prezhdo, Oleg V.<\/p>

Efficient Nonadiabatic Molecular Dynamics with Machine Learning Hamiltonian Interpolation<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>J. Phys. Chem. Lett., <\/span>vol. 17, <\/span>no. 26, <\/span>pp. 7328\u20137335, <\/span>2026<\/span>, ISSN: 1948-7185<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1019.<\/td>

Churchill, Olivia; Martin, Robert; Lockyer, Selena J.; Whitehead, George F. S.; Timco, Grigore A.; Collison, David; McInnes, Eric J. L.; Reta, Daniel; Schnack, J\u00fcrgen; Winpenny, Richard E. P.<\/p>

A new {Cr10Ni4} seahorse featuring an oxalate ligand<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Inorganic Chemistry Communications, <\/span>vol. 190, <\/span>2026<\/span>, ISSN: 1387-7003<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1018.<\/td>

Jim\u00e9nez-Garc\u00eda, Juan Carlos; L\u00f3pez-Gallego, Fernando; L\u00f3pez, Xabier; Sancho, David De<\/p>

MartiniSurf: Automated Simulations of Surface-Immobilized Biomolecular Systems with Martini<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>J. Chem. Inf. Model., <\/span>2026<\/span>, ISSN: 1549-960X<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1017.<\/td>

Teotonico, Jacopo; Ruip\u00e9rez, Fernando; Ballard, Nicholas<\/p>

Dynamic exchange in vinylogous urethane vitrimers: computational and experimental approaches to screen structure\u2013property relationships of dynamic bonds<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Polym. Chem., <\/span>vol. 17, <\/span>no. 23, <\/span>pp. 2479\u20132490, <\/span>2026<\/span>, ISSN: 1759-9962<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1016.<\/td>

Santamar\u00eda, Guillermo; Siddi, Francesco; Carreras, Abel; Dettori, Riccardo; Simoncelli, Michele; Melis, Claudio; Casanova, David; Beljonne, David<\/p>

Anharmonic Effects Revealed by Temperature-Dependent Phonon Lifetimes and Thermal Conductivities in a \u03c0-Conjugated Molecular Crystal<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>J. Chem. Theory Comput., <\/span>vol. 22, <\/span>no. 11, <\/span>pp. 5742\u20135751, <\/span>2026<\/span>, ISSN: 1549-9626<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1015.<\/td>

Loirette-Pelous, Aurelian; Boto, Roberto A.; Aizpurua, Javier; Esteban, Ruben<\/p>

Addressing Intramolecular Vibrational Redistribution in a Single Molecule through Pump and Probe Surface-Enhanced Vibrational Spectroscopy<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>ACS Photonics, <\/span>vol. 13, <\/span>no. 11, <\/span>pp. 3088\u20133101, <\/span>2026<\/span>, ISSN: 2330-4022<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1014.<\/td>

Armentia, Lydia; L\u00f3pez, Xabier; Sancho, David De<\/p>

Molecular determinants of arginine versus lysine cation\u2013\u03c0 interactions in biomolecular condensates<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Commun Chem, <\/span>vol. 9, <\/span>no. 1, <\/span>Forthcoming, ISSN: 2399-3669<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1013.<\/td>

Hannan, Robert J.; Vondran, Alexandria M.; Cho, Sunghwan; Hanson, Kerry M.; Tonnel\u00e9, Claire; Casanova, David; Bardeen, Christopher J.; Bahamonde, Ana<\/p>

Photochemical reduction of aryl chlorides, bromides, and iodides via<\/i> ternary EDA complexes with guanidine bases<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Chem. Sci., <\/span>vol. 17, <\/span>no. 17, <\/span>pp. 8486\u20138492, <\/span>2026<\/span>, ISSN: 2041-6539<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1012.<\/td>

Quintero, Sergio Moles; Brotons\u2010Rufes, Artur; Casademont\u2010Reig, Irene; Poater, Albert; Sol\u00e0, Miquel; Posada\u2010P\u00e9rez, Sergio; Alonso, Mercedes<\/p>

Quantum Interference and Aromaticity Control in Triazine\u2010Based Molecular Junctions: A Combined <scp>G<\/scp> reen's Function and Density Functional Theory Study<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>J Comput Chem, <\/span>vol. 47, <\/span>no. 10, <\/span>2026<\/span>, ISSN: 1096-987X<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

@article{Quintero2026,
\r\ntitle = {Quantum Interference and Aromaticity Control in Triazine\u2010Based Molecular Junctions: A Combined                    <scp>G<\/scp>                    reen's Function and Density Functional Theory Study},
\r\nauthor = {Sergio Moles Quintero and Artur Brotons\u2010Rufes and Irene Casademont\u2010Reig and Albert Poater and Miquel Sol\u00e0 and Sergio Posada\u2010P\u00e9rez and Mercedes Alonso},
\r\ndoi = {10.1002\/jcc.70371},
\r\nissn = {1096-987X},
\r\nyear  = {2026},
\r\ndate = {2026-04-15},
\r\nurldate = {2026-04-15},
\r\njournal = {J Comput Chem},
\r\nvolume = {47},
\r\nnumber = {10},
\r\npublisher = {Wiley},
\r\nabstract = {<jats:title>ABSTRACT<\/jats:title>
\r\n                  <jats:p>
\r\n                    Molecular electronics provides a powerful platform to explore quantum transport phenomena at the single\u2010molecule level, where charge transport is governed by molecular structure, connectivity, and electronic delocalization. In this work, we present a comprehensive computational study of electron transport through triazine\u2010based molecular junctions inspired by graphitic carbon nitride motifs. Using a bottom\u2010up approach, we investigate a hierarchy of molecular models ranging from triazine monomers to heptazine and tri\u2010heptazine scaffolds. Electron transport properties are analyzed within the nonequilibrium Green's function formalism combined with density functional theory (DFT), focusing on transmission spectra, local transmission pathways, and quantum interference effects. We show that nitrogen\u2010rich conjugated frameworks exhibit a rich variety of interference patterns, including constructive, destructive, and shifted destructive quantum interference, which are highly sensitive to molecular connectivity and substitution patterns. Orbital selection rules and pathway analyses are employed to rationalize the emergence and position of interference features. Furthermore, we demonstrate that substituent effects modulate molecular conductance in a topology\u2010dependent manner, and that changes in electronic delocalization, quantified through aromaticity descriptors such as HOMA, MCI, AV1245, and AV
\r\n                    <jats:sub>min<\/jats:sub>
\r\n                    , correlate with transmission behavior. In extended triazine\u2010based architectures, the interplay between competing transmission pathways leads to nontrivial aromaticity\u2013conductance relationships.
\r\n                  <\/jats:p>},
\r\nkeywords = {},
\r\npubstate = {published},
\r\ntppubtype = {article}
\r\n}
\r\n<\/pre><\/div>
Close<\/a><\/p><\/div>
<jats:title>ABSTRACT<\/jats:title>
\r\n                  <jats:p>
\r\n                    Molecular electronics provides a powerful platform to explore quantum transport phenomena at the single\u2010molecule level, where charge transport is governed by molecular structure, connectivity, and electronic delocalization. In this work, we present a comprehensive computational study of electron transport through triazine\u2010based molecular junctions inspired by graphitic carbon nitride motifs. Using a bottom\u2010up approach, we investigate a hierarchy of molecular models ranging from triazine monomers to heptazine and tri\u2010heptazine scaffolds. Electron transport properties are analyzed within the nonequilibrium Green's function formalism combined with density functional theory (DFT), focusing on transmission spectra, local transmission pathways, and quantum interference effects. We show that nitrogen\u2010rich conjugated frameworks exhibit a rich variety of interference patterns, including constructive, destructive, and shifted destructive quantum interference, which are highly sensitive to molecular connectivity and substitution patterns. Orbital selection rules and pathway analyses are employed to rationalize the emergence and position of interference features. Furthermore, we demonstrate that substituent effects modulate molecular conductance in a topology\u2010dependent manner, and that changes in electronic delocalization, quantified through aromaticity descriptors such as HOMA, MCI, AV1245, and AV
\r\n                    <jats:sub>min<\/jats:sub>
\r\n                    , correlate with transmission behavior. In extended triazine\u2010based architectures, the interplay between competing transmission pathways leads to nontrivial aromaticity\u2013conductance relationships.
\r\n                  <\/jats:p><\/div>
Close<\/a><\/p><\/div>
1011.<\/td>

Gastearena, Xuban; Ruip\u00e9rez, Fernando; Barroso-Bujans, Fabienne; Lam, Anabel; Matxain, Jon M.<\/p>

An insight into the monomeric isomerism in the polymerization of glycidol with B(C6F5)3: A DFT study of the initiation, propagation and cyclization steps<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Polymer, <\/span>vol. 350, <\/span>no. 129792, <\/span>2026<\/span>, ISSN: 0032-3861<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1010.<\/td>

Kanavos, Ioannis; Nakahata, Douglas H.; Barrett, Madeleine S.; dos Santos, Anc\u00e9ly F.; Zubiria-Ulacia, Maria; Pieslinger, German E.; da Silva Teixeira, Ana Beatriz; Medeiros, Isadora; Rocha, Clarissa Ribeiro Reily; Eberle, Jonas; Lobinski, Ryszard; Matxain, Jon Mattin; Hall, Matthew D.; Angeli, Jos\u00e9 P. Friedmann; Arn\u00e9r, Elias S. J.; Ronga, Luisa; de Paiva, Raphael E. F.<\/p>

What lies beyond thioredoxin reductase? Cyclometallated gold compounds reveal Sec selectivity in glutathione peroxidases<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Free Radical Biology and Medicine, <\/span>vol. 247, <\/span>pp. 139\u2013156, <\/span>2026<\/span>, ISSN: 0891-5849<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1009.<\/td>

Rodriguez, Alba; Formoso, Elena; Knudsen, Birgitta R.; Tesauro, Cinzia; Fuertes, Maria; Alonso, Concepcion<\/p>

Synthesis, Biological Evaluation, and Theoretical Study of Indenoquinolinylphosphine Oxide Derivatives as Topoisomerase 1 Inhibitors and Antiproliferative Agents<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>ChemMedChem, <\/span>vol. 21, <\/span>no. 5, <\/span>2026<\/span>, ISSN: 1860-7187<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

@article{Rodriguez2026,
\r\ntitle = {Synthesis, Biological Evaluation, and Theoretical Study of Indenoquinolinylphosphine Oxide Derivatives as Topoisomerase 1 Inhibitors and Antiproliferative Agents},
\r\nauthor = {Alba Rodriguez and Elena Formoso and Birgitta R. Knudsen and Cinzia Tesauro and Maria Fuertes and Concepcion Alonso},
\r\ndoi = {10.1002\/cmdc.202500751},
\r\nissn = {1860-7187},
\r\nyear  = {2026},
\r\ndate = {2026-03-13},
\r\nurldate = {2026-03-13},
\r\njournal = {ChemMedChem},
\r\nvolume = {21},
\r\nnumber = {5},
\r\npublisher = {Wiley},
\r\nabstract = {<jats:p>
\r\n                    The topoisomerase 1 (TOP1) enzymatic inhibition and antiproliferative activity of phosphorated indenoquinoline derivatives were investigated. First, the preparation of new hybrid quinoline and tetrahydroquinoline structures with a phosphine oxide group was performed by a two\u2010step Povarov type [4\u2009+\u20092]\u2010cycloaddition reaction between the corresponding phosphorated aldimines with indene in the presence of BF
\r\n                    <jats:sub>3<\/jats:sub>
\r\n                    \u00b7Et
\r\n                    <jats:sub>2<\/jats:sub>
\r\n                    O, affording corresponding 1,2,3,4\u2010tetrahydroindeno[2,1\u2010c]quinolinylphosphine oxides
\r\n                    <jats:bold>9<\/jats:bold>
\r\n                    , 7H\u2010indeno[2,1\u2010c]quinolinylphosphine oxides
\r\n                    <jats:bold>10<\/jats:bold>
\r\n                    and 7\u2010oxoindeno[2,1\u2010c]quinolinylphosphine oxides
\r\n                    <jats:bold>11<\/jats:bold>
\r\n                    with good yields. The synthesized derivatives were evaluated as TOP1 inhibitors, showing that some derivatives (
\r\n                    <jats:bold>9f<\/jats:bold>
\r\n                    ,
\r\n                    <jats:bold>9g<\/jats:bold>
\r\n                    ,
\r\n                    <jats:bold>9l<\/jats:bold>
\r\n                    , and
\r\n                    <jats:bold>11m<\/jats:bold>
\r\n                    ) show better or similar activity to the reference compound (CPT) at 1\u2009min. The synthesized derivatives were screened for their antiproliferative activity in different cancerous cell lines, and all of them present a higher selective cytotoxicity in the human lung adenocarcinoma cell line (A549), than in the others. In contrast, almost none of the synthesized phosphorated compounds exhibited antiproliferative activity toward nonmalignant lung fibroblasts MCR5. These results suggest that phosphine oxide\u2010substituted quinoline derivatives have important properties as TOP1 inhibitors and show an interesting cytotoxicity against six different cancerous cell lines.
\r\n                  <\/jats:p>},
\r\nkeywords = {},
\r\npubstate = {published},
\r\ntppubtype = {article}
\r\n}
\r\n<\/pre><\/div>
Close<\/a><\/p><\/div>
<jats:p>
\r\n                    The topoisomerase 1 (TOP1) enzymatic inhibition and antiproliferative activity of phosphorated indenoquinoline derivatives were investigated. First, the preparation of new hybrid quinoline and tetrahydroquinoline structures with a phosphine oxide group was performed by a two\u2010step Povarov type [4\u2009+\u20092]\u2010cycloaddition reaction between the corresponding phosphorated aldimines with indene in the presence of BF
\r\n                    <jats:sub>3<\/jats:sub>
\r\n                    \u00b7Et
\r\n                    <jats:sub>2<\/jats:sub>
\r\n                    O, affording corresponding 1,2,3,4\u2010tetrahydroindeno[2,1\u2010c]quinolinylphosphine oxides
\r\n                    <jats:bold>9<\/jats:bold>
\r\n                    , 7H\u2010indeno[2,1\u2010c]quinolinylphosphine oxides
\r\n                    <jats:bold>10<\/jats:bold>
\r\n                    and 7\u2010oxoindeno[2,1\u2010c]quinolinylphosphine oxides
\r\n                    <jats:bold>11<\/jats:bold>
\r\n                    with good yields. The synthesized derivatives were evaluated as TOP1 inhibitors, showing that some derivatives (
\r\n                    <jats:bold>9f<\/jats:bold>
\r\n                    ,
\r\n                    <jats:bold>9g<\/jats:bold>
\r\n                    ,
\r\n                    <jats:bold>9l<\/jats:bold>
\r\n                    , and
\r\n                    <jats:bold>11m<\/jats:bold>
\r\n                    ) show better or similar activity to the reference compound (CPT) at 1\u2009min. The synthesized derivatives were screened for their antiproliferative activity in different cancerous cell lines, and all of them present a higher selective cytotoxicity in the human lung adenocarcinoma cell line (A549), than in the others. In contrast, almost none of the synthesized phosphorated compounds exhibited antiproliferative activity toward nonmalignant lung fibroblasts MCR5. These results suggest that phosphine oxide\u2010substituted quinoline derivatives have important properties as TOP1 inhibitors and show an interesting cytotoxicity against six different cancerous cell lines.
\r\n                  <\/jats:p><\/div>
Close<\/a><\/p><\/div>
1008.<\/td>

Toldo, Josene M.; Staab, Jakob K.; Matito, Eduard; Foroutan-Nejad, Cina; Ottosson, Henrik<\/p>

Deciphering the molecular origin of the 19.3 eV electronic excitation energy of H 3<\/sub> +<\/sup><\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Chem. Sci., <\/span>vol. 17, <\/span>no. 10, <\/span>pp. 5029\u20135037, <\/span>2026<\/span>, ISSN: 2041-6539<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1007.<\/td>

Owona, Josianne; Goto, Selom J.; Truflandier, Lionel; Tonnel\u00e9, Claire; Castet, Fr\u00e9d\u00e9ric<\/p>

Pressure- and aggregation-induced modulation of linear and nonlinear optical properties in a push\u2013pull chromophore: insights from computational modelling<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Phys. Chem. Chem. Phys., <\/span>vol. 28, <\/span>no. 10, <\/span>pp. 6636\u20136648, <\/span>2026<\/span>, ISSN: 1463-9084<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1006.<\/td>

Nyvel, Louis Van; Casademont-Reig, Irene; Eeckhoudt, Jochen; Quintero, Sergio Moles; Proft, Frank De; Geerlings, Paul; Alonso, Mercedes<\/p>

Interplay between diradical character, aromaticity and conductance in oligothiophenes<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Chem. Sci., <\/span>vol. 17, <\/span>no. 10, <\/span>pp. 5125\u20135144, <\/span>2026<\/span>, ISSN: 2041-6539<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1005.<\/td>

Mitxelena, Ion; Lew-Yee, Juan Felipe Huan; Piris, Mario<\/p>

5- and 6-Membered Rings: A Natural Orbital Functional Study<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Journal of Chemical Theory and Computation, <\/span>vol. 22, <\/span>iss. 6, <\/span>pp. 2799-2807, <\/span>2026<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

@article{nokey,
\r\ntitle = {5- and 6-Membered Rings: A Natural Orbital Functional Study},
\r\nauthor = {Ion Mitxelena and Juan Felipe Huan Lew-Yee and Mario Piris},
\r\ndoi = {https:\/\/doi.org\/10.1021\/acs.jctc.5c01861},
\r\nyear  = {2026},
\r\ndate = {2026-03-05},
\r\nurldate = {2026-03-05},
\r\njournal = {Journal of Chemical Theory and Computation},
\r\nvolume = {22},
\r\nissue = {6},
\r\npages = {2799-2807},
\r\nabstract = {The Global Natural Orbital Functional (GNOF) provides a straightforward approach to capture most electron correlation effects without needing perturbative corrections or limited active spaces selection. In this work, we evaluate both the original GNOF and its modified variant, GNOFm, on a set of twelve 5- and 6-membered molecular rings, systems characterized primarily by dynamic correlation. This reference set is vital as it comprises essential substructures of more complex molecules. We report complete-basis-set limit correlation energies for GNOF, GNOFm, and the benchmark CCSD(T) method. Across the Dunning basis sets, both functionals deliver a balanced and accurate description of the molecular set, with GNOFm showing small but systematic improvements while preserving the overall robustness of the original formulation. These results confirm the reliability of the GNOF family and its ability to capture dynamic correlation effects.},
\r\nkeywords = {},
\r\npubstate = {published},
\r\ntppubtype = {article}
\r\n}
\r\n<\/pre><\/div>
Close<\/a><\/p><\/div>
1004.<\/td>

Luna, Emelin; Olazabal, Ion; de Somer, Tobias; Nachtergaele, Pieter; Lopez, Xabier; Ximenis, Marta; de Meester, Steven; Sardon, Haritz<\/p>

Solvent switch strategy to facilitate the downstream process of chemical recycling of plastics<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Resources, Conservation and Recycling, <\/span>vol. 226, <\/span>2026<\/span>, ISSN: 0921-3449<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1003.<\/td>

Jim\u00e9nez-Garc\u00eda, Juan Carlos; Zeballos, Nicoll; L\u00f3pez-Gallego, Fernando; L\u00f3pez, Xabier; Sancho, David De<\/p>

Mechanistic Determinants of Oriented Enzyme Immobilization from Martini Simulations<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>J. Phys. Chem. Lett., <\/span>vol. 17, <\/span>no. 7, <\/span>pp. 2094\u20132102, <\/span>2026<\/span>, ISSN: 1948-7185<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1002.<\/td>

Lew-Yee, Juan Felipe Huan; Mitxelena, Ion; del Campo, Jorge M.; Piris, Mario<\/p>

DoNOF 2.0: A modern open-source electronic structure program for natural orbital functionals<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>The Journal of Chemical Physics, <\/span>vol. 164, <\/span>iss. 7, <\/span>pp. 072501, <\/span>2026<\/span>, ISSN: 1089-7690<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

@article{Lew-Yee2026,
\r\ntitle = {DoNOF 2.0: A modern open-source electronic structure program for natural orbital functionals},
\r\nauthor = {Juan Felipe Huan Lew-Yee and Ion Mitxelena and Jorge M. del Campo and Mario Piris},
\r\ndoi = {10.1063\/5.0316927},
\r\nissn = {1089-7690},
\r\nyear  = {2026},
\r\ndate = {2026-02-18},
\r\nurldate = {2026-02-18},
\r\njournal = {The Journal of Chemical Physics},
\r\nvolume = {164},
\r\nissue = {7},
\r\npages = {072501},
\r\npublisher = {AIP Publishing},
\r\nabstract = {In this work, we present the second version of the Donostia natural orbital functional software, an open-source program for natural orbital functional calculations. The new release incorporates improved optimization algorithms, capabilities for excited-state computations, support for ab initio molecular dynamics, and integration with the libcint library. DoNOF 2.0 also extends its property toolbox by enabling the evaluation of nonlinear optical responses, including static polarizabilities and higher-order hyperpolarizabilities via a finite-field Romberg\u2013Richardson scheme.},
\r\nkeywords = {},
\r\npubstate = {published},
\r\ntppubtype = {article}
\r\n}
\r\n<\/pre><\/div>
Close<\/a><\/p><\/div>
1001.<\/td>

Calvo, Unai; Matxain, Jon M.; Egurrola, Jose Javier; Burgoa, Aizeti; Ruip\u00e9rez, Fernando<\/p>

Polymer-metal oxide interfaces in XHNBR\/PA6 blends: computational insights toward sustainable crosslinking<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>RSC Adv., <\/span>vol. 16, <\/span>no. 10, <\/span>pp. 9167\u20139179, <\/span>2026<\/span>, ISSN: 2046-2069<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

1000.<\/td>

Rodriguez-Jimenez, Jose Aaron; Calupitan, Jan Patrick; Casanova, David<\/p>

Electronic structure origins of radical character in triangular fused \r\n acenes: sextet stabilization vs. antiaromaticity release<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>ORGANIC CHEMISTRY FRONTIERS, <\/span>vol. 13, <\/span>no. 3, <\/span>pp. 794-802, <\/span>2026<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

999.<\/td>

Carreras, Abel; Or\u00fas, Rom\u00e1n; Casanova, David<\/p>

Limitations of quantum hardware for molecular energy estimation using VQE<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Phys. Chem. Chem. Phys., <\/span>vol. 28, <\/span>no. 4, <\/span>pp. 2834\u20132846, <\/span>2026<\/span>, ISSN: 1463-9084<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

998.<\/td>

Omist, Alicia; Casanova, David<\/p>

Spin-Permutation Diabatization: A General Framework for Spin Localization and Exchange Coupling<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>J. Chem. Theory Comput., <\/span>vol. 22, <\/span>no. 2, <\/span>pp. 963\u2013971, <\/span>2026<\/span>, ISSN: 1549-9626<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

997.<\/td>

Merino, Santos; Villar, Alberto; D\u00edez-Ahedo, Ruth; G\u00e1rate, Eider; Amenabar, Iban; Gay, Ralph; Espina, Jorge; Zapata-Herrera, Mario; Boto, Roberto A.; Aizpurua, Javier<\/p>

Acrylamide molecule detection by surface-enhanced infrared absorption spectroscopy using resonant nanoantennas<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, <\/span>vol. 345, <\/span>2026<\/span>, ISSN: 1386-1425<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

996.<\/td>

Guimar\u00e3es, Amanda R.; Ballesteros, \u00d3scar R.; Rivilla, Iv\u00e1n; Olaizola, Irene; Odriozola-Gimeno, Mikel; de C\u00f3zar, Abel; de Sancho, David; Lopez, Xabier; Banales, Jesus M.; Coss\u00edo, Fernando P.<\/p>

Computational Analysis of a Next-Generation Platinum-Based Chemotherapies that Induce DNA Double-Strand Breaks<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>J. Chem. Inf. Model., <\/span>vol. 66, <\/span>no. 1, <\/span>pp. 668\u2013683, <\/span>2026<\/span>, ISSN: 1549-960X<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

995.<\/td>

Manjanath, Aaditya; Casanova, David; Sahara, Ryoji; Hsu, Chao\u2010Ping<\/p>

Localized Molecular Orbitals for Single Excitation Theories<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>J Comput Chem, <\/span>vol. 47, <\/span>no. 1, <\/span>2026<\/span>, ISSN: 1096-987X<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

@article{Manjanath2025,
\r\ntitle = {Localized Molecular Orbitals for Single Excitation Theories},
\r\nauthor = {Aaditya Manjanath and David Casanova and Ryoji Sahara and Chao\u2010Ping Hsu},
\r\ndoi = {10.1002\/jcc.70293},
\r\nissn = {1096-987X},
\r\nyear  = {2026},
\r\ndate = {2026-01-05},
\r\nurldate = {2026-01-05},
\r\njournal = {J Comput Chem},
\r\nvolume = {47},
\r\nnumber = {1},
\r\npublisher = {Wiley},
\r\nabstract = {<jats:title>ABSTRACT<\/jats:title>
\r\n                  <jats:p>Excited states of systems composed of linked fragments or stacked molecules are important for understanding their optoelectronic properties. These states, when projected to individual fragments, are either local (LEs) or charge transfer excitons (CTEs). However, the canonical molecular orbitals (CMOs) obtained from a typical calculation tend to delocalize, which makes the subsequent analysis of excited states cumbersome. In this work, we report a simple approach to address this problem by employing localized molecular orbitals (LMOs) as linear combinations of the CMOs in the occupied and virtual subspaces separately after a self\u2010consistent field calculation. This separated linear combination ensures that configuration interaction singles (CIS), random phase approximation (RPA), and their corresponding density functional theory (DFT) counterparts [Tamm\u2010Dancoff approximation time\u2010dependent DFT (TDA\u2010TDDFT) and TDDFT] calculations with LMOs are mathematically equivalent to those performed with CMOs. We performed tests on simple symmetric and asymmetric dimer systems and found that the excited states are numerically identical in excitation energies and transition moments for both LMOs and CMOs, except for very few states that are only found in either LMO or CMO (in symmetric cases). The LMO basis makes both qualitative and quantitative analyses of the excited states much more accessible, as the extent of LE and CTE contributions can be easily defined. Consequently, this simple yet robust approach can be useful for characterizing excitons in multichromophoric systems and in condensed phases, which is useful when studying problems pertaining to electron\/excitation energy transfer processes.<\/jats:p>},
\r\nkeywords = {},
\r\npubstate = {published},
\r\ntppubtype = {article}
\r\n}
\r\n<\/pre><\/div>
Close<\/a><\/p><\/div>
<jats:title>ABSTRACT<\/jats:title>
\r\n                  <jats:p>Excited states of systems composed of linked fragments or stacked molecules are important for understanding their optoelectronic properties. These states, when projected to individual fragments, are either local (LEs) or charge transfer excitons (CTEs). However, the canonical molecular orbitals (CMOs) obtained from a typical calculation tend to delocalize, which makes the subsequent analysis of excited states cumbersome. In this work, we report a simple approach to address this problem by employing localized molecular orbitals (LMOs) as linear combinations of the CMOs in the occupied and virtual subspaces separately after a self\u2010consistent field calculation. This separated linear combination ensures that configuration interaction singles (CIS), random phase approximation (RPA), and their corresponding density functional theory (DFT) counterparts [Tamm\u2010Dancoff approximation time\u2010dependent DFT (TDA\u2010TDDFT) and TDDFT] calculations with LMOs are mathematically equivalent to those performed with CMOs. We performed tests on simple symmetric and asymmetric dimer systems and found that the excited states are numerically identical in excitation energies and transition moments for both LMOs and CMOs, except for very few states that are only found in either LMO or CMO (in symmetric cases). The LMO basis makes both qualitative and quantitative analyses of the excited states much more accessible, as the extent of LE and CTE contributions can be easily defined. Consequently, this simple yet robust approach can be useful for characterizing excitons in multichromophoric systems and in condensed phases, which is useful when studying problems pertaining to electron\/excitation energy transfer processes.<\/jats:p><\/div>
Close<\/a><\/p><\/div>
\r\n

2025<\/h3>\r\n <\/td>\r\n <\/tr>

994.<\/td>

Cartagena, Manuel Eduardo Martinez; Suarez, Lucia; Ontoria, Aitor; Benitez, Francisca J.; Rezabal, Elixabete; Orellano, Mar\u00eda Soledad; Calder\u00f3n, Marcelo; Huck\u2010Iriart, Cristi\u00e1n; Picco, Agustin S.; Picchio, Matias L.; Beloqui, Ana<\/p>

Eutectozymes as Soft Hybrid Materials for Advanced Biocatalysis<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Advanced Materials, <\/span>2025<\/span>, ISSN: 1521-4095<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

@article{MartinezCartagena2025,
\r\ntitle = {Eutectozymes as Soft Hybrid Materials for Advanced Biocatalysis},
\r\nauthor = {Manuel Eduardo Martinez Cartagena and Lucia Suarez and Aitor Ontoria and Francisca J. Benitez and Elixabete Rezabal and Mar\u00eda Soledad Orellano and Marcelo Calder\u00f3n and Cristi\u00e1n Huck\u2010Iriart and Agustin S. Picco and Matias L. Picchio and Ana Beloqui},
\r\ndoi = {10.1002\/adma.202517014},
\r\nissn = {1521-4095},
\r\nyear  = {2025},
\r\ndate = {2025-12-24},
\r\nurldate = {2025-12-24},
\r\njournal = {Advanced Materials},
\r\npublisher = {Wiley},
\r\nabstract = {<jats:title>ABSTRACT<\/jats:title>
\r\n                  <jats:p>The development of soft hybrid materials that combine structural integrity, biocompatibility, and catalytic function is a central challenge in advanced biocatalysis. Here, we introduce eutectozymes, enzyme\u2010loaded eutectogels built from natural hydrophobic deep eutectic solvents (HES) and stabilized through a dual supramolecular polymeric network. This unique architecture not only preserves the conformational integrity of enzymes but also creates confined microcavities acting as protective microreactors, thereby enhancing their stability and substrate affinity. Eutectozymes exhibit remarkable resilience under harsh operational conditions, including high temperatures, extreme pH, and organic solvents, while maintaining high catalytic efficiency and reusability. Their versatility is further demonstrated in environmental remediation, achieving over 90% degradation of recalcitrant dyes, and in antimicrobial applications against resistant bacterial strains. By synergistically merging the stabilizing properties of HES with robust gel matrices, eutectozymes establish a transformative platform for heterogeneous biocatalysis, opening new avenues in biotechnology, bioelectronics, and environmental technologies.<\/jats:p>},
\r\nkeywords = {},
\r\npubstate = {published},
\r\ntppubtype = {article}
\r\n}
\r\n<\/pre><\/div>
Close<\/a><\/p><\/div>
993.<\/td>

Grabowski, S\u0142awomir J.<\/p>

A\u2013H\u00b7\u00b7\u00b7\u03c0 Hydrogen Bonds-Where Are Proton Acceptor Sites Located?<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>J. Phys. Chem. A, <\/span>vol. 129, <\/span>no. 50, <\/span>pp. 11650\u201311661, <\/span>2025<\/span>, ISSN: 1520-5215<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

992.<\/td>

Sancho, David De; Lopez, Xabier<\/p>

Crossover in aromatic amino acid interaction strength between tyrosine and phenylalanine in biomolecular condensates<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>ELIFE, <\/span>vol. 14, <\/span>no. RP104950, <\/span>2025<\/span>, ISSN: 2050-084X<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

@article{DeSancho2025,
\r\ntitle = {Crossover in aromatic amino acid interaction strength between tyrosine and phenylalanine in biomolecular condensates},
\r\nauthor = {David De Sancho and Xabier Lopez},
\r\ndoi = {10.7554\/elife.104950},
\r\nissn = {2050-084X},
\r\nyear  = {2025},
\r\ndate = {2025-12-04},
\r\nurldate = {2025-12-04},
\r\njournal = {ELIFE},
\r\nvolume = {14},
\r\nnumber = {RP104950},
\r\npublisher = {eLife Sciences Publications, Ltd},
\r\nabstract = {<jats:p>Biomolecular condensates often form through the self-assembly of disordered proteins with low-complexity sequences. In these polypeptides, the aromatic amino acids phenylalanine and tyrosine act as key \u2018sticker\u2019 residues, driving the cohesion of dense phases. Recent studies on condensates suggest a hierarchy in sticker strength, with tyrosine being more adhesive than phenylalanine. This hierarchy aligns with experimental data on amino acids solubilities and potentials of mean force derived from atomistic simulations. However, it contradicts conventional chemical intuition based on hydrophobicity scales and pairwise contact statistics from experimental structures of proteins, which suggest that phenylalanine should be the stronger sticker. In this work, we use molecular dynamics simulations and quantum chemistry calculations to resolve this apparent discrepancy. Using simple model peptides and side-chain analogues, we demonstrate that the experimentally observed hierarchy arises from the lower free energy of transfer of tyrosine into the condensate, mediated by both stronger protein-protein interactions and solvation effects in the condensate environment. Notably, as the dielectric constant of the media surrounding the stickers approaches that of an apolar solvent, the trend reverses, and phenylalanine becomes the stronger sticker. These findings highlight the role of the chemical environment in modulating protein-protein interactions, providing a clear explanation for the crossover in sticker strength between tyrosine and phenylalanine in different media.<\/jats:p>},
\r\nkeywords = {},
\r\npubstate = {published},
\r\ntppubtype = {article}
\r\n}
\r\n<\/pre><\/div>
Close<\/a><\/p><\/div>
<jats:p>Biomolecular condensates often form through the self-assembly of disordered proteins with low-complexity sequences. In these polypeptides, the aromatic amino acids phenylalanine and tyrosine act as key \u2018sticker\u2019 residues, driving the cohesion of dense phases. Recent studies on condensates suggest a hierarchy in sticker strength, with tyrosine being more adhesive than phenylalanine. This hierarchy aligns with experimental data on amino acids solubilities and potentials of mean force derived from atomistic simulations. However, it contradicts conventional chemical intuition based on hydrophobicity scales and pairwise contact statistics from experimental structures of proteins, which suggest that phenylalanine should be the stronger sticker. In this work, we use molecular dynamics simulations and quantum chemistry calculations to resolve this apparent discrepancy. Using simple model peptides and side-chain analogues, we demonstrate that the experimentally observed hierarchy arises from the lower free energy of transfer of tyrosine into the condensate, mediated by both stronger protein-protein interactions and solvation effects in the condensate environment. Notably, as the dielectric constant of the media surrounding the stickers approaches that of an apolar solvent, the trend reverses, and phenylalanine becomes the stronger sticker. These findings highlight the role of the chemical environment in modulating protein-protein interactions, providing a clear explanation for the crossover in sticker strength between tyrosine and phenylalanine in different media.<\/jats:p><\/div>
Close<\/a><\/p><\/div>
991.<\/td>

Marisami, Janaarthana Babu Perumal; Casanova, David<\/p>

Assessing Second-Order Perturbative Corrections to Restricted Active \r\n Space CI for Valence Excitations in Organic Molecules<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>JOURNAL OF PHYSICAL CHEMISTRY A, <\/span>vol. 129, <\/span>no. 50, <\/span>pp. 11736-11748, <\/span>2025<\/span>, ISSN: 1089-5639<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

990.<\/td>

Nose, Holliness; Ruip\u00e9rez, Fernando<\/p>

Dual Lewis Acid\u2013Base Molecular Cages Facilitate Cooperative N\n 2<\/sub>\n Activation: Insights from Theory<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>ChemPhysChem, <\/span>2025<\/span>, ISSN: 1439-7641<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

@article{Nose2025,
\r\ntitle = {Dual Lewis Acid\u2013Base Molecular Cages Facilitate Cooperative N
\n                    _{2}
\n                    Activation: Insights from Theory},
\r\nauthor = {Holliness Nose and Fernando Ruip\u00e9rez},
\r\ndoi = {10.1002\/cphc.202500624},
\r\nissn = {1439-7641},
\r\nyear  = {2025},
\r\ndate = {2025-11-09},
\r\njournal = {ChemPhysChem},
\r\npublisher = {Wiley},
\r\nabstract = {
\n                    Activating molecular nitrogen (N
\n                    2<\/jats:sub>
\n                    ) under ambient conditions remains a major challenge. Dual Lewis acid\u2013base molecular cages are investigated to cooperatively activate N
\n                    2<\/jats:sub>
\n                    using computational chemistry. Cages composed of Lewis acids (LA) and Lewis bases (LB) connected by a linker chain ([LA,LB]
\n                    C<\/jats:sub>
\n                    ) are analyzed via binding free energies, interaction and deformation energies, bond lengths, angles, and Wiberg bond indices and charge distributions. Two interaction arrangements emerge: 1) rigid systems with strong LA\u2010LB dative bonds that deform substantially upon N
\n                    2<\/jats:sub>
\n                    binding and do not act as frustrated Lewis pairs (FLPs), and 2) flexible cages with extended LA\u2010LB separations displaying typical FLP behavior. Borylene donors enable strong, stable N
\n                    2<\/jats:sub>
\n                    interactions, particularly in systems
\n                    6a<\/jats:bold>
\n                    and
\n                    7c<\/jats:bold>
\n                    , whereas Verkade's base is less effective. Structural flexibility and electronic tuning of LA\/LB centers are fundamental for efficient activation. Natural bond orbital and quantum theory of atoms in molecules analyses reveal partially covalent electrostatic interactions at the acidic site and covalent interactions at the basic site. These results provide design principles for molecular cages for N
\n                    2<\/jats:sub>
\n                    activation.
\n                  <\/jats:p>},
\r\nkeywords = {},
\r\npubstate = {published},
\r\ntppubtype = {article}
\r\n}
\r\n<\/pre><\/div>
Close<\/a><\/p><\/div>

\n                    Activating molecular nitrogen (N
\n                    2<\/jats:sub>
\n                    ) under ambient conditions remains a major challenge. Dual Lewis acid\u2013base molecular cages are investigated to cooperatively activate N
\n                    2<\/jats:sub>
\n                    using computational chemistry. Cages composed of Lewis acids (LA) and Lewis bases (LB) connected by a linker chain ([LA,LB]
\n                    C<\/jats:sub>
\n                    ) are analyzed via binding free energies, interaction and deformation energies, bond lengths, angles, and Wiberg bond indices and charge distributions. Two interaction arrangements emerge: 1) rigid systems with strong LA\u2010LB dative bonds that deform substantially upon N
\n                    2<\/jats:sub>
\n                    binding and do not act as frustrated Lewis pairs (FLPs), and 2) flexible cages with extended LA\u2010LB separations displaying typical FLP behavior. Borylene donors enable strong, stable N
\n                    2<\/jats:sub>
\n                    interactions, particularly in systems
\n                    6a<\/jats:bold>
\n                    and
\n                    7c<\/jats:bold>
\n                    , whereas Verkade's base is less effective. Structural flexibility and electronic tuning of LA\/LB centers are fundamental for efficient activation. Natural bond orbital and quantum theory of atoms in molecules analyses reveal partially covalent electrostatic interactions at the acidic site and covalent interactions at the basic site. These results provide design principles for molecular cages for N
\n                    2<\/jats:sub>
\n                    activation.
\n                  <\/jats:p><\/div>
Close<\/a><\/p><\/div>
989.<\/td>

Olaizola, Irene; Odriozola-Gimeno, Mikel; Olaizola, Paula; Caballero-Camino, Francisco J.; Pastor-Toyos, Noelia; Tena-Garitaonaindia, Mireia; Lapitz, Ainhoa; Val, Beatriz; Guimaraes, Amanda R.; Asensio, Maitane; Huici-Izagirre, Maider; Rae, Colin; de Sancho, David; Lopez, Xabier; Rodrigues, Pedro M.; Herraez, Elisa; Briz, Oscar; Izquierdo-Sanchez, Laura; Eleta-Lopez, Aitziber; Bittner, Alexander M.; Martinez-Amesti, Ana; Miranda, Teresa; Ilyas, Sumera I.; Braconi, Chiara; Perugorria, Maria J.; Bujanda, Luis; Rivilla, Iv\u00e1n; Marin, Jose J. G.; Coss\u00edo, Fernando P.; Banales, Jesus M.<\/p>

New platinum derivatives selectively cause double-strand DNA breaks and death in na\u00efve and cisplatin-resistant cholangiocarcinomas<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Journal of Hepatology, <\/span>vol. 83, <\/span>no. 5, <\/span>pp. 1077\u20131091, <\/span>2025<\/span>, ISSN: 0168-8278<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

988.<\/td>

M., Ylla; E., Ramos-Cordoba; E, Matito<\/p>

An\u00e0lisi de la correlaci\u00f3 electr\u00f2nica mitjan\u00e7ant funcions intraculars Electronic correlation analysis using intracule functions (Journal Article<\/span>)<\/p>

In: <\/span>Rev. Soc. Cat. Quim., <\/span>vol. 24, <\/span>pp. 51, <\/span>2025<\/span>.<\/p>

(BibTeX<\/a><\/span>)<\/p>

987.<\/td>

Berti, Andrea; Bergua, Ram\u00f3n M.; Mercero, Jose M.; Perco, Deborah; Lacovig, Paolo; Lizzit, Silvano; Jimenez-Izal, Elisa; Baraldi, Alessandro<\/p>

Ultra-Low Atomic Diffusion Barrier on Two-Dimensional Materials: The Case of Pt on Epitaxial Graphene<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>ACS Nano, <\/span>vol. 19, <\/span>no. 40, <\/span>pp. 35921\u201335932, <\/span>2025<\/span>, ISSN: 1936-086X<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

986.<\/td>

Urriolabeitia, Asier; Contreras-Garc\u00eda, Julia; Sancho, David De; L\u00f3pez, Xabier<\/p>

Resolving Molecular Interactions in Protein Folding Trajectories with NCIPLOT<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>J. Chem. Inf. Model., <\/span>vol. 65, <\/span>no. 19, <\/span>pp. 10613\u201310623, <\/span>2025<\/span>, ISSN: 1549-960X<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

985.<\/td>

Muelas, Nuria; Iruzubieta, Pablo; Damborenea, Alberto; P\u00e9rez\u2010Fern\u00e1ndez, Laura; Azor\u00edn, Inmaculada; Garc\u00eda, Juan Carlos Jim\u00e9nez; T\u00f6pf, Ana; Mart\u00ed, Pilar; Fores\u2010Toribio, Lorena; Manterola, Mar\u00eda; Blanco\u2010Ma\u00f1ez, Rosana; Pikatza\u2010Menoio, Oihane; Alonso\u2010Mart\u00edn, Sonia; Straub, Volker; Cortajarena, Aitziber L.; de Munain, Adolfo L\u00f3pez; Sancho, David De; Bl\u00e1zquez, Lorea; Vilchez, Juan J.<\/p>

SNUPN<\/i>\u2010Related Muscular Dystrophy: Novel Phenotypic, Pathological and Functional Protein Insights<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Ann Clin Transl Neurol, <\/span>2025<\/span>, ISSN: 2328-9503<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

@article{Muelas2025,
\r\ntitle = {\\textit{SNUPN}\u2010Related Muscular Dystrophy: Novel Phenotypic, Pathological and Functional Protein Insights},
\r\nauthor = {Nuria Muelas and Pablo Iruzubieta and Alberto Damborenea and Laura P\u00e9rez\u2010Fern\u00e1ndez and Inmaculada Azor\u00edn and Juan Carlos Jim\u00e9nez Garc\u00eda and Ana T\u00f6pf and Pilar Mart\u00ed and Lorena Fores\u2010Toribio and Mar\u00eda Manterola and Rosana Blanco\u2010Ma\u00f1ez and Oihane Pikatza\u2010Menoio and Sonia Alonso\u2010Mart\u00edn and Volker Straub and Aitziber L. Cortajarena and Adolfo L\u00f3pez de Munain and David De Sancho and Lorea Bl\u00e1zquez and Juan J. Vilchez},
\r\ndoi = {10.1002\/acn3.70211},
\r\nissn = {2328-9503},
\r\nyear  = {2025},
\r\ndate = {2025-10-06},
\r\nurldate = {2025-10-06},
\r\njournal = {Ann Clin Transl Neurol},
\r\npublisher = {Wiley},
\r\nabstract = {<jats:title>ABSTRACT<\/jats:title><jats:sec><jats:title>Objective<\/jats:title><jats:p><jats:italic>SNUPN<\/jats:italic>\u2010related muscular dystrophy or LGMDR29 is a new entity that covers from a congenital or childhood onset pure muscular dystrophy to more complex phenotypes combining neurodevelopmental features, cataracts, or spinocerebellar ataxia. So far, 12 different variants have been described. Here we report the first family with <jats:italic>SNUPN<\/jats:italic>\u2010related muscular dystrophy presenting an adult\u2010onset myopathy as well as novel ultrastructural findings.<\/jats:p><\/jats:sec><jats:sec><jats:title>Methods<\/jats:title><jats:p>Clinical evaluation, muscle and brain magnetic resonance imaging (MRI), and muscle histopathological and electron microscopy analysis were conducted. Functional studies including protein modelling and interaction, immunofluorescence and splicing analysis were also performed.<\/jats:p><\/jats:sec><jats:sec><jats:title>Results<\/jats:title><jats:p>Two siblings carrying two novel deleterious variants in the <jats:italic>SNUPN<\/jats:italic> gene (p.Arg27Cys and p.Cys174Tyr) showed adult\u2010onset proximo\u2010distal and axial muscle weakness with early respiratory involvement. One patient presented with asymptomatic cerebellar atrophy. Muscle MRI identified involvement in the paravertebral, triceps brachii, sartorius and gracilis muscles. The histopathology revealed dystrophic changes and an abnormal pattern of cytoskeletal and myofibrillar proteins, while electron microscopy disclosed the proliferation of granules and vesicles associated with features of nuclear envelope and sarcolemma remodelling. Functional studies showed that <jats:italic>SNUPN<\/jats:italic> variants impair snurportin\u20101 function through reduced binding affinity to importin\u2010\u03b2 and impaired folding, leading to disturbed nuclear import of small nuclear ribonucleoproteins and downstream splicing.<\/jats:p><\/jats:sec><jats:sec><jats:title>Interpretation<\/jats:title><jats:p>Our work expands the phenotype of <jats:italic>SNUPN<\/jats:italic>\u2010related muscular dystrophy and provides more insights into their pathological profile. We advise <jats:italic>SNUPN<\/jats:italic> testing in patients with late\u2010onset proximo\u2010distal and axial weakness with early respiratory impairment and features reminding inclusion body myositis (IBM). Granular deposits suggestive of biomolecular condensates perturbed cell organelle traffic and membrane homeostasis, opening new avenues to understand the pathomechanisms involved in this novel disease.<\/jats:p><\/jats:sec>},
\r\nkeywords = {},
\r\npubstate = {published},
\r\ntppubtype = {article}
\r\n}
\r\n<\/pre><\/div>
Close<\/a><\/p><\/div>
<jats:title>ABSTRACT<\/jats:title><jats:sec><jats:title>Objective<\/jats:title><jats:p><jats:italic>SNUPN<\/jats:italic>\u2010related muscular dystrophy or LGMDR29 is a new entity that covers from a congenital or childhood onset pure muscular dystrophy to more complex phenotypes combining neurodevelopmental features, cataracts, or spinocerebellar ataxia. So far, 12 different variants have been described. Here we report the first family with <jats:italic>SNUPN<\/jats:italic>\u2010related muscular dystrophy presenting an adult\u2010onset myopathy as well as novel ultrastructural findings.<\/jats:p><\/jats:sec><jats:sec><jats:title>Methods<\/jats:title><jats:p>Clinical evaluation, muscle and brain magnetic resonance imaging (MRI), and muscle histopathological and electron microscopy analysis were conducted. Functional studies including protein modelling and interaction, immunofluorescence and splicing analysis were also performed.<\/jats:p><\/jats:sec><jats:sec><jats:title>Results<\/jats:title><jats:p>Two siblings carrying two novel deleterious variants in the <jats:italic>SNUPN<\/jats:italic> gene (p.Arg27Cys and p.Cys174Tyr) showed adult\u2010onset proximo\u2010distal and axial muscle weakness with early respiratory involvement. One patient presented with asymptomatic cerebellar atrophy. Muscle MRI identified involvement in the paravertebral, triceps brachii, sartorius and gracilis muscles. The histopathology revealed dystrophic changes and an abnormal pattern of cytoskeletal and myofibrillar proteins, while electron microscopy disclosed the proliferation of granules and vesicles associated with features of nuclear envelope and sarcolemma remodelling. Functional studies showed that <jats:italic>SNUPN<\/jats:italic> variants impair snurportin\u20101 function through reduced binding affinity to importin\u2010\u03b2 and impaired folding, leading to disturbed nuclear import of small nuclear ribonucleoproteins and downstream splicing.<\/jats:p><\/jats:sec><jats:sec><jats:title>Interpretation<\/jats:title><jats:p>Our work expands the phenotype of <jats:italic>SNUPN<\/jats:italic>\u2010related muscular dystrophy and provides more insights into their pathological profile. We advise <jats:italic>SNUPN<\/jats:italic> testing in patients with late\u2010onset proximo\u2010distal and axial weakness with early respiratory impairment and features reminding inclusion body myositis (IBM). Granular deposits suggestive of biomolecular condensates perturbed cell organelle traffic and membrane homeostasis, opening new avenues to understand the pathomechanisms involved in this novel disease.<\/jats:p><\/jats:sec><\/div>
Close<\/a><\/p><\/div>
984.<\/td>

Paulau, A.; Soriano-Agueda, L.; Matito, E.<\/p>

Correlation-Driven Spin-Component-Scaled Second-Order M\u00f8ller-Plesset \r\n Perturbation Theory (CD-SCS-MP2)<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>JOURNAL OF CHEMICAL THEORY AND COMPUTATION, <\/span>vol. 21, <\/span>no. 19, <\/span>pp. 9601-9611, <\/span>2025<\/span>, ISSN: 1549-9618<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

983.<\/td>

Lude\u00f1a, Eduardo V.; Ugalde, Jesus M.; Lopez, Xabier; Bouchard, Louis-S.; Mujica, Vladimiro<\/p>

Toward a formulation of a CISS theory with the inclusion of two-particle relativistic effects, electron\u2013phonon coupling, and electron\u2013electron correlation. An application to NMR-based chiral discrimination<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>vol. 163, <\/span>no. 12, <\/span>2025<\/span>, ISSN: 1089-7690<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

@article{Lude\u00f1a2025,
\r\ntitle = {Toward a formulation of a CISS theory with the inclusion of two-particle relativistic effects, electron\u2013phonon coupling, and electron\u2013electron correlation. An application to NMR-based chiral discrimination},
\r\nauthor = {Eduardo V. Lude\u00f1a and Jesus M. Ugalde and Xabier Lopez and Louis-S. Bouchard and Vladimiro Mujica},
\r\ndoi = {10.1063\/5.0272982},
\r\nissn = {1089-7690},
\r\nyear  = {2025},
\r\ndate = {2025-09-28},
\r\nurldate = {2025-09-28},
\r\nvolume = {163},
\r\nnumber = {12},
\r\npublisher = {AIP Publishing},
\r\nabstract = {<jats:p>The current status of the theoretical foundations of the Chiral-Induced Spin Selectivity (CISS) effect has substantially improved from its original one-electron formulation. However, there is a need to improve the inclusion of electron\u2013vibrational interaction, the exchange and correlation effects arising from electron\u2013electron interactions, and non-Born\u2013Oppenheimer coupling to enhance the predictive power of the theory and its agreement with experiments. In an attempt to overcome these difficulties, we advance in the present work a microscopic quantum mechanical treatment of CISS based on the relativistic Breit\u2013Pauli many-particle Hamiltonian. In particular, we determine in this context the effect that including non-Born\u2013Oppenheimer components arising in a Taylor expansion of the electron\u2013nuclear potential has on the spin\u2013orbit coupling term of this Hamiltonian. We also consider in this framework the electron\u2013electron exchange and correlation effects and propose some practical approximations based on non-relativistic approaches. Finally, we extend the application of the Breit\u2013Pauli Hamiltonian to describe nuclear\u2013nuclear spin interactions and discuss the possibility of explaining enantiomeric selectivity in cross-polarization nuclear magnetic resonance experiments.<\/jats:p>},
\r\nkeywords = {},
\r\npubstate = {published},
\r\ntppubtype = {article}
\r\n}
\r\n<\/pre><\/div>
Close<\/a><\/p><\/div>
982.<\/td>

Vaquero-Sabater, Nonia; Carreras, Abel; Casanova, David<\/p>

Pruned-ADAPT-VQE: Compacting Molecular Ansatze by Removing Irrelevant \r\n Operators<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>JOURNAL OF CHEMICAL THEORY AND COMPUTATION, <\/span>vol. 21, <\/span>no. 18, <\/span>pp. 8720-8728, <\/span>2025<\/span>, ISSN: 1549-9618<\/span>.<\/p>

(Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

981.<\/td>

Teotonico, Jacopo; Mantione, Daniele; Hollister, Kimberly K.; Sardon, Haritz; Ballard, Nicholas; Ruip\u00e9rez, Fernando; Gilliard, Robert J.; Vidal, Fernando<\/p>

Introduction of 9\u2010Bromo\u20109\u2010Borafluorene Scaffold Into Deep Blue Emitting \u03c0\u2010Conjugated Polymers<\/a> (Journal Article<\/span>)<\/p>

In: <\/span>Journal of Polymer Science, <\/span>vol. 63, <\/span>no. 17, <\/span>pp. 3538\u20133545, <\/span>2025<\/span>, ISSN: 2642-4169<\/span>.<\/p>

(Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span>)<\/p>

@article{Teotonico2025,
\r\ntitle = {Introduction of 9\u2010Bromo\u20109\u2010Borafluorene Scaffold Into Deep Blue Emitting \u03c0\u2010Conjugated Polymers},
\r\nauthor = {Jacopo Teotonico and Daniele Mantione and Kimberly K. Hollister and Haritz Sardon and Nicholas Ballard and Fernando Ruip\u00e9rez and Robert J. Gilliard and Fernando Vidal},
\r\ndoi = {10.1002\/pol.20241163},
\r\nissn = {2642-4169},
\r\nyear  = {2025},
\r\ndate = {2025-09-01},
\r\nurldate = {2025-09-01},
\r\njournal = {Journal of Polymer Science},
\r\nvolume = {63},
\r\nnumber = {17},
\r\npages = {3538--3545},
\r\npublisher = {Wiley},
\r\nabstract = {<jats:title>ABSTRACT<\/jats:title><jats:p>We report the first successful incorporation of 9\u2010bromo\u20109\u2010borafluorene into a \u03c0\u2010conjugated co\u2010polymer consisting of 9,9\u2010silafluorene and 9,9\u2010dioctylfluorene units through a Si\uf8ffB exchange reaction. The parent 9,9\u2010silafluorene copolymer exhibits deep blue fluorescence, with CIE 1931 (0.15, 0.04), a high quantum yield (<jats:italic>\u03a6<\/jats:italic>\u2009=\u200993.9%), and excellent thermal stability (<jats:italic>T<\/jats:italic>
\r\n<jats:sub>5d<\/jats:sub>\u2009=\u2009439\u00b0C). Density functional theory (DFT) calculations were employed to investigate the optical and electronic properties, revealing the structure of the molecular orbitals that contribute to the HOMO\u2013LUMO bandgap of these conjugated co\u2010polymers. Additionally, we explored the Lewis acidity of the borafluorene unit and its potential for forming dynamic networks through reversible Lewis pair interactions, using 4,4\u2032\u2010bipyridine as a model Lewis base. The integration of both silicon and boron into a \u03c0\u2010conjugated polymer backbone offers new opportunities for tuning the optical and electronic properties of materials for potential applications in OLED materials.<\/jats:p>},
\r\nkeywords = {},
\r\npubstate = {published},
\r\ntppubtype = {article}
\r\n}
\r\n<\/pre><\/div>
Close<\/a><\/p><\/div>
<jats:title>ABSTRACT<\/jats:title><jats:p>We report the first successful incorporation of 9\u2010bromo\u20109\u2010borafluorene into a \u03c0\u2010conjugated co\u2010polymer consisting of 9,9\u2010silafluorene and 9,9\u2010dioctylfluorene units through a Si\uf8ffB exchange reaction. The parent 9,9\u2010silafluorene copolymer exhibits deep blue fluorescence, with CIE 1931 (0.15, 0.04), a high quantum yield (<jats:italic>\u03a6<\/jats:italic>\u2009=\u200993.9%), and excellent thermal stability (<jats:italic>T<\/jats:italic>
\r\n<jats:sub>5d<\/jats:sub>\u2009=\u2009439\u00b0C). Density functional theory (DFT) calculations were employed to investigate the optical and electronic properties, revealing the structure of the molecular orbitals that contribute to the HOMO\u2013LUMO bandgap of these conjugated co\u2010polymers. Additionally, we explored the Lewis acidity of the borafluorene unit and its potential for forming dynamic networks through reversible Lewis pair interactions, using 4,4\u2032\u2010bipyridine as a model Lewis base. The integration of both silicon and boron into a \u03c0\u2010conjugated polymer backbone offers new opportunities for tuning the optical and electronic properties of materials for potential applications in OLED materials.<\/jats:p><\/div>
Close<\/a><\/p><\/div>