Kimika Teorikoa

@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},

year  = {2024},

date = {2024-12-00},

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 = {},

pubstate = {published},

tppubtype = {article}

}

@article{Gastearena2024,

title = {Unveiling the electronic origin of lanthanide based Metal Organic Framework with ideal spin filtering capacity},

author = {Xuban Gastearena and Jesus M. Ugalde and German E. Pieslinger and Eider San Sebastian and Elisa Jimenez-Izal},

doi = {10.1038/s42005-024-01651-4},

issn = {2399-3650},

year  = {2024},

date = {2024-12-00},

journal = {Commun Phys},

volume = {7},

number = {1},

publisher = {Springer Science and Business Media LLC},

abstract = {AbstractRecently, a three dimensional metal-organic framework (MOF) based on Dy(III) and the L-tartrate ligand was experimentally shown to exhibit a spin polarization (SP) power of 100% at room temperature. The material’s spin filtering ability was ascribed to the chiral-induced spin selectivity (CISS) effect. In this work, we computationally characterize the electronic structure of this MOF, revealing that the high SP of the material is linked to the asymmetric arrangement, around the Fermi level, of the alpha- and beta-spin electron states arising from the 4f-states of the lanthanide Dy atom, which results in two different conduction channels (band gaps) for each spin state. Based on the understanding gathered in this work, we propose that the substitution of the hydroxyl groups of the ligand by mercaptan groups should boost the electrical conductivity, while retaining the spin filtering power of the material.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Piris2024b,

title = {Time-Resolved Chemical Bonding Structure Evolution by Direct-Dynamics Chemical Simulations},

author = {Mario Piris and Xabier Lopez and Jesus M. Ugalde},

doi = {10.1021/acs.jpclett.4c03010},

issn = {1948-7185},

year  = {2024},

date = {2024-11-28},

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

pages = {12138--12143},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Zubeltzu2024,

title = {Structural insights into carboxylic-acid based DES across H-bond donor ratios: impact of CL&Pol refinement},

author = {Jon Zubeltzu and Elixabete Rezabal},

doi = {10.1039/d4cp03233k},

issn = {1463-9084},

year  = {2024},

date = {2024-11-07},

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

volume = {26},

number = {43},

pages = {27486--27497},

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

abstract = {Improved force field parameters refine H-bond network and long-range structure in carboxylic-acid-based deep eutectic solvents.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bergua2024,

title = {PdTi alloys as an excellent catalyst for semi-hydrogenation reactions},

author = {Ramon M. Bergua and Theodoros Pavloudis and Andoni Ugartemendia and Richard E. Palmer and Elisa Jimenez-Izal},

doi = {10.1016/j.apsusc.2024.160798},

issn = {0169-4332},

year  = {2024},

date = {2024-11-00},

journal = {Applied Surface Science},

volume = {672},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lobato2024,

title = {Prediction of long-term creep modulus of thermoplastics using brief tests and interpretable machine learning},

author = {Héctor Lobato and Carlos Cernuda and Kepa Zulueta and Aitor Arriaga and Jon M. Matxain and Aizeti Burgoa},

doi = {10.1016/j.ijsolstr.2024.113014},

issn = {0020-7683},

year  = {2024},

date = {2024-11-00},

journal = {International Journal of Solids and Structures},

volume = {304},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ugartemendia2024c,

title = {Boosting synergistic effects between PtGe nanoalloys and 2D materials for PEMFC applications},

author = {Andoni Ugartemendia and Ramón M. Bergua and Jose M. Mercero and Elisa Jimenez-Izal},

doi = {10.1016/j.ijhydene.2024.09.279},

issn = {0360-3199},

year  = {2024},

date = {2024-11-00},

journal = {International Journal of Hydrogen Energy},

volume = {89},

pages = {233--253},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Piris2024,

title = {Exploring the potential of natural orbital functionals},

author = {Mario Piris},

doi = {10.1039/d4sc05810k},

issn = {2041-6539},

year  = {2024},

date = {2024-10-30},

journal = {Chem. Sci.},

volume = {15},

number = {42},

pages = {17284--17291},

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

abstract = {In recent years, Natural Orbital Functional (NOF) theory has gained importance in quantum chemistry, effectively addressing a major challenge: providing accurate and balanced descriptions of systems with strong electronic correlation.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{David2024,

title = {Promoting exchange coupling in (Cp^{iPr_{5}})_{2}Gd_{2}X_{3} complexes},

author = {Grégoire David and Boris Le Guennic and Daniel Reta},

doi = {10.1039/d4cc03025g},

issn = {1364-548X},

year  = {2024},

date = {2024-10-15},

journal = {Chem. Commun.},

volume = {60},

number = {83},

pages = {11988--11991},

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

abstract = {The impact of structural and chemical modifications on magnetic exchange couplings in mixed-valence gadolinium-based (CpiPr5)2Gd2I3 compounds is investigated by means of the DFT-based decomposition method.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Hink2024,

title = {Mixed Stereochemistry Macrocycle Acts as a Helix-Stabilizing Peptide N-Cap},

author = {Fabian Hink and Julen Aduriz-Arrizabalaga and Xabier Lopez and Hiroaki Suga and David De Sancho and Joseph M. Rogers},

doi = {10.1021/jacs.4c05378},

issn = {1520-5126},

year  = {2024},

date = {2024-09-04},

journal = {J. Am. Chem. Soc.},

volume = {146},

number = {35},

pages = {24348--24357},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MóranPlata2024,

title = {Alloxazine-Based Ligands and Their Ruthenium Complexes as NADH Oxidation Catalysts and G4 Binders},

author = {Maria Jesus Móran Plata and Laura Marretta and Lander Gaztelumendi and German E. Pieslinger and Romina R. Carballo and Elixabete Rezabal and Giampaolo Barone and Virginia Martínez-Martínez and Alessio Terenzi and Luca Salassa},

doi = {10.1021/acs.inorgchem.4c02314},

issn = {1520-510X},

year  = {2024},

date = {2024-09-02},

journal = {Inorg. Chem.},

volume = {63},

number = {35},

pages = {16362--16373},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Iruzubieta2024,

title = {Biallelic variants in \textit{SNUPN} cause a limb girdle muscular dystrophy with myofibrillar-like features},

author = {Pablo Iruzubieta and Alberto Damborenea and Mihaela Ioghen and Simon Bajew and Roberto Fernandez-Torrón and Ana Töpf and Álvaro Herrero-Reiriz and Diana Epure and Katharina Vill and Aurelio Hernández-Laín and María Manterola and Mikel Azkargorta and Oihane Pikatza-Menoio and Laura Pérez-Fernandez and Mikel García-Puga and Gisela Gaina and Alexandra Bastian and Ioana Streata and Maggie C Walter and Wolfgang Müller-Felber and Simone Thiele and Saioa Moragón and Nerea Bastida-Lertxundi and Aitziber López-Cortajarena and Felix Elortza and Gorka Gereñu and Sonia Alonso-Martin and Volker Straub and David de Sancho and Raluca Teleanu and Adolfo López de Munain and Lorea Blázquez},

doi = {10.1093/brain/awae046},

issn = {1460-2156},

year  = {2024},

date = {2024-08-01},

volume = {147},

number = {8},

pages = {2867--2883},

publisher = {Oxford University Press (OUP)},

abstract = {Abstract

               Alterations in RNA-splicing are a molecular hallmark of several neurological diseases, including muscular dystrophies, where mutations in genes involved in RNA metabolism or characterized by alterations in RNA splicing have been described. Here, we present five patients from two unrelated families with a limb-girdle muscular dystrophy (LGMD) phenotype carrying a biallelic variant in SNUPN gene.

               Snurportin-1, the protein encoded by SNUPN, plays an important role in the nuclear transport of small nuclear ribonucleoproteins (snRNPs), essential components of the spliceosome. We combine deep phenotyping, including clinical features, histopathology and muscle MRI, with functional studies in patient-derived cells and muscle biopsies to demonstrate that variants in SNUPN are the cause of a new type of LGMD according to current definition. Moreover, an in vivo model in Drosophila melanogaster further supports the relevance of Snurportin-1 in muscle.

               SNUPN patients show a similar phenotype characterized by proximal weakness starting in childhood, restrictive respiratory dysfunction and prominent contractures, although inter-individual variability in terms of severity even in individuals from the same family was found. Muscle biopsy showed myofibrillar-like features consisting of myotilin deposits and Z-disc disorganization. MRI showed predominant impairment of paravertebral, vasti, sartorius, gracilis, peroneal and medial gastrocnemius muscles. Conservation and structural analyses of Snurportin-1 p.Ile309Ser variant suggest an effect in nuclear-cytosol snRNP trafficking. In patient-derived fibroblasts and muscle, cytoplasmic accumulation of snRNP components is observed, while total expression of Snurportin-1 and snRNPs remains unchanged, which demonstrates a functional impact of SNUPN variant in snRNP metabolism. Furthermore, RNA-splicing analysis in patients’ muscle showed widespread splicing deregulation, in particular in genes relevant for muscle development and splicing factors that participate in the early steps of spliceosome assembly.

               In conclusion, we report that SNUPN variants are a new cause of limb girdle muscular dystrophy with specific clinical, histopathological and imaging features, supporting SNUPN as a new gene to be included in genetic testing of myopathies. These results further support the relevance of splicing-related proteins in muscle disorders.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Alghrably2024,

title = {Metabolites from Marine Macroorganisms of the Red Sea Acting as Promoters or Inhibitors of Amylin Aggregation},

author = {Mawadda Alghrably and Mohamed A. Tammam and Aikaterini Koutsaviti and Vassilios Roussis and Xabier Lopez and Giulia Bennici and Abeer Sharfalddin and Hanan Almahasheer and Carlos M. Duarte and Abdul-Hamid Emwas and Efstathia Ioannou and Mariusz Jaremko},

doi = {10.3390/biom14080951},

issn = {2218-273X},

year  = {2024},

date = {2024-08-00},

journal = {Biomolecules},

volume = {14},

number = {8},

publisher = {MDPI AG},

abstract = {Amylin is part of the endocrine pancreatic system that contributes to glycemic control, regulating blood glucose levels. However, human amylin has a high tendency to aggregate, forming isolated amylin deposits that are observed in patients with type 2 diabetes mellitus. In search of new inhibitors of amylin aggregation, we undertook the chemical analyses of five marine macroorganisms encountered in high populations in the Red Sea and selected a panel of 10 metabolites belonging to different chemical classes to evaluate their ability to inhibit the formation of amyloid deposits in the human amylin peptide. The thioflavin T assay was used to examine the kinetics of amyloid aggregation, and atomic force microscopy was employed to conduct a thorough morphological examination of the formed fibrils. The potential ability of these compounds to interact with the backbone of peptides and compete with β-sheet formation was analyzed by quantum calculations, and the interactions with the amylin peptide were computationally examined using molecular docking. Despite their structural similarity, it could be observed that the hydrophobic and hydrogen bond interactions of pyrrolidinones 9 and 10 with the protein sheets result in one case in a stable aggregation, while in the other, they cause distortion from aggregation.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Fernandez‐Calvo2024,

title = {The strongest protein binder is surprisingly labile},

author = {Alba Fernandez‐Calvo and Antonio Reifs and Laura Saa and Aitziber L. Cortajarena and David De Sancho and Raul Perez‐Jimenez},

doi = {10.1002/pro.5030},

issn = {1469-896X},

year  = {2024},

date = {2024-07-00},

journal = {Protein Science},

volume = {33},

number = {7},

publisher = {Wiley},

abstract = {AbstractBacterial adhesins are cell‐surface proteins that anchor to the cell wall of the host. The first stage of infection involves the specific attachment to fibrinogen (Fg), a protein found in human blood. This attachment allows bacteria to colonize tissues causing diseases such as endocarditis. The study of this family of proteins is hence essential to develop new strategies to fight bacterial infections. In the case of the Gram‐positive bacterium Staphylococcus aureus, there exists a class of adhesins known as microbial surface components recognizing adhesive matrix molecules (MSCRAMMs). Here, we focus on one of them, the clumping factor A (ClfA), which has been found to bind Fg through the dock‐lock‐latch mechanism. Interestingly, it has recently been discovered that MSCRAMM proteins employ a catch‐bond to withstand forces exceeding 2 nN, making this type of interaction as mechanically strong as a covalent bond. However, it is not known whether this strength is an evolved feature characteristic of the bacterial protein or is typical only of the interaction with its partner. Here, we combine single‐molecule force spectroscopy, biophysical binding assays, and molecular simulations to study the intrinsic mechanical strength of ClfA. We find that despite the extremely high forces required to break its interactions with Fg, ClfA is not by itself particularly strong. Integrating the results from both theory and experiments we dissect contributions to the mechanical stability of this protein.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Elizalde2024,

title = {Tuning Reprocessing Temperature of Aliphatic Polyurethane Networks by Alkoxyamine Selection},

author = {Fermin Elizalde and Vincent Pertici and Robert Aguirresarobe and Marta Ximenis and Giulia Vozzolo and Luis Lezama and Fernando Ruipérez and Didier Gigmes and Haritz Sardon},

doi = {10.1021/acsapm.4c00840},

issn = {2637-6105},

year  = {2024},

date = {2024-06-28},

journal = {ACS Appl. Polym. Mater.},

volume = {6},

number = {12},

pages = {7057--7065},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Franco2024,

title = {Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches},

author = {Lizeth Franco and Iván A. Bonfil-Rivera and Juan Felipe Huan Lew-Yee and Mario Piris and Jorge M. del Campo and Rodrigo A. Vargas-Hernández},

doi = {10.1063/5.0213719},

issn = {1089-7690},

year  = {2024},

date = {2024-06-28},

volume = {160},

number = {24},

publisher = {AIP Publishing},

abstract = {Within the framework of natural orbital functional theory, having a convenient representation of the occupation numbers and orbitals becomes critical for the computational performance of the calculations. Recognizing this, we propose an innovative parametrization of the occupation numbers that takes advantage of the electron-pairing approach used in Piris natural orbital functionals through the adoption of the softmax function, a pivotal component in modern deep-learning models. Our approach not only ensures adherence to the N-representability of the first-order reduced density matrix (1RDM) but also significantly enhances the computational efficiency of 1RDM functional theory calculations. The effectiveness of this alternative parameterization approach was assessed using the W4-17-MR molecular set, which demonstrated faster and more robust convergence compared to previous implementations.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Pagnacco2024,

title = {Zwitterionic ring expansion polymerization of \textit{tert}‐butyl glycidyl ether with B(C_{6}F_{5})_{3} towards the generation of cyclic chains},

author = {Carlo Andrea Pagnacco and Xuban Gastearena and Estibaliz González de San Román and Jon M. Matxain and Fabienne Barroso‐Bujans},

doi = {10.1002/pol.20240112},

issn = {2642-4169},

year  = {2024},

date = {2024-06-15},

journal = {Journal of Polymer Science},

volume = {62},

number = {12},

pages = {2704--2715},

publisher = {Wiley},

abstract = {AbstractThe synthesis of cyclic polymers via zwitterionic ring expansion polymerization is limited to a few number of monomer and catalyst pairs. Herein we report the synthesis of cyclic poly(tert‐butyl glycidyl ether) through the polymerization of tert‐butyl glycidyl ether (tBGE) with B(C6F5)3 in different reaction conditions that include different solvents, monomer to initiator ratio, monomer concentration and temperature. We found that bimodal molecular weight distribution is formed in almost all reaction conditions caused by cyclization of short chains. Subsequent chain elongation leads to the formation of cycles of higher molecular weight, particularly in cyclohexane and under bulk conditions. The formation of non‐cyclic byproducts is common in all the systems investigated. Low molecular weight cyclic chains (Mn = 0.7 kDa, Ð = 1.1) of high topological purity were successfully isolated by preparative gel permeation chromatography. By using a click scavenging protocol, the non‐cyclic byproducts were eliminated from the high molecular weight fraction (Mn = 3 kDa, Ð = 1.3) generating pure cyclic chains. Mechanistic investigation using density functional theory calculations was performed on the formation of zwitterionic intermediates and the transfer reaction to the monomer, which notably affects chain growth by the attack of the glycidyl oxygen of the monomer on the growing chain.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Grabowski2024,

title = {Hydrogen bond types which do not fit accepted definitions},

author = {Sławomir J. Grabowski},

doi = {10.1039/d4cc01769b},

issn = {1364-548X},

year  = {2024},

date = {2024-06-13},

journal = {Chem. Commun.},

volume = {60},

number = {49},

pages = {6239--6255},

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

abstract = {There are various interactions that either partially fit or do not fit the currently accepted definitions of the hydrogen bond.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Montero-Cabrera2024,

title = {Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties},

author = {Luis A. Montero-Cabrera and Ana L. Montero-Alejo and Alan Aspuru-Guzik and José M. García de la Vega and Mario Piris and Lourdes A. Díaz-Fernández and Yoana Pérez-Badell and Alberto Guerra-Barroso and Javier E. Alfonso-Ramos and Javier Rodríguez and María E. Fuentes and Carlos M. de Armas},

doi = {10.1063/5.0208809},

issn = {1089-7690},

year  = {2024},

date = {2024-06-07},

volume = {160},

number = {21},

publisher = {AIP Publishing},

abstract = {CNDOL is an a priori, approximate Fockian for molecular wave functions. In this study, we employ several modes of singly excited configuration interaction (CIS) to model molecular excitation properties by using four combinations of the one electron operator terms. Those options are compared to the experimental and theoretical data for a carefully selected set of molecules. The resulting excitons are represented by CIS wave functions that encompass all valence electrons in the system for each excited state energy. The Coulomb–exchange term associated to the calculated excitation energies is rationalized to evaluate theoretical exciton binding energies. This property is shown to be useful for discriminating the charge donation ability of molecular and supermolecular systems. Multielectronic 3D maps of exciton formal charges are showcased, demonstrating the applicability of these approximate wave functions for modeling properties of large molecules and clusters at nanoscales. This modeling proves useful in designing molecular photovoltaic devices. Our methodology holds potential applications in systematic evaluations of such systems and the development of fundamental artificial intelligence databases for predicting related properties.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Mitxelena2024,

title = {Assessing the global natural orbital functional approximation on model systems with strong correlation},

author = {Ion Mitxelena and Mario Piris},

doi = {10.1063/5.0207325},

issn = {1089-7690},

year  = {2024},

date = {2024-05-28},

volume = {160},

number = {20},

publisher = {AIP Publishing},

abstract = {In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated occupation numbers, often require hybridization with other methods to fully account for all correlation effects. Recently, a global NOF (GNOF) has been proposed [Piris, Phys. Rev. Lett. 127, 233001 (2021)] to comprehensively address both dynamic and static correlations. This study evaluates the performance of GNOF on strongly correlated model systems, including comparisons with highly accurate Full Configuration Interaction calculations for hydrogen atom clusters in one, two, and three dimensions. Additionally, the investigation extends to a BeH2 reaction, involving the insertion of a beryllium atom into a hydrogen molecule along a C2v pathway. According to the results obtained using GNOF, consistent behavior is observed across various correlation regions, encompassing a range of occupations and orbital schemes. Furthermore, distinctive features are identified when varying the dimensionality of the system.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Iturralde2024,

title = {Artificial Spores as Multi‐Functional Biocatalysts to Perform Biosynthetic Cascades},

author = {Maialen Iturralde and Magdalena Ripoll and Desiré di Silvio and Marta Gallego and Daniel A. Grajales‐Hernández and Xabier López and Lorena Betancor and Fernando López‐Gallego},

doi = {10.1002/adfm.202406097},

issn = {1616-3028},

year  = {2024},

date = {2024-05-25},

journal = {Adv Funct Materials},

publisher = {Wiley},

abstract = {AbstractCells exhibit diverse structural formations such as biofilms and spores, enabling them to acquire novel functionalities. Many of these structures display biomacromolecules, including enzymes, tethered to cell walls to support various extracellular processes. Alternatively, encapsulating single cells with polymer coatings offers a strategy that circumvents the need for genetic engineering while imparting artificial functionalities to cells. Here, a universal method is presented for encapsulating single gram‐negative microbes with polymeric coatings based on the ancestral gall ink formed by tannic acid‐iron complexes. As a result, synthetic spores are achieved that selectively bind His‐tagged enzymes through the formation of unprecedented galloyl/imidazole‐Fe2+ complexes via ligand substitution demonstrated by density functional theory. These synthetic spores with a thickness of 41.5 ± 4.2 nm and a stiffness of 6.0 ± 3.5 GPa serve as biocatalytic materials for the one‐pot oxidative amination of diols into amino alcohols, facilitated by the cooperative catalysis between intracellular endogenous or recombinant oxidoreductases, and an extracellular transaminase from Pseudomonas fluorescens displayed at the spore surface. These spores maintain their performance in three consecutive batch cycles. Integrating isolated enzymes onto the surface of engineered microbes coated with polymers offers novel opportunities for synthetic biology, advancing the efficiency of biosynthetic cascades in solid‐state environments.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Salvador2024,

title = {APOST-3D: Chemical concepts from wavefunction analysis},

author = {P. Salvador and E. Ramos-Cordoba and M. Montilla and L. Pujal and M. Gimferrer},

doi = {10.1063/5.0206187},

issn = {1089-7690},

year  = {2024},

date = {2024-05-07},

volume = {160},

number = {17},

publisher = {AIP Publishing},

abstract = {Open-source APOST-3D software features a large number of wavefunction analysis tools developed over the past 20 years, aiming at connecting classical chemical concepts with the electronic structure of molecules. APOST-3D relies on the identification of the atom in the molecule (AIM), and several analysis tools are implemented in the most general way so that they can be used in combination with any chosen AIM. Several Hilbert-space and real-space (fuzzy atom) AIM definitions are implemented. In general, global quantities are decomposed into one- and two-center terms, which can also be further grouped into fragment contributions. Real-space AIM methods involve numerical integrations, which are particularly costly for energy decomposition schemes. The current version of APOST-3D features several strategies to minimize numerical error and improve task parallelization. In addition to conventional population analysis of the density and other scalar fields, APOST-3D implements different schemes for oxidation state assignment (effective oxidation state and oxidation states localized orbitals), molecular energy decomposition schemes, and local spin analysis. The APOST-3D platform offers a user-friendly interface and a comprehensive suite of state-of-the-art tools to bridge the gap between theory and experiment, representing a valuable resource for both seasoned computational chemists and researchers with a focus on experimental work. We provide an overview of the code structure and its capabilities, together with illustrative examples.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Barrios2024,

title = {Modulated spin dynamics of [Co_{2}] coordination helicates \textit{via} differential strand composition},

author = {Leoní A. Barrios and Nuria Capó and Hanae Boulehjour and Daniel Reta and Inés Tejedor and Olivier Roubeau and Guillem Aromí},

doi = {10.1039/d4dt00629a},

issn = {1477-9234},

year  = {2024},

date = {2024-04-30},

journal = {Dalton Trans.},

volume = {53},

number = {17},

pages = {7611--7618},

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

abstract = {A family of bis-pyrazolylpyridine ligands represents a versatile entry into [Co2] triple-stranded helicates encapsulating various anionic guests, enabling to study the effects of different factors on the mechanisms of magnetic relaxation of their individual Co(ii) centers.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ugartemendia2024b,

title = {Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene},

author = {Andoni Ugartemendia and Irene Casademont-Reig and Lili Zhao and Zuxian Zhang and Gernot Frenking and Jesus M. Ugalde and Aran Garcia-Lekue and Elisa Jimenez-Izal},

doi = {10.1039/d4sc00142g},

issn = {2041-6539},

year  = {2024},

date = {2024-04-24},

journal = {Chem. Sci.},

volume = {15},

number = {16},

pages = {6151--6159},

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

abstract = {The recently observed tricoordinated oxygen embedded in graphene is theoretically explored. Using a variety of state-of-the-art methods the factors influencing the stabilization of trivalent oxygen are deciphered.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Escayola2024,

title = {Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects},

author = {Sílvia Escayola and Elisa Jimenez-Izal and Eduard Matito and Jesus M. Ugalde and Rafael Grande-Aztatzi and Jose M. Mercero},

doi = {10.1039/d4cp00484a},

issn = {1463-9084},

year  = {2024},

date = {2024-04-24},

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

volume = {26},

number = {16},

pages = {12619--12627},

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

abstract = {MCSCF natural orbitals and the corresponding number of (α/β) electrons and its aromaticity (Hückel), Baird odd-symmetry anti-aromaticity and Baird odd-symmetry aromaticity after applying Mandados rules.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sitkiewicz2024,

title = {Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?},

author = {Sebastian P. Sitkiewicz and Rubén R. Ferradás and Eloy Ramos-Cordoba and Robert Zaleśny and Eduard Matito and Josep M. Luis},

doi = {10.1021/acs.jctc.3c01339},

issn = {1549-9626},

year  = {2024},

date = {2024-04-23},

journal = {J. Chem. Theory Comput.},

volume = {20},

number = {8},

pages = {3144--3153},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Izu2024,

title = {Reverse intersystem crossing mechanisms in doped triangulenes},

author = {Asier E. Izu and Jon M. Matxain and David Casanova},

doi = {10.1039/d4cp00304g},

issn = {1463-9084},

year  = {2024},

date = {2024-04-17},

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

volume = {26},

number = {15},

pages = {11459--11468},

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

abstract = {Electronic structure calculations suggest that reverse intersystem crossing in B and N-doped triangulenes can occur via both direct (spin–orbit coupling) and mediated (spin–vibronic coupling) mechanisms.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{GómezUrreizti2024,

title = {Kinetics of heterogeneous polymerization of glycidol with B(C6F5)3 in toluene in the absence and presence of water},

author = {Eric Gómez Urreizti and Xuban Gastearena and Anabel Lam and Estibaliz González de San Román and José I. Miranda and Jon M. Matxain and Fabienne Barroso-Bujans},

doi = {10.1016/j.mtchem.2024.101993},

issn = {2468-5194},

year  = {2024},

date = {2024-04-00},

journal = {Materials Today Chemistry},

volume = {37},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{GómezUrreizti2024b,

title = {Kinetics of heterogeneous polymerization of glycidol with B(C6F5)3 in toluene in the absence and presence of water},

author = {Eric Gómez Urreizti and Xuban Gastearena and Anabel Lam and Estibaliz González de San Román and José I. Miranda and Jon M. Matxain and Fabienne Barroso-Bujans},

doi = {10.1016/j.mtchem.2024.101993},

issn = {2468-5194},

year  = {2024},

date = {2024-04-00},

urldate = {2024-04-00},

journal = {Materials Today Chemistry},

volume = {37},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Reifs2024,

title = {High-throughput virtual search of small molecules for controlling the mechanical stability of human CD4},

author = {Antonio Reifs and Alba Fernandez-Calvo and Borja Alonso-Lerma and Jörg Schönfelder and David Franco and Mariano Ortega-Muñoz and Salvador Casares and Concepcion Jimenez-Lopez and Laura Saa and Aitziber L. Cortajarena and David De Sancho and Eider San Sebastian and Raul Perez-Jimenez},

doi = {10.1016/j.jbc.2024.107133},

issn = {0021-9258},

year  = {2024},

date = {2024-04-00},

journal = {Journal of Biological Chemistry},

volume = {300},

number = {4},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Nakahata2024,

title = {Gold‐Promoted Biocompatible Selenium Arylation of Small Molecules, Peptides and Proteins},

author = {Douglas H. Nakahata and Ioannis Kanavos and Maria Zubiria‐Ulacia and Alex Inague and Luca Salassa and Ryszard Lobinski and Sayuri Miyamoto and Jon Mattin Matxain and Luisa Ronga and Raphael E. F. de Paiva},

doi = {10.1002/chem.202304050},

issn = {1521-3765},

year  = {2024},

date = {2024-03-12},

journal = {Chemistry A European J},

volume = {30},

number = {15},

publisher = {Wiley},

abstract = {AbstractA low pKa (5.2), high polarizable volume (3.8 Å), and proneness to oxidation under ambient conditions make selenocysteine (Sec, U) a unique, natural reactive handle present in most organisms across all domains of life. Sec modification still has untapped potential for site‐selective protein modification and probing. Herein we demonstrate the use of a cyclometalated gold(III) compound, [Au(bnpy)Cl2], in the arylation of diselenides of biological significance, with a scope covering small molecule models, peptides, and proteins using a combination of multinuclear NMR (including 77Se NMR), and LC–MS. Diphenyl diselenide (Ph−Se)2 and selenocystine, (Sec)2, were used for reaction optimization. This approach allowed us to demonstrate that an excess of diselenide (Au/Se−Se) and an increasing water percentage in the reaction media enhance both the conversion and kinetics of the C−Se coupling reaction, a combination that makes the reaction biocompatible. The C−Se coupling reaction was also shown to happen for the diselenide analogue of the cyclic peptide vasopressin ((Se−Se)‐AVP), and the Bos taurus glutathione peroxidase (GPx1) enzyme in ammonium acetate (2 mM, pH=7.0). The reaction mechanism, studied by DFT revealed a redox‐based mechanism where the C−Se coupling is enabled by the reductive elimination of the cyclometalated Au(III) species into Au(I).},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lew-Yee2024,

title = {Excited States by Coupling Piris Natural Orbital Functionals with the Extended Random-Phase Approximation},

author = {Juan Felipe Huan Lew-Yee and Iván Alejandro Bonfil-Rivera and Mario Piris and Jorge M. del Campo},

doi = {10.1021/acs.jctc.3c01194},

issn = {1549-9626},

year  = {2024},

date = {2024-03-12},

journal = {J. Chem. Theory Comput.},

volume = {20},

number = {5},

pages = {2140--2151},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@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 = {},

pubstate = {published},

tppubtype = {article}

}

@article{Gholami2024,

title = {Theoretical Insights into Bifurcated Intramolecular Dihydrogen Bonds},

author = {Samira Gholami and Mohammad Aarabi and Sławomir J. Grabowski},

doi = {10.1002/cphc.202300849},

issn = {1439-7641},

year  = {2024},

date = {2024-02-16},

journal = {ChemPhysChem},

volume = {25},

number = {4},

publisher = {Wiley},

abstract = {AbstractTwo‐ring intramolecular π‐electron delocalization assisted dihydrogen bonds existing in (1Z,4Z)‐1,4‐dipentene‐3‐bora‐1,5‐diol and its symmetrically substituted derivatives have been analysed here since the MP2/6‐311++G(d,p) calculations on these systems were performed. The influence of the coexistence of two intramolecular dihydrogen bonded rings in these molecular structures on properties of intramolecular dihydrogen bonds as well as on the π‐electron delocalization within these rings was investigated. The comparison with corresponding structures of typical two‐ring, so‐called resonance‐assisted, RAHB, systems was performed. The results of calculations show that such rings′ coexistence leads to the weakening of dihydrogen bonds, similarly as for the typical two‐ring RAHB systems. The Quantum Theory of ‘‘Atoms in Molecules’’ (QTAIM) was also applied here to get more details about the nature of dihydrogen bonds. Correlations between dihydrogen bond strength measures and other energetic, geometrical and topological parameters were also analysed. It was found that characteristics of bond critical points as well as of ring critical points are useful to estimate the strength of intramolecular dihydrogen bonds in two‐ring dihydrogen bonded systems discussed here. The Natural Bond Orbital, NBO, approach parameters are also discussed as useful ones to describe properties of dihydrogen bonded systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ugartemendia2024,

title = {Deposited PtGe Clusters as Active and Durable Catalysts for CO Oxidation**},

author = {Andoni Ugartemendia and Jose M. Mercero and Abel de Cózar and Marko M. Melander and Jaakko Akola and Elisa Jimenez‐Izal},

doi = {10.1002/cctc.202301137},

issn = {1867-3899},

year  = {2024},

date = {2024-02-08},

journal = {ChemCatChem},

volume = {16},

number = {3},

publisher = {Wiley},

abstract = {AbstractControl of CO emissions raises serious environmental concerns in the current chemical industry, as well as in nascent technologies based on hydrogen such as electrolyzers and fuel cells. As for now, Pt remains one of the state‐of‐the‐art catalysts for the CO oxidation reaction, but unfortunately, it suffers from CO self‐poisoning. Recently, Pt−Ge alloys were proposed to be an excellent alternative to reduce CO poisoning. This work investigates the impact of Ge content on the CO oxidation kinetics of Pt4Gen subnanoclusters supported on MgO. A Ge concentration dependence of the reaction kinetics is found due to a strong synergy between Pt and Ge. Pt−Ge nanoalloys act as a bifunctional catalyst by displaying dual adsorption sites; i. e., CO is adsorbed on Pt whereas oxygen binds to Ge, forming an alternative oxygen source GeOx. Besides, Ge alloying modifies the electronic structure of Pt (ligand effects) and reduces the affinity to CO. In this way, the competition between CO and O2 adsorption and the overbinding of CO is alleviated, achieving a CO poisoning‐free kinetic regime. Our calculations suggest that Pt4Ge3 is the optimal catalyst, evidencing that alloying composition is a parameter of extreme importance in nanocatalyst design. The work relies on global optimization search techniques to determine the accessibility of multiple structures at different conditions, mechanistic studies and microkinetic modeling.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{AhmadShah2024,

title = {An integrated experimental and theoretical approach to probe Cr(vi) uptake using decorated halloysite nanotubes for efficient water treatment},

author = {Syed Nadeem Ahmad Shah and Sonia Zulfiqar and Fernando Ruipérez and Muhammad Rafique and Mudassir Iqbal and Michael J. Forrester and Muhammad Ilyas Sarwar (Late) and Eric W. Cochran},

doi = {10.1039/d3ra07675j},

issn = {2046-2069},

year  = {2024},

date = {2024-01-17},

journal = {RSC Adv.},

volume = {14},

number = {5},

pages = {2947--2960},

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

abstract = {Halloysite nanotubes (HNTs) were surface functionalized using four distinct chemical moieties (amidoxime, hydrazone, ethylenediamine (EDA), and diethylenetriamine (DETA)), producing modified HNTs (H1–H4) capable of binding with Cr(vi) ions.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Teotonico2024,

title = {A combined computational and experimental study of metathesis and nucleophile-mediated exchange mechanisms in boronic ester-containing vitrimers},

author = {Jacopo Teotonico and Daniele Mantione and Laura Ballester-Bayarri and Marta Ximenis and Haritz Sardon and Nicholas Ballard and Fernando Ruipérez},

doi = {10.1039/d3py01047c},

issn = {1759-9962},

year  = {2024},

date = {2024-01-16},

journal = {Polym. Chem.},

volume = {15},

number = {3},

pages = {181--192},

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

abstract = {The mechanism of bond exchange in boronic-ester containing vitrimers is shown to occur by either direct metathesis or a nucleophile mediated mechanism, which can be used advantageously to give orders of magnitude increase in exchange dynamics.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Xu2023,

title = {All-Purpose Measure of Electron Correlation for Multireference Diagnostics},

author = {Xiang Xu and Luis Soriano-Agueda and Xabier López and Eloy Ramos-Cordoba and Eduard Matito},

doi = {10.1021/acs.jctc.3c01073},

issn = {1549-9626},

year  = {2023},

date = {2023-12-29},

urldate = {2024-01-23},

journal = {J. Chem. Theory Comput.},

volume = {20},

number = {2},

pages = {721--727},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Matxain2023,

title = {Hydrogen Tunneling in Stoichiometric and Catalytic Reactions involving Transition Metals},

author = {Jon M. Matxain and Miguel A. Huertos},

doi = {10.1002/cctc.202300962},

issn = {1867-3899},

year  = {2023},

date = {2023-12-19},

journal = {ChemCatChem},

volume = {15},

number = {24},

publisher = {Wiley},

abstract = {AbstractHydrogen tunneling is a type of quantum tunneling in which a hydrogen atom passes through a potential barrier without reaching the transition state governed by classical mechanics. The participation of hydrogen tunneling in a chemical reaction (stoichiometric or catalytic) can result in the formation of products that without this phenomenon would be impossible to achieve or would be formed in a very slow way. This concept paper aims to review some of the most representative examples of transition‐metal mediated chemical reactions involving hydrogen tunneling. The experimental tools to determine the possibility of the participation of quantum tunneling in a chemical reaction are presented. In addition, the theoretical methods that have been developed to calculate the effect of quantum tunneling on chemical reactions are discussed. Finally, from a personal perspective, the steps to be taken in order to predict and implement this phenomenon are proposed.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Martinez-Martin2023b,

title = {Titin domains with reduced core hydrophobicity cause dilated cardiomyopathy},

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

doi = {10.1016/j.celrep.2023.113490},

issn = {2211-1247},

year  = {2023},

date = {2023-12-00},

journal = {Cell Reports},

volume = {42},

number = {12},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Aarabi2023,

title = {Double Centrosymmetric Si···π Tetrel Bonds as New Synthons─Evidence from Crystal Structures and DFT Calculations},

author = {Mohammad Aarabi and Samira Gholami and Sławomir J. Grabowski},

doi = {10.1021/acs.jpca.3c06514},

issn = {1520-5215},

year  = {2023},

date = {2023-11-30},

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

volume = {127},

number = {47},

pages = {9995--10007},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lap2023,

title = {Bio-Based Polyhydroxyanthraquinones as High-Voltage Organic Electrode Materials for Batteries},

author = {Tijs Lap and Nicolas Goujon and Daniele Mantione and Fernando Ruipérez and David Mecerreyes},

doi = {10.1021/acsapm.3c01616},

issn = {2637-6105},

year  = {2023},

date = {2023-11-10},

journal = {ACS Appl. Polym. Mater.},

volume = {5},

number = {11},

pages = {9128--9137},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Nabi2023,

title = {Accurate and Efficient Spin–Phonon Coupling and Spin Dynamics Calculations for Molecular Solids},

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

doi = {10.1021/jacs.3c06015},

issn = {1520-5126},

year  = {2023},

date = {2023-11-02},

journal = {J. Am. Chem. Soc.},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Prieto-Pascual2023,

title = {Air-Stable 14-Electron Rhodium(III) Complexes Bearing Si,N Ligands as Catalysts in Hydrolysis of Silanes},

author = {Unai Prieto-Pascual and Iñigo V. Alli and Itxaso Bustos and Iñigo J. Vitorica-Yrezabal and Jon M. Matxain and Zoraida Freixa and Miguel A. Huertos},

doi = {10.1021/acs.organomet.3c00324},

issn = {1520-6041},

year  = {2023},

date = {2023-10-23},

journal = {Organometallics},

volume = {42},

number = {20},

pages = {2991--2998},

publisher = {American Chemical Society (ACS)},

keywords = {},

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 = {},

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},

year  = {2023},

date = {2023-10-00},

journal = {European Polymer Journal},

volume = {198},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@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 = {},

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 = {},

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 = {},

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 = {},

pubstate = {published},

tppubtype = {article}

}