Articles

Articles2023-11-07T17:30:38+01:00

COSY COST ACTION CA21101 highlights achievements from its network

This time, we are collecting articles featured as covers: Our first cover, published in the journal 'Small', is co-authored by Miroslav Medveď, Giorgio Zoppellaro, Radek Zbořil, Michal Otyepka, and co-workers. It reports on the photogeneration of long-lived magnetic electron/hole ...

Bright continuously tunable vacuum ultraviolet source for ultrafast spectroscopy

Title: Bright continuously tunable vacuum ultraviolet source for ultrafast spectroscopy Authors: Lucie Jurkovičová, Ltaief Ben Ltaief, Andreas Hult Roos, Ondřej Hort, Ondřej Finke, Martin Albrecht, Ziaul Hoque, Eva Klimešová, Akgash Sundaralingam, Roman Antipenkov, Annika Grenfell, Alexandr Špaček, Wojciech Szuba, Maria Krikunova, ...

Carbon Dots Enabling Parts-Per-Billion Sensitive and Ultraselective Photoluminescence Lifetime-Based Sensing of Inorganic Mercury

Title: Carbon Dots Enabling Parts-Per-Billion Sensitive and Ultraselective Photoluminescence Lifetime-Based Sensing of Inorganic Mercury Authors:Lukáš Zdražil, David Panáček, Veronika Šedajová, Zdeněk Baďura, Michal Langer, Miroslav Medveď, Markéta Paloncýová, Magdalena Scheibe, Sergii Kalytchuk, Giorgio Zoppellaro, Štepán Kment, Alejandro Cadranel, Aristides Bakandritsos, Dirk ...

Coordination effects on the binding of late 3d single metal species to cyanographene

Title: Coordination effects on the binding of late 3d single metal species to cyanographene Authors: Róbert Prucha, Vítězslav Hrubý, Dagmar Zaoralová, Eva Otyepková, Veronika Šedajová, Jan Kolařík, Radek Zbořil, Miroslav Medved’ and Michal Otyepka DOI: https://doi.org/10.1039/d2cp04076j Date: 09/18/2023 Working Group: WG3 ...

A COMPUTATIONAL INSIGHT ON AU-BASED NANOALLOYS

Title: A COMPUTATIONAL INSIGHT ON AU-BASED NANOALLOYS Authors: MV Vanzan, S Zinzani, RM Jones, F Baletto DOI: https://www.mrs-mexico.org.mx/imrc2023/system/app_abstract-pdf.php?id_res=01144 Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from the MoU (number): Countries involved: Number of female/young/ITC coauthors: ...

Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine⋯ perfluorohaloarene complexes

Title: Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine⋯ perfluorohaloarene complexes Authors: A Iglesias-Reguant, H Reis, B Ośmiałowski, ... DOI: https://pubs.rsc.org/en/content/articlehtml/2023/cp/d3cp02412a Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): ...

Quantum nuclear delocalization and its rovibrational fingerprints

Title: Quantum nuclear delocalization and its rovibrational fingerprints Authors: I Simkó, C Schran, F Brieuc, C Fábri, ... DOI: 10.1002/anie.202306744 https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202306744 Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from the MoU (number): Countries involved: Number ...

Increasing Complexity in Adamantyl Thioethers Characterized by Rotational Spectroscopy

Title: Increasing Complexity in Adamantyl Thioethers Characterized by Rotational Spectroscopy Authors: P Pinacho, D Loru, T Šumanovac, M Šekutor, ... DOI: 10.1002/cphc.202300561 https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202300561 Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from the MoU (number): Countries ...

A subnanometric material reveals new quantum-chemical insights into surface polarons

Title: A subnanometric material reveals new quantum-chemical insights into surface polarons Authors: MP de Lara-Castells, S Miret-Artés DOI: https://doi.org/10.1051/epn/2022401 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from the MoU (number): Countries involved: Number of female/young/ITC coauthors: Abstract: ...

Experimental FTIR-MI and Theoretical Studies of Isocyanic Acid Aggregates

Title: Experimental FTIR-MI and Theoretical Studies of Isocyanic Acid Aggregates Authors: J Krupa, M Wierzejewska, J Lundell DOI: https://www.mdpi.com/1420-3049/28/3/1430 Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from the MoU (number): Countries involved: Number of female/young/ITC ...

Hunting for interstellar molecules: rotational spectra of reactive species

Title: Hunting for interstellar molecules: rotational spectra of reactive species Authors: C Puzzarini, S Alessandrini, L Bizzocchi, ... DOI: https://pubs.rsc.org/en/content/articlehtml/2023/fd/d3fd00052d Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from the MoU (number): Countries involved: Number of ...

States of Pt/CeO2 catalysts for CO oxidation below room temperature

Title: States of Pt/CeO2 catalysts for CO oxidation below room temperature Authors: EM Slavinskaya, AI Stadnichenko, JEQ Domínguez, ... DOI: https://www.sciencedirect.com/science/article/pii/S0021951723000842 Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from the MoU (number): Countries involved: Number ...

Structure and formation of copper cluster ions in multiply charged He nanodroplets

Title: Structure and formation of copper cluster ions in multiply charged He nanodroplets Authors: OV Lushchikova, M Gatchell, J Reichegger, ... DOI: https://pubs.rsc.org/en/content/articlehtml/2023/cp/d2cp04569a Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from the MoU (number): Countries ...

An ab initio study of the photodissociation of CH 2 I and CH 2 I+

Title: An ab initio study of the photodissociation of CH2I and CH2I+ Authors: A. Bouallagui, A. Zanchet, L. Bañares and A. García-Vela DOI: https://pubs.rsc.org/en/content/articlehtml/2023/cp/d3cp01460f Date: 2023-09-14 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from the MoU (number): Countries involved: Number of female/young/ITC ...

Mechanistic Basis for Red Light Switching of Azonium Ions

Title: Mechanistic Basis for Red Light Switching of Azonium Ions Authors: M Medved', M Di Donato, WJ Buma, ... DOI: 10.1021/jacs.3c06157 https://pubs.acs.org/doi/abs/10.1021/jacs.3c06157 Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from the MoU (number): Countries involved: ...

Computational investigations of stable multiple-cage-occupancy He clathrate-like hydrostructures

Title: Computational investigations of stable multiple-cage-occupancy He clathrate-like hydrostructures Authors: R Yanes-Rodríguez, R Prosmiti DOI: https://pubs.rsc.org/en/content/articlehtml/2023/cp/d3cp00603d Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from the MoU (number): Countries involved: Number of female/young/ITC coauthors: Abstract: One ...

H2O-HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations

Title: H2O-HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations Authors: P Vindel-Zandbergen, D Kędziera, M Żołtowski, J Kłos, ... DOI: https://chemrxiv.org/engage/chemrxiv/article-details/64e7aa1d79853bbd78590af8 Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables ...

OC2: Vanadium pentoxide nanoparticle films as a new platform for plasmon-free surface-enhanced Raman spectroscopy

Title: OC2: Vanadium pentoxide nanoparticle films as a new platform for plasmon-free surface-enhanced Raman spectroscopy Authors: E Kočišová, A Kuzminova, A Kuižová, A Hanková, ... DOI: https://jyx.jyu.fi/bitstream/handle/123456789/88819/EUCMOS2023_AbstractBook_FINAL_verkkoon.pdf?sequence=-1#page=37 Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from ...

Optimal clustering for quantum refinement of biomolecular structures: Q| R# 4

Title: Optimal clustering for quantum refinement of biomolecular structures: Q| R# 4 Authors: Y Wang, H Kruse, NW Moriarty, MP Waller, PV Afonine, ... DOI: 10.1101/2022.11.24.517825.abstract https://www.biorxiv.org/content/10.1101/2022.11.24.517825.abstract Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from ...

Computational molecular dynamics simulations of cationic alkali dimers solvated in He clusters: the Li case

Title: Computational molecular dynamics simulations of cationic alkali dimers solvated in He clusters: the Li case Authors: R Yanes-Rodríguez, R Rodríguez-Segundo, ... DOI: 10.1140/epjd/s10053-023-00691-9 https://link.springer.com/article/10.1140/epjd/s10053-023-00691-9 Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from the MoU ...

Conformational flexibility of spermidine3+ interacting with DNA double helix

Title: Conformational flexibility of spermidine3+ interacting with DNA double helix Authors: Sergiy Perepelytsya, Tudor Vasiliu , Aatto Laaksonen, Leon De Villiers Engelbrecht, Giuseppe Brancato, Francesca Mocci DOI: https://doi.org/10.1016/j.molliq.2023.122828 Date: 08/11/2023 Working Group: WG2 Grant Period: GP1 Grant Period Goal (number): 2.5.2 ...

PCCP COSY collection in metal and metal-oxide clusters

PCCP COSY collection in metal and metal-oxide clusters About this collection This themed collection is devoted to the latest advances in the field of metal and metal-oxide clusters, down to the subnanometer scale. Further steps in shaping this ...

Breakup of quantum liquid filaments into droplets

Title: Breakup of quantum liquid filaments into droplets Authors: Francesco Ancilotto, Manuel Barranco, and Martí Pi DOI: https://doi.org/10.1103/PhysRevA.107.063312 Date: 06/21/2023 Working Group: 4 Grant Period: 1 Grant Period Goal (number): 5 Covered deliverables from the MoU (number): 4.1 Countries involved: Spain ...

Hyperfine-resolved spectra of HDS together with a global ro-vibrational analysis

Title: Hyperfine-resolved spectra of HDS together with a global ro-vibrational analysis Authors: Mattia Melosso, Ningjing Jiang, Jürgen Gauss, Cristina Puzzarini DOI: https://doi.org/10.1063/5.0148810 Date: 05/04/2023 Working Group: WG5 Grant Period: GP1 Grant Period Goal (number): GAPG 6 Covered deliverables from the MoU ...

Stability and properties of new-generation metal and metal-oxide clusters

Stability and properties of new-generation metal and metal-oxide clusters down to subnanometer scale Authors: María Pilar de Lara-Castells, Cristina Puzzarini, Vlasta Bonačić-Koutecký, M. Arturo López-Quintela and  Stefan Vajda  Phys. Chem. Chem. Phys., 2023, Advance Article Abstract Editorial by COSY COST ...

Diamondoid ether clusters in helium nanodroplets

DOI: https://doi.org/10.1039/D3CP00489AWorking Group: WG2, WG4, WG5Grant Period: 1-10-2022 to 31-10-2023Grant Period Goal (number): GPG3 and GPG5Covered deliverables from the MoU (number): 2.5.2 , 4.6.3 , 5.4.2Delivered computational code associated wih the publication (name): Date: 03/15/2023Countries involved: Auatria and CroatiaNumber of female/young/ITC coauthors: ...

Speciation of Hexavalent Chromium in Aqueous Solutions Using a Magnetic Silica-Coated Amino-Modified Glycidyl Methacrylate Polymer Nanocomposite

Title: Speciation of Hexavalent Chromium in Aqueous Solutions Using a Magnetic Silica-Coated Amino-Modified Glycidyl Methacrylate Polymer Nanocomposite Authors: Suručić Ljiljana, Janjić Goran, Marković Bojana, Tadić Tamara, Vuković Zorica, Nastasović Aleksandra, Onjia Antonije DOI: https://doi.org/10.3390/ma16062233 Date: 03/10/2023 Working Group: WG2 Grant Period: ...

Relaxation dynamics of 3He and 4He clusters and droplets studied

Relaxation dynamics of 3He and 4He clusters and droplets studied using near infrared and visible fluorescence excitation spectroscopy Authors: Klaus von Haeften,  Tim Laarmann,   Hubertus Wabnitz and  Thomas Möller. Phys. Chem. Chem. Phys., 2023, 25, 1863 Abstract ...

Meta-stability through intermolecular…

Meta-stability through intermolecular interactions protecting the identity of atomic metal clusters: ab initio evidences in (Cu5–Cu5)n (n < 3) cases Authors: Berta Fernández  and  María Pilar de Lara-Castells Phys. Chem. Chem. Phys., 2022,24, 26992-26997 Abstract Recent developments in new synthesis techniques have ...

Aggregation and support effects in the oxidation…

Aggregation and support effects in the oxidation of fluxional atomic metal clusters. The paradigmatic Cu5 case. Authors: Jaime Garrido-Aldea  and  María Pilar de Lara-Castells Phys. Chem. Chem. Phys., 2022,24, 24810-24822 Abstract The recent development of new synthesis techniques has allowed the ...

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