Quantum Control of the Dynamical Behavior of Resonance States in Small Organic Molecules With Intense Fields
Title: Quantum Control of the Dynamical Behavior of Resonance States in Small Organic Molecules With Intense Fields Authors: Alberto García-Vela DOI: 10.1002/sstr.202500541 Date: 2026-02-27 Working Group: WG5 Grant Period: 2. Grant Period Goal (number): GAPG-5 Covered deliverables from the MoU (number): ...
Preparing Superposition States to Modify the Spectra and to Achieve Complete Selectivity in Photodissociation Reactions
Title: Preparing Superposition States to Modify the Spectra and to Achieve Complete Selectivity in Photodissociation Reactions Authors: Ignacio R. Sola and Alberto García-Vela DOI: 10.1021/acs.jctc.5c00655 Date: 2025-07-30 Working Group: WG5 Grant Period: 2. Grant Period Goal (number): GAPG-5 Covered deliverables from ...
A high-level ab initio study of the photodissociation of the HCCl radical
Title: A high-level ab initio study of the photodissociation of the HCCl radical Authors: A. Jaddi, J. Carmona-García, D. Roca-Sanjuán, A. Zanchet, A. Saiz-Lopez, A. García-Vela DOI: 10.1016/j.saa.2025.126359 Date: 2025-05-24 Working Group: WG5 Grant Period: 2. Grant Period Goal (number): GAPG-5 ...
Quantum Control of Resonance Lifetimes in Molecular Photodissociation with Intense Laser Fields
Title: Quantum Control of Resonance Lifetimes in Molecular Photodissociation with Intense Laser Fields Authors: Alberto García-Vela DOI: 10.1021/acs.jctc.4c01677 Date: 2025-02-10 Working Group: WG5 Grant Period: 2 Grant Period Goal (number): GAPG-5 Covered deliverables from the MoU (number): 5.5.3 Countries involved: Spain. ...
CO oxidation on bimetallic Re-Pt clusters: unraveling the role of oxygen coverage
Title: CO oxidation on bimetallic Re-Pt clusters: unraveling the role of oxygen coverage Authors: Andres Alvarez-Garcia, Ignacio L. Garzon and Luis M. Molina DOI: 10.1039/D5CP00995B Date: 2025-05-02 Working Group: 3 Grant Period: 3 Grant Period Goal (number): 6 Covered deliverables from ...
Structural and chemical properties of Pt-rich PtxZry nanoalloys
Title: Structural and chemical properties of Pt-rich PtxZry nanoalloys Authors: Luis M. Molina and Julio A. Alonso DOI: 10.1039/d5cp02864g Date: 2026-01-07 Working Group: 3 Grant Period: 4 Grant Period Goal (number): 6 Covered deliverables from the MoU (number): 2.6.3 Countries involved: ...
ZZPolyCalc: An open-source code with fragment caching for determination of Zhang-Zhang polynomials of carbon nanostructures
Title: ZZPolyCalc: An open-source code with fragment caching for determination of Zhang-Zhang polynomials of carbon nanostructures Authors: Rafał Podeszwa, Henryk A. Witek, and Chien-Pin Chou DOI: 10.1016/j.cpc.2024.109210 Date: 2024-04-21 Working Group: WG1 Grant Period: 3 Grant Period Goal (number): GAPG-3 Covered ...
Theoretical Insights into Potential Interstellar Molecules: Protonated Acrolein and Methylketene
Title: Theoretical Insights into Potential Interstellar Molecules: Protonated Acrolein and Methylketene Authors: Terri E. Field-Theodore, Peter R. Taylor, Cristina Puzzarini DOI: 10.1021/acs.jpca.6c00739 Date: 2026-03-18 Working Group: WG5 Grant Period: GP4 Grant Period Goal (number): GAPG-7 Covered deliverables from the MoU (number): ...
Formation of the glycine isomer glycolamide (NH2C(O)CH2OH) on the surfaces of interstellar ice grains: Insights from atomistic simulations
Title: Formation of the glycine isomer glycolamide (NH2C(O)CH2OH) on the surfaces of interstellar ice grains: Insights from atomistic simulations Authors: J. Perrero, S. Alessandrini, H. Ye, C. Puzzarini , A. Rimola DOI: 10.1051/0004-6361/202554330 Date: 2025-05-27 Working Group: WG5 Grant Period: GP3 ...
Gas-Phase Reactions of H2CS and H2CO with CN: Similarities and Differences from a Computational Study
Title: Gas-Phase Reactions of H2CS and H2CO with CN: Similarities and Differences from a Computational Study Authors: Silvia Alessandrini, Hexu Ye, Cristina Puzzarini DOI: 10.1021/acsearthspacechem.5c00034 Date: 2025-04-14 Working Group: WG5 Grant Period: GP3 Grant Period Goal (number): GAPG-7 Covered deliverables from ...
Describing the Disulfide Bond: From the Density Functional Theory and Back through the “Lego Brick” Approach
Title: Describing the Disulfide Bond: From the Density Functional Theory and Back through the “Lego Brick” Approach Authors: Silvia Alessandrini, Hexu Ye, Malgorzata Biczysko, Cristina Puzzarini DOI: 10.1021/acs.jpca.4c05198 Date: 2024-10-18 Working Group: WG5 Grant Period: GP2 Grant Period Goal (number): GAPG-7 ...
Millimeter to THz Spectroscopy of HC18O+ and HC17O+: Accurate Rest Frequencies for Astrophysical Studies
Title: Millimeter to THz Spectroscopy of HC18O+ and HC17O+: Accurate Rest Frequencies for Astrophysical Studies Authors: L. Bizzocchi, F. Tonolo, B. M. Giuliano, P. Caselli, M. Melosso, S. Alessandrini , C. Puzzarini, A. Pietropolli Charmet DOI: 10.3847/1538-4357/ad5007 Date: 2024-07-20 Working Group: ...
Deciphering the Complexity in the Rotational Spectrum of Deuterated Ethylene Glycol
Title: Deciphering the Complexity in the Rotational Spectrum of Deuterated Ethylene Glycol Authors: J, A. Claus, M. Melosso, A. Maillard, L.Bizzocchi, V. Barone, and C. Puzzarini DOI: 10.1021/acsearthspacechem.5c00067 Date: 2025-04-29 Working Group: 5 Grant Period: 3 Grant Period Goal (number): 7 ...
Experimental and theoretical investigation on N2 pressure-induced coefficients of the lowest rotational transitions of HCN
Title: Experimental and theoretical investigation on N2 pressure-induced coefficients of the lowest rotational transitions of HCN Authors: F. Tonolo, H. J. Jóźwiak, L. Bizzocchi, P. Wcisło , F. Lique, C. Puzzarini DOI: 10.1016/j.jqsrt.2025.109521 Date: 2025-06-02 Working Group: 5 Grant Period: 3 ...
Collisional excitation of PO+ by para-H2 : potential energy surface, scattering calculations, and astrophysical applications
Title: Collisional excitation of PO+ by para-H2 : potential energy surface, scattering calculations, and astrophysical applications Authors: F. Tonolo, L. Bizzocchi, V. M. Rivilla, F. Lique , M. Melosso, C. Puzzarini DOI: 10.1093/mnras/stad3140 Date: 2023-10-13 Working Group: 5 Grant Period: 2 ...
A Catalytic Pathway for the Formation of Cyanobenzene in Nitrogen-rich Environments and the Spectroscopy of the Reactive Intermediates
Title: A Catalytic Pathway for the Formation of Cyanobenzene in Nitrogen-rich Environments and the Spectroscopy of the Reactive Intermediates Authors: Vincent J. Esposito, Silvia Alessandrini, David Dubois and Ryan C. Fortenberry DOI: 10.3847/PSJ/adcf17 Date: 2025-05-20 Working Group: 5 Grant Period: 3 ...
Energetic and Spectroscopic Insights into the C3H6O2 Isomer Family for Astrochemical Purposes
Title: Energetic and Spectroscopic Insights into the C3H6O2 Isomer Family for Astrochemical Purposes Authors: Alessandra Savarese, Silvia Alessandrini, Mattia Melosso, Gabriele Panizzi, Michela Nonne, Luca Bizzocchi, Cristina Puzzarini DOI: 10.1021/acsearthspacechem.5c00291 Date: 2025-12-16 Working Group: 5 Grant Period: 4 Grant Period Goal ...
Mixed Cluster Ions of Magnesium and C60 ( Cloned )
Title: Mixed Cluster Ions of Magnesium and C60 Authors: Anna Maria Reider, Jan Mayerhofer, Paul Martini, Paul Scheier, and Olga V. Lushchikova DOI: https://doi.org/10.1021/acs.jpca.3c06902 Date: 25/01/2024 Working Group: 4 Grant Period: 2 Grant Period Goal (number): 2, ...
A computational QM/MD 17O NMR study of tautomeric equilibrium of mycotoxin citrinin in dichloromethane solution
The tautomeric equilibrium of citrinin in dichloromethane was investigated using classical molecular dynamics and linear-response QM/MM calculations of 17O NMR shielding constants. MD simulations show...
Extension of the Lego-brick approach to protonated molecules
Title: Extension of the Lego-brick approach to protonated molecules Authors: Terri E Field-Theodore, Silvia Alessandrini, Mattia Melosso, Cristina Puzzarini DOI: 10.1016/j.cplett.2025.141978 Date: 2025-02-26 Working Group: 5 Grant Period: 3 Grant Period Goal (number): 8 Covered deliverables from the MoU (number): 5.7.3 ...
A Theoretical Investigation of OH• + H2CCNH Reactivity: Interstellar Insights into Glycolonitrile Formation
Abstract Glycolonitrile (HOCH 2 CN) has been a molecule of long-standing interest in astrochemistry. While its production...
The challenge of the equilibrium structure of cinnamonitrile: Rotational spectroscopy and semi-experimental approach
Title: The challenge of the equilibrium structure of cinnamonitrile: Rotational spectroscopy and semi-experimental approach Authors: Mattia Melosso, Silvia Alessandrini, Hexu Ye, Amanda L. Steber, Cristóbal Pérez, Lorenzo Spada, Luca Bizzocchi, Cristina Puzzarini DOI: 10.1016/j.molstruc.2025.144698 Date: 2025-11-14 Working Group: 5 Grant Period: ...
Computational Characterization of the Energetics, Structure, and Spectroscopy of Biofuel Precursors: The Case of Furfural‐Acetone‐Furfural
ABSTRACT Using density functional theory, we identify the 30 low‐lying structures of the furfural‐acetone‐furfural adduct, a valuable biofuel precursor. Focusing on the most stable s...
Chemistry in Extreme Environments: The Mystery of Molecular Complexity in Space
Title: Chemistry in Extreme Environments: The Mystery of Molecular Complexity in Space Authors: Cristina Puzzarini, Silvia Alessandrini DOI: 10.1021/acscentsci.5c02122 Date: 2026-01-30 Working Group: 5 Grant Period: 4 Grant Period Goal (number): 8 Covered deliverables from the MoU (number): 5.5.3, 5.6.3, 5.3.1 ...
Computational Study of the Reaction between Ethylene Glycol and the CH Radical: Competition between Carbon Addition and Dehydrogenation
Title: Computational Study of the Reaction between Ethylene Glycol and the CH Radical: Competition between Carbon Addition and Dehydrogenation Authors: Silvia Alessandrini, Hexu Ye, Mattia Melosso, Cristina Puzzarini DOI: 10.1021/acs.jpca.5c06889 Date: 2026-02-03 Working Group: 5 Grant Period: 4 Grant Period Goal ...
Investigating Enols Chemistry in the Interstellar Medium: Rotational Spectroscopy and Interstellar Search of (E)-1-Propenol
Abstract Enols represent highly reactive intermediates toward the synthesis of complex organic molecules in the interstellar medium (ISM) and serve as key tracer...
Automated Exploration of Radical-molecule Chemistry: The Case of Oxirane + CH in the Interstellar Medium
Abstract Quantum chemistry provides accurate and reliable methods to investigate reaction pathways of reactive molecular systems relevant to the interstellar med...
An improved study of cyanoacetylene and diacetylene including the strong band of HC3N and band of HC4H
Title: An improved study of cyanoacetylene and diacetylene including the strong band of HC3N and band of HC4H Authors: Luca Bizzocchi, Mattia Melosso, Filippo Tamassia, Martina Taddia, Francesca Tonolo, Silvia Alessandrini, Gabriele Panizzi, Michela Nonne, Marie-Aline Martin-Drumel, Olivier Pirali, Luca Dore, ...
Ab Initio Characterization of the [H2,C,N,O]+ Isomeric System: Structures, Spectroscopy, and Electronic States
Title: Ab Initio Characterization of the [H2,C,N,O]+ Isomeric System: Structures, Spectroscopy, and Electronic States Authors: Majdi Hochlaf Roberto Linguerri Nadra Chahinez Kandi Silvia Alessandrini Cristina Puzzarini DOI: 10.1021/acs.jpca.6c00361 Date: 2026-04-13 Working Group: WG5 Grant Period: 4 Grant Period Goal (number): 8 ...
Assessing the Limits of the “Lego-Brick” Approach: Equilibrium Structures of Strained and Flexible Cyclic Molecules
Title: Assessing the Limits of the “Lego-Brick” Approach: Equilibrium Structures of Strained and Flexible Cyclic Molecules Authors: Silvia Alessandrini, Alessandra Savarese, Mattia Melosso, Luca Bizzocchi, Cristina Puzzarini DOI: 10.1021/acs.jpca.6c00650 Date: 2026-04-15 Working Group: WG5 Grant Period: 4 Grant Period Goal (number): ...
Mono-substituted isotopologues of HC3 N: Characterization of the resonance systems for the 13C- and 15N-species
Title: Mono-substituted isotopologues of HC3 N: Characterization of the resonance systems for the 13C- and 15N-species Authors: Gabriele Panizzi, Michela Nonne, Luca Bizzocchi, Mattia Melosso, Francesco Roelens, Luca Dore, Marie-Aline Martin-Drumel, Olivier Pirali, Silvia Alessandrini, Cristina Puzzarini DOI: 10.1016/j.jqsrt.2026.110014 Date: 2026-06-04 ...
Infrared predissociation spectroscopy of cold trapped C2H-(H2) and C2H-(D2)
The vibrational spectra of cryogenically cooled acetylide anions, C2H-, tagged with H2 and D2 , are obtained over a wide spectral range spanning 350–3500 cm-1 . Using the FELIX infrared free electron...
Comparison of predictive approaches to the dynamics of activated catalytic processes
We compare two systematic approaches for constructing the kinetic transition network associated with a catalytic reaction, namely reactive global optimization (RGO) and discrete path sampling (DPS). W...
Carbon dioxide hydrogenation on copper and nickel catalysts via a conformal sampling approach
We present a computational workflow, the Conformal Sampling of Catalytic Processes (CSCP) approach, and its application to the case of heterogeneous hydrogenation/reduction of carbon dioxide (CO2) on...
Computational design of donor–acceptor stacked polycyclic aromatic hydrocarbons as photocatalytic sites in carbon dots
Carbon dots (CDs) are complex carbon-based nanomaterials with exceptional photoluminescence characteristics and great promise for sustainable metal-free photocatalysis. However, their structural heter...
Beyond traditional photosensitizers in DSSCs: harnessing the optical properties of noble metal nanoclusters
In an effort to reduce carbon footprint, green alternative technologies such as dye sensitized solar cells (DSSCs) are being developed. In this evolving field, the search for efficient photosensitizer...
Intermolecular organization in aqueous mixtures of choline lysinate studied via NMR and molecular dynamics/quantum mechanics.
Aiming to scrutinize intermolecular organization in aqueous mixtures of choline lysinate, [Cho][Lys], ionic liquid (IL), the dependence of the H-1 NMR chemical shifts and diffusion coefficients on the...
Functionalization tuning of the nonlinear optical response of perylene diimide derivativatives
The synthesis and characterization of perylene diimide (PDI) derivatives functionalized by electron donating groups at their bay and imide positions have been reported. Five different PDI derivatives...
Towards nature-inspired materials for adsorbing pesticides: a multi-stage computational approach
The design of new materials that can be effective for adsorbing pesticides constitutes an important contribution for water remediation. Amino acids are the building blocks of proteins that bind pestic...
Combined experimental and computational study of the photoabsorption of the monodoped and nondoped nanoclusters Au24Pt(SR)18, Ag24Pt(SR)18, and Ag25(SR)18
Assessing the accuracy of first-principles computational approaches is instrumental to predict electronic excitations in metal nanoclusters with quantitative confidence. Here we describe a validation...
On the 12C2H2 near-infrared spectrum: absolute transition frequencies and an improved spectroscopic network at the kHz accuracy level
Lamb dips of twenty lines in the P, Q, and R branches of the nu_1 + nu_3 + nu_4^1 vibrational band of 12C2H2, in the spectral window of 7125–7230 cm-1, have been measured using an upgraded comb-calibr...
Computational Protocol for the Identification of Candidates for Radioastronomical Detection and Its Application to the C3H3NO Family of Isomers
The C3H3NO family of isomers is relevant in astrochemistry, even though its members are still elusive in the interstellar medium. To identify the best candidate for astronomical detection within this...
Photoswitchable Molecular Units with Tunable Nonlinear Optical Activity: A Theoretical Investigation
The first-, second-, and third-order molecular nonlinear optical properties, including twophoton absorption of a series of derivatives, involving two dithienylethene (DTE) groups connected by several...
Relaxation dynamics of 3He and 4He clusters and droplets studied using near infrared and visible fluorescence excitation spectroscopy
Title: 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; Thomas Möller DOI: 10.1039/D2CP04594J Date: 2022-12-14 Working Group: HAEFTEN, KLAUS, VON Grant Period: GP1 ...
Hybrid QM:QM method for chemically accurate adsorption thermodynamics and isotherms
Title: Hybrid QM:QM method for chemically accurate adsorption thermodynamics and isotherms Authors: Kaido Sillar DOI: 10.1016/B978-0-443-26596-9.00007-7 Date: 2026-03-01 Working Group: WG2 Grant Period: GP4 Grant Period Goal (number): GAPG-4 Covered deliverables from the MoU (number): 2.1.1 Countries involved: Estonia Number of ...
In-silico optimization of CO2 adsorption on graphene nanoribbons via heteroatom edge-doping under competitive H2O conditions
Doped graphene nanoribbons (DGNRs), obtained from partial reduction of doped graphene oxide nanoribbons, exhibit tunable electronic properties that make them promising for CO2 capture. Using first-pri...
Cover Feature: Role of Anharmonicity and Bimetallic Intermixing in the IR and Raman Spectra of Cun and PdnCu6-n (n < 7) clusters. Ab Initio Benchmarking of DFT (Small Struct. 5/2026)
Graphical Abstract. Ab Initio Benchmarking. State-of-the-art ab initio benchmarks for Cu and Pd-Cu clusters (up to six atoms) provide reliable harmonic wavenumbers and assess DFT accuracy for IR/Raman...
Role of Anharmonicity and Bimetallic Intermixing in the IR and Raman Spectra of Cun and PdnCu6−n Clusters (n<7 n < 7). Ab Initio Benchmarking of DFT
Accurate prediction of vibrational spectra of subnanometric transition-metal clusters is essential for their experimental identification and for understanding structure–property relationships relevant...
Additive Lattice Response From Doping and Oxygen Vacancies in Perovskite Oxides: Connecting Experiment and Theory Beyond Dilute‐Limit Models
Title: Additive Lattice Response From Doping and Oxygen Vacancies in Perovskite Oxides: Connecting Experiment and Theory Beyond Dilute‐Limit Models Authors: Kaido Sillar; Sara Paydar; Jaan Aruväli; Gunnar Nurk DOI: 10.1002/sstr.202500883 Date: 2026-04-08 Working Group: WG3 Grant Period: GP4 Grant Period Goal ...
Atomistic Model for Water Adsorption in Mg-MOF-74: Quantum Chemical Prediction of Structures and Isotherms
Title: Atomistic Model for Water Adsorption in Mg-MOF-74: Quantum Chemical Prediction of Structures and Isotherms Authors: Nicole Mancini; Fabian Berger; Marcin Rybicki; Kaido Sillar; Joachim Sauer DOI: 10.1021/jacs.6c01686 Date: 2026-03-16 Working Group: WG2 Grant Period: GP4 Grant Period Goal (number): GAPG-4 ...
Electric Field Enhancements and Hot Spots in Amorphous Carbon Materials
Amorphous carbon (a-C) represents a broad and technologically relevant class of carbonaceous materials whose rich morphological diversity, characterized by nanoporosity and defective networks, endows...
Advanced Electron Microscopy of Clusters Grown Inside Superfluid Helium Droplets: Advances, Challenges, and Perspectives
Superfluid helium nanodroplets act as ultracold, nanoscale “cryostats” that enable the synthesis of exceptionally pure metallic, bimetallic, and hybrid nanoparticles with precise control over size and...
On the Cover: Fluxional Atomic Metal Clusters
Cover Feature: Fluxional Atomic Metal Clusters Small Structures: Volume 7, Issue 2 February 2026 Although built from heavy-metal atoms, in their Research Article (10.1002/sstr.202500478), María Pilar de Lara-Castells, Katarzyna M. Krupka, and Berta Fernándezit show that ultra-small silver clusters exhibit conical intersections that ...
Chemically Accurate Prediction of CO2 Adsorption Thermodynamics in Metal–Organic Framework CALF-20: Complementary Ab Initio Modeling and Grand Canonical Monte Carlo Simulations
Carbon dioxide adsorption thermodynamics in the metal–organic framework CALF-20, a hydrothermally stable candidate for carbon capture, are predicted using two complementary approaches. An analytical a...
Addressing phosphate removal issues during peritoneal dialysis using colloidally stable iron oxide nanoclusters coated with tannic acid
Removal of chronic excess phosphates in blood is critical for patients suffering from end-stage renal disease (ESRD). ESRD patients can be treated with peritoneal dialysis (PD), during which phosphate...
Assessing performance of atenolol removal from contaminated water using zero-valent iron impregnated apricot stone biochar
This study investigates the performance of zero-valent iron (ZVI) impregnated apricot stone-derived biochar (ZVI/ASB) for the removal of atenolol (ATL), a widely detected pharmaceutical pollutant, fro...
Linking Density and Nanoscale Crystallinity to Hydration in Nafion PEMFC Membranes: Insights From Experiment and Molecular Dynamics Simulations
Proton exchange membrane fuel cells (PEMFCs) powered by hydrogen are promising for a wide range of energy-conversion applications, with Nafion remaining the most widely used membrane material. Here, b...
Interaction of Carbon Dots with Nucleic Acids Is Driven by Their Surface Charge
Carbon dots (CDs) are nanoscale carbon materials with tunable optical properties, low toxicity, and modular functionalization, making them a promising material for biomedical applications. For safe an...
Martini 3 Building Blocks for Lipid Nanoparticle Design
Lipid nanoparticles (LNPs) represent a promising platform for advanced drug and gene delivery, yet optimizing these particles for specific cargos and cell targets poses a complex multifaceted challeng...
Electronic and Structural Effects of MgO(100) Support on CO Adsorption in Coinage Metal Hexamers
We present a comprehensive DFT investigation of CO adsorption on six-atom coinage metal clusters (Cu6, Ag6, Au6) and their bimetallic analogues (Ag3Cu3, Au3Cu3, Au3Ag3), both in the gas phase and supp...
Cluster–support and anharmonic effects in the infrared spectra of Cu5–coronene
Reliable computational protocols capable of predicting infrared (IR) spectra of atomically precise monodisperse metal clusters (AMCs), while explicitly accounting for anharmonic effects, are crucial f...
Unveiling Surfactant-Coated Iron Oxide Nanoparticle Specifications for Enhancing Phosphate Removal in Peritoneal Dialysis-Simulating Conditions
Title: Unveiling Surfactant-Coated Iron Oxide Nanoparticle Specifications for Enhancing Phosphate Removal in Peritoneal Dialysis-Simulating Conditions Authors: Théo Lucante | Philippe Choquet | Manon Kretz | Ariane Zaloszyc | Sylvie Bégin-Colin DOI: 10.1002/sstr.202500549 Date: 2025-11-12 Working Group: WG3 Grant Period: Grand Period ...
Synergy of Oxygen and Water in Ceria-Catalyzed Direct Conversion of Methane to Methanol under Continuous Flow
The direct conversion of methane to methanol (DCMM) under continuous flow and atmospheric pressure offers notable environmental benefits and industrial promise, but remains a long-standing challenge d...
Accurate Simulations of Water and Aqueous Solutions through Fine-Tuned Dispersion-Corrected Density Functional Theory and Machine-Learning Interatomic Potentials
Title: Accurate Simulations of Water and Aqueous Solutions through Fine-Tuned Dispersion-Corrected Density Functional Theory and Machine-Learning Interatomic Potentials Authors: 6. Ferretti, A.; Melani, G.; Benedetti, L.; Sorodoc, R.A.; Fortunelli, A.; Brancato, G. DOI: 10.1021/acs.jcim.5c02079 Date: 2025-11-12 Working Group: WG3 Grant Period: ...
Green Hydrogen Production via Water Splitting Using SrFe0.9Mo0.1O3−δ Perovskite as a Catalyst
Evidence of hydrogen production from water splitting using a nonstoichiometric cubic perovskite, SrFeMoOδ (SFMO), as a catalyst under moderate operating condition is presented. It is demonstrated that...
AQuaRef: machine learning accelerated quantum refinement of protein structures.
Cryo-EM and X-ray crystallography provide crucial experimental data for obtaining atomic-detail models of biomacromolecules. Refining these models relies on library-based stereochemical data, which, i...
Spatial Conformation of Ionizable Lipids Regulates Endosomal Membrane Disruption
The delivery efficiency of biologics via lipid nanoparticles (LNPs) is critically dependent on the incorporation of ionizable lipids. The subtle structural changes to these lipids led to dramatic vari...
Towards accurate modelling of 1H NMR spectra of ionic liquids: The case of [C4mim][BF4] and its aqueous mixtures.
Relative H-1 NMR spectra of neat [C4mim][BF4] and its aqueous mixtures have been computed with the near-quantitative accuracy for the first time, with root-mean square deviation of 0.2 ppm with respec...
Machine-Learning-Accelerated Conformal Sampling of Methanol Catalytic Conversion on Bimetallic Systems
We present an approach to accelerate the construction of reaction energy diagrams and mechanistic pathways of novel bimetallic catalytic systems by exploiting information on a known case, and we test...
Extrapolation Techniques in Database Construction for Machine-Learning Potentials Achieving Sub-Chemical Accuracy in Sampling Conformal Funnels in Catalytic Processes
We present a computational workflow, the conformal sampling of catalytic processes enhanced with extrapolation techniques (CSCP-X), for constructing machine-learning interatomic potentials (MLIPs) to...
In search of structure’ links across length scales: crossover among structural motifs, energetics and magic systems in subnanometer transition metals clusters
Clusters of transition metal (TM) elements are becoming increasingly important in our daily lives for a wide ensemble of applications in catalysis and bio-fields, for health, energy and environmental...
Self-Assembly of Diamondoid Clusters in Helium Nanodroplets Driven by Noncovalent Interactions
This focused review deals with the self-organization of diamondoid supramolecular complexes that are held together by intermolecular interactions. The cluster formation of diamondoid molecules in the...
Reliable Modeling of Anharmonic Spectra Line-Shapes from VPT2 and Hybrid QM Models: IR Spectrum of Uracil as a Test Case
Hybrid methods combining different levels of electronic structure quantum mechanical computations with vibrational perturbation theory have been increasingly used in anharmonic simulations of vibratio...
Thermomechanical properties of confined magnetic nanoparticles in electrospun polyacrylonitrile nanofiber matrix exposed to a magnetic environment: structure
Title: Thermomechanical properties of confined magnetic nanoparticles in electrospun polyacrylonitrile nanofiber matrix exposed to a magnetic environment: structure morphology Authors: Baran Sarac, Viktor Soprunyuk, Gordon Herwig, Selin Gümrükçü, Ekrem Kaplan, Eray Yüce, Wilfried Schranz, Jürgen Eckert, Luciano F. Boesel and A. ...
Elucidating the Structures of Substituted Adamantyl Esters and Ethers Using Rotational Spectroscopy and Computations
Title: Elucidating the Structures of Substituted Adamantyl Esters and Ethers Using Rotational Spectroscopy and Computations Authors: Nataša Buric, Donatella Loru, Jasna Alic, Marina Šekutor, Melanie Schnell, and Pablo Pinacho DOI: /10.1002/cphc.202500035 Date: Worhttp:// Grant Period: 2 Grant Period Goal (number): GAPG-6 ...
Enhanced Electromagnetic Wave Absorption in Mapbi3 Hybrid Perovskite Through a Defect-Tunable Green Synthesis
Title: Enhanced Electromagnetic Wave Absorption in Mapbi3 Hybrid Perovskite Through a Defect-Tunable Green Synthesis Authors: Yihui Cai, Dominique Begin, Christophe Lefevre, Charles Sidhoum, Erik Elkaim, Pascal Boulet, Pierre Desgardin, Marie-France Barthe, Ricardo Helm, Werner Egger, Maik Butterling, Andreas Wagner, Vasiliki Papaefthimiou, ...
Analytical Derivatives of Symmetry-Adapted Perturbation Theory Corrections for Interaction-Induced Properties
A new approach that allows for the calculation of interaction-induced properties exclusively from the properties of monomers is presented. The method is derived in the spirit of the symmetry-adapted p...
On the mechanism behind the enhanced solubility of glibenclamide in aqueous ionic liquid solution
Title: On the mechanism behind the enhanced solubility of glibenclamide in aqueous ionic liquid solution Authors: Žyginta Murnikova, Vytautas Klimavicius, Francesca Mocci, Aatto Laaksonen, Kęstutis Aidas DOI: https://doi.org/10.1016/j.molliq.2025.127153 Date: 02/14/2025 Grant Period: Grant Period 3 Grant Period Goal (number): GAPG-4 Covered ...
All-Atom Molecular Dynamics Simulations of Grafted Poly(N
Title: All-Atom Molecular Dynamics Simulations of Grafted Poly(N-dimethylaminoethyl methacrylate) Brushes Authors: Simon Tippner, David Hernández-Castillo, Felix H. Schacher, Leticia González DOI: https://pubs.acs.org/doi/10.1021/acs.jpcb.4c07928 Date: Worhttp:// Grant Period: WG2 Grant Period Goal (number): 3 Covered deliverables from the MoU (number): 4 Countries involved: ...
Interatomic Coulombic decay in lithium-doped large helium nanodroplets induced by photoelectron impact excitation
Title: Interatomic Coulombic decay in lithium-doped large helium nanodroplets induced by photoelectron impact excitation Authors: L Ben Ltaief, K Sishodia, J D Asmussen, A R Abid, S R Krishnan, H B Pedersen, N Sisourat and M Mudrich DOI: 10.1088/1361-6633/ada9c6 Date: 02/07/2025 ...
MARVEL Analysis of Measured High-Resolution Spectra of 12C16O
The Measured Active Rotational–Vibrational Energy Levels (MARVEL) algorithm is used to determine accurate empirical rotational–vibrational energy levels for the ground electronic state of the diatomic...
Mechanistic Investigation of Methanol Aqueous-Phase Reforming via Water Dissociation over Pt and Pt–Mn Catalysts: A Density Functional Theory Insight
Catalytic conversion of oxygenated hydrocarbons via aqueous-phase reforming (APR) is a promising catalytic platform for hydrogen production and water remediation. Herein, we apply periodic density fun...
Characterization of the binding of the globular domains of the complement component C1q to phosphatidylserine
C1q, the key component of the classical pathway of the Complement system, is known for its vast functional activity including clearance of apoptotic cells. The binding of C1q to apoptotic blebs occurs...
H2-roaming dynamics in the formation of H+3 following two photon double ionization of ethanol and aminoethanol
Title: H2-roaming dynamics in the formation of H+3 following two photon double ionization of ethanol and aminoethanol Authors: Aaron Ngai, Sebastian Hartweg, Jakob D. Asmussen, Björn Bastian, Matteo Bonanomi, Carlo Callegari, Miltcho Danailov, Michele di Fraia, Raimund Feifel, Sarang Dev Ganeshamandiram, ...
Functionalization of zeolite-encapsulated Cu5 clusters as visible-light photoactive subnanomaterials
Title: Functionalization of zeolite-encapsulated Cu5 clusters as visible-light photoactive subnanomaterials Authors: Katarzyna M. Krupka, Lenard L. Carroll and María Pilar de Lara-Castells DOI: https://doi.org/10.1039/D4RA08633C Date: 22/01/2025 Working Group: WG1, WG3 Grant Period: 2 Grant Period Goal (number): GAPG-3, GAPG-5 Covered ...
Quantum-Chemical Investigations on the Structure and Stability of Mixed Trimers Containing HC3N in Combination with H2C2 and/or HCN Analyzed by QTAIM, NBO and SAPT Methods
The present work deals with the computational study of HC3N··HCN··H2C2-, (HC3N)2··H2C2-, and HC3N··(H2C2)2-mixed trimers. The different equilibrium structures of the different low-lying minima on the...
Unraveling the Role of Water in Isothermal Methanol Partial Oxidation to Methyl Formate on Gold: A Combined Experimental and Computational Study
Title: Unraveling the Role of Water in Isothermal Methanol Partial Oxidation to Methyl Formate on Gold: A Combined Experimental and Computational Study Authors: S. Eltayeb, L. L. Carroll, J. M. Correa-Hoyos, C. D. Feldt, B. Switon, W. Riedel, L. V. Moskaleva, ...
Experimental and theoretical investigation of hydrogen bonded complexes between glycolic acid and water
Title: Experimental and theoretical investigation of hydrogen bonded complexes between glycolic acid and water Authors: Krupa Justyna, Kosendiak Iwona, Wierzejewska Maria, Lundell Jan DOI: https://doi.org/10.1016/j.saa.2024.125081 Date: 01/15/2025 Grant Period: 3 Grant Period Goal (number): 3 Covered deliverables from the MoU (number): ...
A comprehensive study of cytosine-ZnO interactions: Theoretical and Experimental Insights
This paper presents a comprehensive investigation of the adsorption of cytosine, a DNA base, on ZnO model clusters, specifically Zn2O2, Zn3O3, Zn4O4, Zn6O6, Zn8O8 ring (R) and cubic rocksalt. A densit...
Rotational Excitation Cross Sections for Chloronium Based on a New 5D Interaction Potential with Molecular Hydrogen
Title: Rotational Excitation Cross Sections for Chloronium Based on a New 5D Interaction Potential with Molecular Hydrogen Authors: Sándor Demes, Dariusz Kędziera, Alexandre Faure, François Lique DOI: 10.1021/acs.jpca.4c07467 Date: 12/30/2024 Grant Period: 2 Grant Period Goal (number): GAPG-3, GAPG-7 Covered deliverables ...
Adsorption of molecular hydrogen on extended graphene prototypes decorated with sodium: a quantum-mechanical study
Title: Adsorption of molecular hydrogen on extended graphene prototypes decorated with sodium: a quantum-mechanical study Authors: E. García-Arroyo, Massimiliano Bartolomei, Marta I. Hernández, Tomás González-Lezana, Massimo Mella, José Campos-Martínez DOI: 10.1088/1402-4896/ad9e4b Date: 12/26/2024 Worhttp:// Grant Period: 3rd Grant Period Grant Period ...
MARVEL Analysis of High-Resolution Rovibrational Spectra of 16O13C18O
Title: MARVEL Analysis of High-Resolution Rovibrational Spectra of 16O13C18O Authors: A. A. A. Azzam, J. Tennyson, S. N. Yurchenko, T. Furtenbacher, and A. G. Császár DOI: https://doi.org/10.1002/jcc.27541 Date: 10/18/2024 Worhttp:// Grant Period: 3 Grant Period Goal (number): 7 Covered deliverables from ...
Deep Eutectic Solvents Meet Non-Aqueous Cosolvents: A Modeling and Simulation Perspective─A Tutorial Review
Deep eutectic solvents (DESs) have recently gained attention due to their tailorable properties and versatile applications in several fields, including green chemistry, pharmaceuticals, and energy sto...
Borophene nanoclusters: Energetics and structures from analytical potentials
Boron shows a variety of properties, determining a chemistry rich and complementary to that of carbon, the neighbor atom in the Periodic Table. In this work, we investigated the strength and nature of...
Cover Feature: Support effects on conical intersections of Jahn–Teller fluxional metal clusters on the sub-nanoscale
Title: Cover Feature: Support effects on conical intersections of Jahn–Teller fluxional metal clusters on the sub-nanoscale Authors: Katarzyna M. Krupka and María Pilar de Lara-Castells DOI: https://doi.org/10.1039/D4CP03271C Date: 09/10/2024 Working Group: WG1, WG2, WG3, WG4, WG5 ...
Interatomic and intermolecular decay processes in quantum fluid clusters
In this comprehensive review, we explore interatomic and intermolecular correlated electronic decay phenomena observed in superfluid helium nanodroplets subjected to extreme ultraviolet radiation. Hel...
A practical post-Hartree-Fock approach describing open-shell metal cluster-support interactions. Application to Cu3 adsorption on benzene/coronene
Title: A practical post-Hartree-Fock approach describing open-shell metal cluster-support interactions. Application to Cu3 adsorption on benzene/coronene Authors: Katarzyna M. Krupka, Agnieszka Krzemińska, María Pilar de Lara-Castells DOI: https://doi.org/10.1039/D4RA05401F Date: 02/10/2024 Working Group: WG1, ...
Cover Feature: An Ab Initio Journey toward the Molecular-Level Understanding and Predictability of Subnanometric Metal Clusters
Title: Cover Feature: An Ab Initio Journey toward the Molecular-Level Understanding and Predictability of Subnanometric Metal Clusters Authors: María Pilar de Lara-Castells DOI: https://doi.org/10.1002/sstr.202470048 Date: 07/10/2024 Working Group: WG1, WG2, WG3, WG4, WG5 Grant Period: GP2 Grant Period Goal (number): 1-6,8-9 Deliverables: 1,2,3,4 ...
Role of dark states and Stokes shift simulations for tetraphenylpyrazine compared to other donor-acceptor photosensitizers
Title: Role of dark states and Stokes shift simulations for tetraphenylpyrazine compared to other donor-acceptor photosensitizers Authors: Javier Hernández-Rodríguez, Alberto Martín Santa Daria, Marina Soledad Alquegui, Lola González-Sánchez, Sandra Gómez DOI: https://doi.org/10.1002/cphc.202400563 Date: 01/08/2024 Working Group: WG2 ...
Raman optical activity study of deuterated sugars: deuterium labelling as a tool for structural analysis
Title: Raman optical activity study of deuterated sugars: deuterium labelling as a tool for structural analysis Authors: Tohru Taniguchi, Davidson Obinna Agbo, Qin Yang , Josef Kapitán , Tao Wu , Shuki ...
Absolute control over the quantum yield of a photodissociation reaction mediated by nonadiabatic couplings
Title: Absolute control over the quantum yield of a photodissociation reaction mediated by nonadiabatic couplings Authors: Ignacio R. Sola, Alberto García-Vela DOI: https://doi.org/10.1039/d4sc03235g Date: 17/09/2024 Working Group: WG5 Grant Period: 2022-2026 Grant ...
Electrostatic Preorganization in Three Distinct Heterogeneous Proteasome β-Subunits
Title: Electrostatic Preorganization in Three Distinct Heterogeneous Proteasome β-Subunits Authors: Silvia Ferrer, Vicent Moliner, Katarzyna Świderek DOI: https://doi.org/10.1021/acscatal.4c04964 Date: October 2, 2024 Worhttp:// Grant Period: Grant Period Goal (number): Covered deliverables from the MoU (number): Countries involved: Number of female/young/ITC coauthors: ...
Anisole–Water and Anisole–Ammonia Complexes in Ground and Excited (S1) States: A Multiconfigurational Symmetry-Adapted Perturbation Theory (SAPT) Study
Title: Anisole–Water and Anisole–Ammonia Complexes in Ground and Excited (S1) States: A Multiconfigurational Symmetry-Adapted Perturbation Theory (SAPT) Study Authors: Agnieszka Krzemińska, Małgorzata Biczysko, Katarzyna Pernal, Michał Hapka DOI: https://doi.org/10.1021/acs.jpca.4c04928 Date: 01/10/2024 Working ...
MARVEL Analysis of High-Resolution Rovibrational Spectra of 18O12C18O, 17O12C18O, and 18O13C18O Isotopologues of Carbon Dioxide
For three rare isotopologues of carbon dioxide, 18O12C18O (828, according to a well-established shorthand notation), 17O12C18O (728), and 18O13C18O (838), 3923, 4318, and 1058 empirical rovibrational...
Optimization of Non-Polarizable and Polarizable Force Fields and Their Application to Model Compounds
Title: Optimization of Non-Polarizable and Polarizable Force Fields and Their Application to Model Compounds Authors: Sonja Grubišić , Ivana Đorđević , Dragan M. Popović DOI: https://doi.org/10.1016/B978-0-12-821978-2.00117-3 Date: 20/01/2024 Working Group: WG2 Grant ...
The W2024 Database of the Water Isotopologue H216O
Title: The W2024 Database of the Water Isotopologue H216O Authors: T. Furtenbacher, R. Tóbiás, J. Tennyson, R. R. Gamache, and A. G. Császár DOI: https://doi.org/10.1038/s41597-024-03847-3 Date: 09/28/2024 Worhttp:// Grant Period: 2nd Grant Period Goal (number): 7 Covered deliverables from the MoU ...
CO2 and NO2 formation on amorphous solid water
Title: CO2 and NO2 formation on amorphous solid water Authors: Meenu Upadhyay, Markus Meuwly DOI: https://doi.org/10.1051/0004-6361/202450091 Date: 30/08/2024 Working Group: WG5 Grant Period: 1. 10. 2023 - 30. 9. 2024 Grant Period Goal (number): 1 Covered deliverables from the MoU (number): Astrochemistry Countries involved: CH ...
One- and two-photon brightness of proteins interacting with gold. A closer look at gold–insulin conjugates
Title: One- and two-photon brightness of proteins interacting with gold. A closer look at gold–insulin conjugates Authors: Dipankar Bain, Hao Yuan, Anna Pniakowska, Agata Hajda, Charlène Bouanchaud, Fabien Chirot, Clothilde Comby-Zerbino, Virginie Gueguen-Chaignon, Vlasta Bonačić-Koutecký, ...
First close-coupling study of the excitation of a large cyclic molecule: collision of c-C5H6 with He
Title: First close-coupling study of the excitation of a large cyclic molecule: collision of c-C5H6 with He Authors: Sándor Demes, Cheikh T. Bop, Malek Ben Khalifa, François Lique DOI: https://doi.org/10.1039/D4CP01380H Date: 27/05/2024 Working Group: WG1, WG5 Grant Period: 01/11/2023 ...
Simulating high-pressure surface reactions with molecular beams
Title: Simulating high-pressure surface reactions with molecular beams Authors: Amjad Al Taleb, Frederik Schiller, Denis V. Vyalikh, José María Pérez, Sabine V. Auras, Daniel Farías, and J. Enrique Ortega DOI: https://doi.org/10.1039/D3CP05071H Date: 04/12/2023 Working Group: WG3 Grant Period: ...
Rotational spectra and semi-experimental structures of furonitrile and its water cluster
Title: Rotational spectra and semi-experimental structures of furonitrile and its water cluster Authors: Mattia Melosso, Silvia Alessandrini, Lorenzo Spada, Alessio Melli, Xiujuan Wang, Yang Zheng, Chunguo Duan, Jiayi Li, Weiping Du, Qian Gou, Luca Bizzocchi, Luca ...
Reactive collisions between electrons and BeH+ above dissociation threshold
Title: Reactive collisions between electrons and BeH+ above dissociation threshold Authors: Emerance Djuissi, Jeoffrey Boffelli, Riyad Hassaine, Nicolina Pop, Vincenzo Laporta, Kalyan Chakrabarti, Mehdi Ayouz, Arnaud Bultel, fJa´nos Zsolt Mezei , Ioan F. Schneider DOI: https://doi.org/10.1039/d4cp01736f ...
Towards the generation of potential energy surfaces of weakly bound medium sized molecular systems: The case of benzonitrile – He complex
Title: Towards the generation of potential energy surfaces of weakly bound medium sized molecular systems: The case of benzonitrile – He complex Authors: E. Derbali, Y. Ajili, B. Mehnen, P. Żuchowski, D. Kędziera, M. M. Al-Mogren, ...
Toward the identification of cyano-astroCOMs via vibrational features: benzonitrile as a test case
Title: Toward the identification of cyano-astroCOMs via vibrational features: benzonitrile as a test case Authors: Yanting Xu, Malgorzata Biczysko DOI: https://doi.org/10.3389/fchem.2024.1439194 Date: 03/09/2024 Working Group: WG5 Grant Period: 2 Grant Period Goal (number): GAPG-7 Covered deliverables ...
The role of Na decoration on the hydrogen adsorption on coronene: A combined experimental and computational study
Title: The role of Na decoration on the hydrogen adsorption on coronene: A combined experimental and computational study Authors: Esther García-Arroyo, Anna Maria Reider, Siegfried Kollotzek, Florian Foitzik , José Campos-Martínez, Massimiliano Bartolomei , Fernando Pirani, Marta ...
Machine-Learning-Accelerated DFT Conformal Sampling of Catalytic Processes
Title: Machine-Learning-Accelerated DFT Conformal Sampling of Catalytic Processes Authors: Thantip Roongcharoen, Giorgio Conter, Luca Sementa, Giacomo Melani, Alessandro Fortunelli DOI: https://doi.org/10.1021/acs.jctc.4c00643 Date: 31/08/2024 Working Group: WG3 Grant Period: 2 Grant Period Goal ...
Functionalized Amorphous Carbon Materials via Reactive Molecular Dynamics Simulations
Title: Functionalized Amorphous Carbon Materials via Reactive Molecular Dynamics Simulations Authors: Giorgio Conter, Susanna Monti, Giovanni Barcaro, William A. Goddard III, Alessandro Fortunelli DOI: https://doi.org/10.1021/acsami.4c06527 Date: 29/08/2024 Working Group: WG3 Grant Period: ...
Selective Oxidation of Methanol to Methyl Formate on Gold: The Role of Low-Coordinated Sites Revealed by Isothermal Pulsed Molecular Beam Experiments and AIMD Simulations
Title: Selective Oxidation of Methanol to Methyl Formate on Gold: The Role of Low-Coordinated Sites Revealed by Isothermal Pulsed Molecular Beam Experiments and AIMD Simulations Authors: Salma Eltayeb, Lenard L Carroll, Lukas Dippel, Mersad Mostaghimi, Wiebke ...
Rotational excitation and de-excitation of the interstellar propargyl (H2CCCH+) cation by collisions with helium atoms
Title: Rotational excitation and de-excitation of the interstellar propargyl (H2CCCH+) cation by collisions with helium atoms Authors: B. Mehnen, H. Hendaui, P. S. Zuchowski DOI: https://doi.org/10.1093/mnras/stae1824 Date: 09/08/2024 Working Group: WG1, WG5 Grant Period: 2 Grant Period Goal (number): GAPG-7 Covered ...
Millimeter to THz Spectroscopy of HC18O+ and HC17O+: Accurate Rest Frequencies for Astrophysical Studies
Title: Millimeter to THz Spectroscopy of HC18O+ and HC17O+: Accurate Rest Frequencies for Astrophysical Studies Authors: Luca Bizzocchi, Francesca Tonolo, Barbara M. Giuliano, Paola Caselli, Mattia Melosso, Luca Dore, Silvia Alessandrini, Cristina Puzzarini, Andrea Pietropolli ...
MARVEL Analysis of High-Resolution Rovibrational Spectra of 16O12C18O
Title: MARVEL Analysis of High-Resolution Rovibrational Spectra of 16O12C18O Authors: D. Alatoom, M. T. I. Ibrahim, T. Furtenbacher, A. G. Császár, M. Alghizzawi, S. N. Yurchenko, A. A. A. Azzam, and J. Tennyson DOI: 10.1002/jcc.27453 Date: Worhttp:// Grant Period: Grant Period ...
The Semiexperimental Approach at Work: Equilibrium Structure of Radical Species
Title:The Semiexperimental Approach at Work: Equilibrium Structure of Radical Species Authors: Silvia Alessandrini, Mattia Melosso, Luca Bizzocchi, Vincenzo Barone, Cristina Puzzarini DOI: https://doi.org/10.1021/acs.jpca.4c01758 Date: 03/06/2024 Working Group: WG5 Grant Period: 2 Grant Period Goal (number): ...
Investigating the stability of aromatic carboxylic acids in hydrated magnesium sulfate under UV irradiation to assist detection of organics on Mars
The Scanning Habitable Environments with Raman and Luminescence for Organics and Chemicals (SHERLOC) instrument onboard the Mars 2020 Perseverance rover detected so far some of the most intense fluore...
Non-adiabatic electronic relaxation of tetracene from its brightest singlet excited state
Title: Non-adiabatic electronic relaxation of tetracene from its brightest singlet excited state Authors: A Scognamiglio, KS Thalmann, S Hartweg, N Rendler, L Bruder, PB Coto, M Thoss, F Stienkemeier DOI: https://doi.org/10.1063/5.0214006 Date: 08/07/2024 Working Group: WG4 Grant Period: 2 Grant Period ...
Carbamic acid and its dimer: A computational study
Title: Carbamic acid and its dimer: A computational study Authors: Cristina Puzzarini, Silvia Alessandrini DOI: https://doi.org/10.1002/jcc.27442 Date: 17/05/2024 Working Group: WG5 Grant Period: 2 Grant Period Goal (number): GAPG-1, GAGP-7 Covered deliverables from the MoU ...
Embedded oxide clusters stabilize sub-2 nm Pt nanoparticles for highly durable fuel cells
Title: Embedded oxide clusters stabilize sub-2 nm Pt nanoparticles for highly durable fuel cells Authors: Bosi Peng, Zeyan Liu, Luca Sementa, Qingying Jia, Qiang Sun, Carlo U. Segre, Ershuai Liu, Mingjie Xu, Yu-Han (Joseph) ...
An ab initio journey towards the molecular-level understanding and predictability of subnanometric metal clusters
Title: An ab initio journey towards the molecular-level understanding and predictability of subnanometric metal clusters Authors: María Pilar de Lara-Castells DOI: https://doi.org/10.1002/sstr.202400147 Date: 06/30/2024 Working Group: WG1-WG3 Grant Period: 2nd GP 2023-2024 Grant Period Goal (number): 1-6,8-9 Deliverables: 1,2,3,4 Countries ...
Enhancing Efficiency of Dye Sensitized Solar Cells by Coinage Metal Doping of Cyanidin-Silver Trimer Hybrids at TiO2 Support Based on Theoretical Study
Identification of a natural-based sensitizer with optimal stability and efficiency for dye-sensitized solar cell (DSSC) application remains a challenging task. Previously, we proposed a new class of s...
A high-level ab initio study of the photodissociation of acetaldehyde
Title: A high-level ab initio study of the photodissociation of acetaldehyde Authors: A. Jaddi, K. Marakchi, A. Zanchet, and A. García-Vela DOI: https://doi.org/10.1063/5.0207362 Date: 14/06/2024 Working Group: WG5 Grant Period: 2022-2026 Grant Period Goal (number): GAPG-6 Covered deliverables from the MoU ...
Tracing Prebiotic Molecules: Rotational Spectroscopy of Deuterated Glycolaldehyde and (Z)‑1,2-Ethenediol
Title: Tracing Prebiotic Molecules: Rotational Spectroscopy of Deuterated Glycolaldehyde and (Z)‑1,2-Ethenediol Authors: Michela Nonne, Mattia Melosso, Francesca Tonolo, Luca Bizzocchi, Silvia Alessandrini, Jean-Claude Guillemin, Luca Dore, Cristina Puzzarini DOI: https://doi.org/10.1021/acs.jpca.4c02533 Date: 23/05/2024 Working Group: WG5 ...
Adsorption and Visualization of Solvated Na/Br Carbenoids on Ag(111)
Title: Adsorption and Visualization of Solvated Na/Br Carbenoids on Ag(111) Authors: Barbara Pieczyrak, Abhijit Bera, Katharina Dilchert, Viktoria H. Gessner, Grażyna Antczak, Leszek Jurczyszyn, and Karina Morgenstern DOI: https://doi.org/10.1021/acs.jpcc.4c01456 Date: 05/06/2024 Working Group: 5 Grant Period: 1 Countries involved: Poland, ...
Observation of Interatomic Coulombic Decay Induced by Double Excitation of Helium in Nanodroplets
Title: Observation of Interatomic Coulombic Decay Induced by Double Excitation of Helium in Nanodroplets Authors: B. Bastian, J. D. Asmussen, L. Ben Ltaief, H. B. Pedersen, K. Sishodia, S. De, S. R. Krishnan, C. Medina, N. Pal, R. Richter, N. Sisourat, and M. Mudrich ...
Isomeric forms of 1,4-dioxane in a microsolvation environment
Title: Isomeric forms of 1,4-dioxane in a microsolvation environment Authors: Fatime Mine Balcı, Nevin Uras-Aytemiz DOI: https://doi.org/10.1016/j.comptc.2024.114587 Date: 04/04/2024 Working Group: WG2, WG5 Grant Period: 2 Grant Period Goal (number): GAPG-7 Covered deliverables from the MoU ...
Undecanoic Acid and L-Phenylalanine in Vermiculite: Detection, Characterization, and UV Degradation Studies for Biosignature Identification on Mars
Title: Undecanoic Acid and L-Phenylalanine in Vermiculite: Detection, Characterization, and UV Degradation Studies for Biosignature Identification on Mars Authors: Ophélie McIntosh, Cristina García-Florentino, Teresa Fornaro, Domenica Marabello, Andrew Alberini, Sandra Siljeström, Malgorzata Biczysko, Cyril Szopa, John Brucato DOI: https://doi.org/10.1089/ast.2023.0088 Date: 05/17/2024 ...
Probing structural and dynamic properties of MAPbCl3 hybrid perovskite using Mn2+ EPR
Title: Probing structural and dynamic properties of MAPbCl3 hybrid perovskite using Mn2+ EPR Authors: Gediminas Usevičius, Justinas Turčak, Yuxuan Zhang, Andrea Eggeling, Žyginta Einorytė, Michael Allan Hope, Šarūnas Svirskas, Daniel Klose, Vidmantas Kalendra, Kęstutis Aidas, Gunnar Jeschke, Jūras Banys, and Mantas ...
Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels
Title: Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels Authors: Giorgio Conter, Kailu Xiao, Xianqian Wu, William A. Goddard, III and Alessandro Fortunelli DOI: https://doi.org/10.1039/D3NR04067D Date: 11/28/2023 Working Group: WG3 Grant Period: 2nd GP 2023-2024 Grant ...
Partial Oxidation of Methanol on Gold: How Selectivity Is Steered by Low-Coordinated Sites
Title: Partial Oxidation of Methanol on Gold: How Selectivity Is Steered by Low-Coordinated Sites Authors: Salma Eltayeb, Lenard L. Carroll, Lukas Dippel, Mersad Mostaghimi, Wiebke Riedel, Lyudmila V. Moskaleva, and Thomas Risse DOI: https://doi.org/10.1021/acscatal.3c04578 Date: 05/23/2024 Working Group: WG3 Grant Period: ...
Solvent Controlled Generation of Spin Active Polarons in Two-Dimensional Material under UV Light Irradiation
Title: Solvent Controlled Generation of Spin Active Polarons in Two-Dimensional Material under UV Light Irradiation Authors: G. Zoppellaro, M. Medved, Vitezslav Hruby, Radek Zboril, Michal, Otyepka, Petr Lazar DOI: https://doi.org/10.1021/jacs.3c13296 Date: 14/07/2024 Working Group: WG3 Grant ...
Stability of C59 Knockout Fragments from Femtoseconds to Infinity
Title: Stability of C59 Knockout Fragments from Femtoseconds to Infinity Authors: Michael Gatchell, Naemi Florin, Suvasthika Indrajith, José Eduardo Navarro Navarrete, Paul Martini, MingChao Ji, Peter Reinhed, Stefan Rosén, Ansgar Simonsson, Henrik Cederquist, Henning T. Schmidt, and Henning Zettergren DOI: https://doi.org/10.3847/1538-4357/ad3930 ...
Impact of tannic acid on iron oxide nanoclusters synthesized by a polyol solvothermal method
Title: Impact of tannic acid on iron oxide nanoclusters synthesized by a polyol solvothermal method Authors: Joana Vaz-Ramos a,b, Th´eo Lucante a, Jean-Marc Greneche c, C´edric Leuvrey a, Vasiliki Papaefthymiou b, Spyridon Zafeiratos b, Anne Carton a, Dominique B´egin b, St´ephane ...
Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers
Title: Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers Authors: Ruiqin Xu, Zhongming Jiang, Qin Yang, Julien Bloino, Malgorzata Biczysko DOI: https://doi.org/10.1002/jcc.27377 Date: 02/04/2024 Working Group: ...
Time-resolved solvation of alkali ions in superfluid helium nanodroplets
Title: Time-resolved solvation of alkali ions in superfluid helium nanodroplets Authors: E. García-Alfonso, M. Barranco, N. Halberstadt, M. Pi DOI: https://doi.org/10.1063/5.0205951 Date: 23/04/2024 Working Group: WG4 Grant Period: 2 Grant Period Goal (number): ...
Empirical rovibrational energy levels for nitrous oxide
Title: Empirical rovibrational energy levels for nitrous oxide Authors: Jonathan Tennyson, Tibor Furtenbacher, Sergei N. Yurchenko, Attila G. Császár DOI: https://doi.org/10.1016/j.jqsrt.2024.108902 Date: 19/01/2024 Working Group: WG5 Grant Period: 2 Grant Period Goal (number): 5 Covered deliverables from ...
Dichroism of plasmonic chiral nanoalloys by rational design
Title: Dichroism of plasmonic chiral nanoalloys by rational design Authors: Pierpaolo D'Antoni, Daniele Toffoli, Giovanna Fronzoni, Mauro Stener, Luca Sementa, Alessandro Fortunelli DOI: https://doi.org/10.1002/jcc.27359 Date: 03/29/2024 Working Group: WG3 Grant Period: 2nd GP 2023-2024 Grant Period Goal (number): 3.1 Countries involved: ...
Cover Profile: Method of kinetic energy reconstruction from time-of-fl ight mass spectra
Title: Cover Profile: Method of kinetic energy reconstruction from time-of-flight mass spectra Authors: A. Ngai, K. Dulitz, S. Hartweg, J. C. Franz, M. Mudrich, F. Stienkemeier DOI: doi.org/10.1063/5.0201425 We present a method for the reconstruction of ion kinetic energy ...
Method of kinetic energy reconstruction from time-of-flight mass spectra
Title: Method of kinetic energy reconstruction from time-of-flight mass spectra Authors: A. Ngai, K. Dulitz, S. Hartweg, J. C. Franz, M. Mudrich, and F. Stienkemeier DOI: https://doi.org/10.1063/5.0201425 Date: 03/22/2024 Working Group: WG4 Grant Period: 2nd GP 2023-2024 Grant Period Goal (number): ...
Mechanistic insights into interactions between ionizable lipid nanodroplets and biomembranes
Title: Mechanistic insights into interactions between ionizable lipid nanodroplets and biomembranes Authors: Petra Cechova, Marketa Paloncyova, Martin Srejber, Michal Otyepka DOI: https://doi.org/10.1080/07391102.2024.2329307 Date: 15/03/2024 Working Group: WG2 Grant Period: 2 Grant Period Goal (number): 4 Covered deliverables from ...
Photofragmentation of cyclobutanone at 200 nm: TDDFT vs CASSCF electron diffraction
Title: Photofragmentation of cyclobutanone at 200 nm: TDDFT vs CASSCF electron diffraction Authors: Alberto Martín Santa Daría, Javier Hernández-Rodríguez, Lea M. Ibele, and Sandra Gómez DOI: https://doi.org/10.1063/5.0197895 Date: 03/15/2024 Working Group: WG2 Grant Period: 2nd GP 2023-2024 Grant Period Goal (number): GAPG-6/WG5, ...
Cover Profile: Highly Stable Self-Cleaning Paints Based on Waste-Valorized PNC-Doped TiO2 Nanoparticles
Title: Highly Stable Self-Cleaning Paints Based on Waste-Valorized PNC-Doped TiO2 Nanoparticles Authors: Qaisar Maqbool, Orlando Favoni, Thomas Wicht, Niusha Lasemi, Simona Sabbatini, Michael Stöger-Pollach, Maria Letizia Ruello, Francesca Tittarelli, and Günther Rupprechter DOI: 10.1021/acscatal.3c06203Date: 03/15/2024Working Group: GAPG-2/WG1Grant Period: GAPG-1: Communication StrategyGrant ...
Relevance of the P+O2 Reaction for PO Formation in Astrochemical Environments: Electronic Structure Calculations and Kinetic Simulations
Title: Relevance of the P+O2 Reaction for PO Formation in Astrochemical Environments: Electronic Structure Calculations and Kinetic Simulations Authors: Juan García de la Concepción, Carlo Cavallotti, Vincenzo Barone, Cristina Puzzarini, Izaskun Jiménez-Serra DOI: https://doi.org/10.3847/1538-4357/ad1ffa Date: ...
Spectroscopy of helium-tagged C60 anions
Title: Spectroscopy of helium-tagged C60 anions Authors: M. Kappe, P. Martini, A. Schiller, E. Gruber, F. Zappa, S. A. Krasnokutski, P. Scheier, M. Gatchell DOI: https://doi.org/10.1103/PhysRevResearch.6.L012045 Date: 01/03/2024 Working Group: WG4, WG5 Grant Period: 2nd GP 2023-2024 Grant Period Goal (number): GAPG-6, ...
Galectin-3 – A novel ligand of complement protein C1q
Title: Galectin-3 – A novel ligand of complement protein C1q Authors: Gabriela Radulova, Alexandra Kapogianni, Ginka Cholakova, Stoyan Iliev, Anela Ivanova, Vanya Bogoeva, Ivanka Tsacheva DOI: https://doi.org/10.1016/j.ijbiomac.2024.129930 Date: 02/05/2024 Working Group: WG2 Grant Period: 1st GP 2022-2023 Grant Period Goal (number): ...
Photodissociation of the CH2Br radical: A theoretical study
Title: Photodissociation of the CH2Br radical: A theoretical study Authors: F. Charfeddine, A. Zanchet, O. Yazidi, C. A. Cuevas, A. Saiz-Lopez, L. Bañares, A. García-Vela DOI: https://doi.org/10.1063/5.0187546 Date: 13/02/2024 Working Group: WG5 ...
Structure and Thermodynamics of Li+Arn Clusters beyond the Second Solvation Shell
Title: Structure and Thermodynamics of Li+Arn Clusters beyond the Second Solvation Shell Authors: J. M. C. Marques and F. V. Prudente DOI: https://doi.org/10.3390/sym16020229 Date: 02/14/2024 Working Group: WG3 Grant Period: 2nd GP 2023-2024 Grant Period Goal (number): GAPG-5 Countries involved: Portugal, ...
On the General Mechanism for the Gas-phase Reaction of Methanimine with a Radical Species in the Interstellar Medium: Some Failures and an Important Success
Title: On the General Mechanism for the Gas-phase Reaction of Methanimine with a Radical Species in the Interstellar Medium: Some Failures and an Important Success Authors: Hexu Ye, Silvia Alessandrini, Cristina Puzzarini DOI: https://doi.org/10.3847/1538-4357/ad11dd Date: 10/02/2024 Working Group: WG5 ...
Update on MAC End-Station at ELI Beamlines Facility
Title: Update on MAC End-Station at ELI Beamlines Facility Authors: E. Klimesová, A. Hult Roos, Z. Hoque, N. Smijesh, R. J. Squibb, H. Coudert-Alteirac, R. Feifel, J. Andreasson, M. Krikunova DOI: https://doi.org/10.12693/APhysPolA.145.118 Date: 23/05/2024 Working Group: WG1 Grant Period: GP2 Grant ...
Mixed Cluster Ions of Magnesium and C60
Title: Mixed Cluster Ions of Magnesium and C60 Authors: Anna Maria Reider, Jan Mayerhofer, Paul Martini, Paul Scheier, and Olga V. Lushchikova DOI: https://doi.org/10.1021/acs.jpca.3c06902 Date: 25/01/2024 Working Group: 4 Grant Period: 2 Grant Period Goal (number): 2, ...
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, ...
Peeking into the Femtosecond Hot-Carrier Dynamics Reveals Unexpected Mechanisms in Plasmonic Photocatalysis
Title: Peeking into the Femtosecond Hot-Carrier Dynamics Reveals Unexpected Mechanisms in Plasmonic Photocatalysis Authors: Giulia Dall’Osto , Margherita Marsili, Mirko Vanzan, Daniele Toffoli, Mauro Stener, Stefano Corni, and Emanuele Coccia DOI: https://doi.org/10.1021/jacs.3c12470 Date: 10/01/2024 Working Group: ...
MARVEL Analysis of High-Resolution Rovibrational Spectra of 13C16O2
Title: MARVEL Analysis of High-Resolution Rovibrational Spectra of 13C16O2 Authors: M. T. I. Ibrahim, D. Alatoom, T. Furtenbacher, A. G. Császár, S. N. Yurchenko, A. A. A. Azzam, J. Tennyson DOI: https://doi.org/10.1002/jcc.27266 Date: 15/05/2024 Working Group: WG5 Grant ...
Spectroscopically resolved resonant interatomic Coulombic decay in photoexcited large He nanodroplets
Title: Spectroscopically resolved resonant interatomic Coulombic decay in photoexcited large He nanodroplets Authors: L. Ben Ltaief , K. Sishodia, R. Richter, B. Bastian , J. D. Asmussen, S. Mandal, N. Pal, C. Medina, S. R. Krishnan, K. von Haeften, and M. ...
Isomerism of CH2SO: Accurate structural, energetic, and spectroscopic characterization
Title: Isomerism of CH2SO: Accurate structural, energetic, and spectroscopic characterization Authors: Cristina Puzzarini, Hexu Ye, Silvia Alessandrini DOI: https://doi.org/10.1002/jcc.27283 Date: 28/11/2023 Working Group: WG5 Grant Period: 2 Grant Period Goal (number): GAPG-1, GAGP-7 Covered deliverables ...
Linear-Structure Single-Atom Gold(I) Catalyst for Dehydrogenative Coupling of Organosilanes with Alcohols
Title: Linear-Structure Single-Atom Gold(I) Catalyst for Dehydrogenative Coupling of Organosilanes with Alcohols Authors: Ravishankar G. Kadam, Miroslav, Medved, Subodh Kumar, Dagmar Zaoralova, Giorgio Zoppellaro, Zdenek Bad'ura, Tiziano Montini, Aristides Bakandritsos, Emiliano Fonda, Ondrej Tomanec, Michal ...
Unusual Dynamics and Vibrational Fingerprints of van der Waals Dimers Formed by Linear Molecules and Rare-Gas Atoms
Title: Unusual Dynamics and Vibrational Fingerprints of van der Waals Dimers Formed by Linear Molecules and Rare-Gas Atoms Authors: I. Simkó, R. Tóbiás, A. G. Császár DOI: https://doi.org/10.1021/acs.jctc.3c00914 Date: 30/11/2023 Working Group: 5 Grant Period: 2 Grant Period ...
Temperature-Dependent Line-Broadening Effects in CO2 Caused by Ar
Title: Temperature-Dependent Line-Broadening Effects in CO2 Caused by Ar Authors: Jamel Salem, Roland Tóbiás, Attila G. Császár, Muneerah Mogren Al-Mogren, Nejm-Edine Jaidane, Majdi Hochlaf DOI: https://doi.org/10.1002/cphc.202300467 Date: 02/11/2023 Working Group: WG5 Grant Period: 2 Grant Period Goal (number): 5 ...
Insights into the Molecular Structure and Spectroscopic Properties of HONCO: An Accurate Ab Initio Study
Title: Insights into the Molecular Structure and Spectroscopic Properties of HONCO: An Accurate Ab Initio Study Authors: Cristina Puzzarini, Roberto Linguerri, Majdi Hochlaf DOI: https://doi.org/10.1021/acs.jpca.3c05741 Date: 09/10/2023 Working Group: WG5 Grant Period: 1 Grant Period Goal ...
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 ...
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: Patricia Vindel-Zandbergen, Dariusz Kędziera, Michał Żółtowski, Jacek Kłos, Piotr Żuchowski, Peter Felker, Francois Lique, Zlatko Balic DOI: https://doi.org/10.1063/5.0173751 Date: 11/01/2023 Working Group: WG1 Grant Period: ...
A Resolution of Identity Technique to Speed up TDDFT with Hybrid Functionals: Implementation and Application to the Magic Cluster Series Au8n+4(SC6H5)4n+8 (n = 3–6)
The Resolution of Identity (RI) technique has been employed to speed up the use of hybrid exchange-correlation (xc) functionals at the TDDFT level using the Hybrid Diagonal Approximation. The RI has b...
Collisional excitation of PO + by para-H2 : potential energy surface, scattering calculations, and astrophysical applications
Title: Collisional excitation of PO + by para-H2: potential energy surface, scattering calculations, and astrophysical applications Authors: F . T onolo , L. Bizzocchi , V. M. Rivilla , F. Lique , M. Melosso , C. ...
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 ...
Cyclohexane Oxidative Dehydrogenation on Graphene-Oxide-Supported Cobalt Ferrite Nanohybrids…
Title: Cyclohexane Oxidative Dehydrogenation on Graphene-Oxide-Supported Cobalt Ferrite Nanohybrids: Effect of Dynamic Nature of Active Sites on Reaction Selectivity Authors: S. A. Kadam, S. Sandoval, Z. Bastl, K. Simkovičová, L. Kvítek, J. Jašík, J. E. Olszówka, S. Valtera, M. Vaidulych, J. ...
Cyclohexane Oxidative Dehydrogenation on Graphene-Oxide-Supported Cobalt Ferrite Nanohybrids: Effect of Dynamic Nature of Active Sites on Reaction Selectivity
Title:Cyclohexane Oxidative Dehydrogenation on Graphene-Oxide-Supported Cobalt Ferrite Nanohybrids: Effect of Dynamic Nature of Active Sites on Reaction Selectivity Authors: S. A. Kadam, S. Sandoval, Z. Bastl, K. Simkovičová, L. Kvítek, J. Jašík, J. E. Olszówka, S. Valtera, M. Vaidulych, J. Morávková, ...
Cover Profile: High-level ab initio evidence of bipyramidal Cu5 clusters as fluxional Jahn-Teller molecules
Title: Cover Profile: Stability and Reversible Oxidation of Sub-Nanometric Cu5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling Authors: Alexander O. Mitrushchenko and María Pilar de Lara-Castells DOI: doi.org/10.1002/cphc.202300637 Date: 22/09/2023 Working Group: WG1 and WG3 Grant Period: GP1 Grant Period Goal (number): 4 ...
Front Cover: High-level ab initio evidence of bipyramidal Cu5 clusters as fluxional Jahn-Teller molecules
Title: Front Cover: Stability and Reversible Oxidation of Sub-Nanometric Cu5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling Authors: Akexander O. Mitrushchenko and María Pilar de Lara-Castells DOI: https://doi.org/10.1002/cphc.202300638 Date: 21/09/2023 Working Group: WG1 and WG3 Grant Period: GP1 Grant Period Goal ...
Communication of molecular fluorophores with other photoluminescence centres in carbon dots
Title: Communication of molecular fluorophores with other photoluminescence centres in carbon dots Authors: Michal Langer, Lukáš Zdražil, Miroslav Medveď and Michal Otyepka DOI: https://doi.org/10.1039/d2nr05114a Date: 09/18/2023 Working Group: WG3 Grant Period: GP1 Grant Period Goal (number): GAPG-4 Covered deliverables from the ...
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): ...
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 ...
Catalytic activity of 1D chains of gold oxide on a stepped gold surface from density functional theory
Title: Catalytic activity of 1D chains of gold oxide on a stepped gold surface from density functional theory Authors: Shikun Li, Okikiola Olaniyan, Lenard L. Carroll, Marcus Bäumer and Lyudmila V. Moskaleva DOI: https://doi.org/10.1039/D2CP03524C Date: 2023-09-14 Working Group: Grant Period: Grant Period ...
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 ...
Secondary ionization of pyrimidine nucleobases and their microhydrated derivatives in helium nanodroplets
Title: Secondary ionization of pyrimidine nucleobases and their microhydrated derivatives in helium nanodroplets Authors: JD Asmussen, AR Abid, A Sundaralingam, ... DOI: https://pubs.rsc.org/en/content/articlehtml/2023/cp/d3cp02879h Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from the MoU (number): Countries ...
On the 12C2H2 near-infrared spectrum: absolute transition frequencies and an improved spectroscopic network at the kHz accuracy level
Title: On the 12 C 2 H 2 near-infrared spectrum: absolute transition frequencies and an improved spectroscopic network at the kHz accuracy level Title: On the 12C2H2 near-infrared spectrum: absolute transition frequencies and an improved spectroscopic network at ...
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: 19/09/2023 Working Group: WG5 Grant Period: 2022-2026 Grant Period Goal (number): GAPG-6 Covered deliverables from the MoU (number): Accurate description of the intermolecular interaction ...
Fine Tuning the Intermolecular Interactions of Water Clusters Using the Dispersion-Corrected Density Functional Theory
Title: Fine Tuning the Intermolecular Interactions of Water Clusters Using the Dispersion-Corrected Density Functional Theory Authors: A Ferretti, L Canal, RA Sorodoc, S Sinha, G Brancato DOI: https://www.mdpi.com/1420-3049/28/9/3834 Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables ...
Quantum Computations in Heavy Noble-Gas Hydride Cations: Reference Energies and New Spectroscopic Data
Title: Quantum Computations in Heavy Noble-Gas Hydride Cations: Reference Energies and New Spectroscopic Data Authors: MJ Montes de Oca-Estévez, R Prosmiti DOI: https://papers.ssrn.com/sol3/papers.cfm?abstract_id=4431879 Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from the MoU (number): Countries ...
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 ...
Imaging the photodissociation dynamics of internally excited ethyl radicals from high Rydberg states
Title: Imaging the photodissociation dynamics of internally excited ethyl radicals from high Rydberg states Authors: Luis Rubio-Lago, David V. Chicharro, Sonia Marggi Poullain, Alexandre Zanchet, Greta Koumarianou, Pavle Glodic, Peter C. Samartzis, Alberto García-Vela, Luis Bañares ...
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 ...
Family of Gaussian wavepacket dynamics methods from the perspective of a nonlinear Schr” odinger equation”
Title: Family of Gaussian wavepacket dynamics methods from the perspective of a nonlinear Schr" odinger equation" Authors: J Vaníček DOI: https://arxiv.org/abs/2302.10221 Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from the MoU (number): Countries involved: Number ...
Mechanistic studies of a lipase unveil effect of pH on hydrolysis products of small PET modules
Title: Mechanistic studies of a lipase unveil effect of pH on hydrolysis products of small PET modules Authors: K Świderek, S Velasco-Lozano, MÀ Galmés, ... DOI: https://www.nature.com/articles/s41467-023-39201-1 Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from ...
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 ...
Quantum computations in heavy noble-gas hydride cations: Reference energies and new spectroscopic data
Title: Quantum computations in heavy noble-gas hydride cations: Reference energies and new spectroscopic data Authors: MJM de Oca-Estévez, R Prosmiti DOI: https://www.sciencedirect.com/science/article/pii/S1093326323001602 Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from the MoU (number): Countries involved: ...
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 ...
Optimization of the femtosecond laser impulse for excitation and the Spin-Orbit mediated dissociation in the NaRb Dimer
Title: Optimization of the femtosecond laser impulse for excitation and the Spin-Orbit mediated dissociation in the NaRb Dimer Title: Optimization of the femtosecond laser impulse for excitation and the Spin-Orbit mediated dissociation in the NaRb Dimer Authors: J ...
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: ...
Joint survey of the experimental high-resolution spectra of H16O37Cl and H16O35Cl with a reanalysis of the 2nu_2 band
Title: Joint survey of the experimental high-resolution spectra of H16O37Cl and H16O35Cl with a reanalysis of the 2nu2 band Authors: G. Ecseri, I. Simkó, T. Furtenbacher, B. Rácsai, L. Fusina, G. Di Lonardo, K. A. Peterson, ...
Quantum nuclear delocalization and its rovibrational fingerprints
Title: Quantum nuclear delocalization and its rovibrational fingerprints Title: Quantum Nuclear Delocalization and its Rovibrational Fingerprints Authors: I. Simkó, C. Schran, F. Brieuc, C. Fábri, O. Asvany, S. Schlemmer, D. Marx, A. G. Császár DOI: https://doi.org/10.1002/anie.202306744 Date: 10/09/2023 Working ...
Systematic Characterization of Electronic Metal–Support Interactions in Ceria-Supported Pt Particles
Title: Systematic Characterization of Electronic Metal–Support Interactions in Ceria-Supported Pt Particles Authors: P Castro-Latorre, KM Neyman, ... DOI: 10.1021/acs.jpcc.3c03383 https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.3c03383 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 ...
Excitation-Dependent Fluorescence with Excitation-Selective Circularly Polarized Luminescence from Hierarchically Organized Atomic Nanoclusters
Title: Excitation-Dependent Fluorescence with Excitation-Selective Circularly Polarized Luminescence from Hierarchically Organized Atomic Nanoclusters Authors: Srestha Basu, Martina Perić Bakulić, Željka Sanader Maršić, Vlasta Bonačić-Koutecký, Nadav Amdursky DOI: https://doi.org/10.1021/acsnano.3c02846 Date: 28/08/2023 Working Group: ...
Self-sustained deformable rotating liquid He cylinders: The pure normal fluid and superfluid cases
Title: Self-sustained deformable rotating liquid He cylinders: The pure normal fluid and superfluid cases Authors: M Pi, F Ancilotto, M Barranco, SL Butler, JM Escartín DOI: 10.1103/PhysRevB.108.054524 https://journals.aps.org/prb/abstract/10.1103/PhysRevB.108.054524 Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables ...
Quantized vortex nucleation in collisions of superfluid nanoscopic helium droplets at zero temperature
Title: Quantized vortex nucleation in collisions of superfluid nanoscopic helium droplets at zero temperature Title: Quantized vortex nucleation in collisions of superfluid nanoscopic helium droplets at zero temperature Authors: E García-Alfonso, F Ancilotto, M Barranco, M. Pi, N. ...
From the laboratory to the interstellar medium: a strategy to search for exotic molecules in space
Title: From the laboratory to the interstellar medium: a strategy to search for exotic molecules in space Authors: Cristina Puzzarini, Silvia Alessandrini, Luca Bizzocchi, Mattia Melosso, Víctor M. Rivilla DOI: https://doi.org/10.3389/fspas.2023.1211784 Date: 08/17/2023 Working Group: WG5 Grant Period: GP1 Grant Period ...
Interpretation and prediction of optical properties: novel fluorescent dyes as a test case
Title: Interpretation and prediction of optical properties: novel fluorescent dyes as a test case Authors: Xinxing Li, Xiuping Yin, Yue-Ling Bai and Malgorzata Biczysko DOI: https://doi.org/10.3389/fphy.2023.1236987 Date: 08/17/2023 Working Group: WG1/WG2 Grant Period: GP1 Grant Period Goal (number): 1.2, 1.3 Covered ...
High-level ab initio evidence of bipyramidal Cu5 clusters as fluxional Jahn-Teller molecules
Title: High-level ab initio evidence of bipyramidal Cu5 clusters as fluxional Jahn-Teller molecules Authors: Akexander O. Mitrushchenko and María Pilar de Lara-Castells DOI: https://doi.org/10.1002/cphc.202300317 Date: 07/13/2023 Working Group: WG1 and WG3 Grant Period: GP1 Grant Period Goal (number): 4 Covered deliverables ...
Aggregation patterns of curcumin and piperine mixtures in different polar media
Title: Aggregation patterns of curcumin and piperine mixtures in different polar media Authors: J. R. C. Santos, P. E. Abreu, J. M. C. Marques DOI: https://doi.org/10.1039/d3cp00096f Date: 08/11/2023 Working Group: WG2 Grant Period: 1st grant period Grant Period Goal (number): 2 ...
Electron energy loss and angular asymmetry induced by elastic scattering in superfluid helium nanodroplets
Title: Electron energy loss and angular asymmetry induced by elastic scattering in superfluid helium nanodroplets Authors: Jakob D. Asmussen, Keshav Sishodi, Björn Bastian, Abdul R. Abid, Ltaief Ben Ltaief, Henrik B. Pedersen, Subhendu De, Cristian Medina, Nitish Pal, Robert Richter, Thomas ...
Photoswitchable Molecular Units with Tunable Nonlinear Optical Activity: A Theoretical Investigation
Title: Photoswitchable Molecular Units with Tunable Nonlinear Optical Activity: A Theoretical Investigation Authors: Aggelos Avramopoulos, Heribert Reis, Demeter Tzeli, Robert Zaleśny and Manthos G. Papadopoulos DOI: https://doi.org/10.3390/molecules28155646 Date: 08/11/2023 Working Group: WG3 Grant Period: GP1 Grant Period Goal (number): Covered deliverables ...
Gas-phase formation route for trans -HC(O)SH and its isomers under interstellar conditions: a state-of-the-art quantum-chemical study
Title: Gas-phase formation route for trans -HC(O)SH and its isomers under interstellar conditions: a state-of-the-art quantum-chemical study Authors: Hexu Ye, Silvia Alessandrini, Cristina Puzzarini DOI: https://doi.org/10.1093/mnras/stad2253 Date: 07/26/2023 Working Group: WG5 Grant Period: GP1 Grant Period Goal (number): GAPG 6 Covered ...
Front Cover: Stability and Reversible Oxidation of Sub-Nanometric Cu5 Metal Clusters…
Title: Front Cover: Stability and Reversible Oxidation of Sub-Nanometric Cu5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling Authors: David Buceta, Shahana Huseyinova, Miguel Cuerva, Héctor Lozano, Lisandro J. Giovanetti, José M. Ramallo-López, Patricia López-Caballero, Alexandre Zanchet, Alexander O. Mitrushchenkov, ...
Dopant ionization and efficiency of ion and electron ejection from helium nanodroplets
Title: Dopant ionization and efficiency of ion and electron ejection from helium nanodroplets Authors: J. D. Asmussen, L. Ben Ltaief, K. Sishodia, A. R. Abid, B. Bastian, S. R. Krishnan, H. B. Pedersen, M. Mudrich DOI: https://doi.org/10.1063/5.0160171 Date: 07/23/2023 Working Group: ...
Efficient Indirect Interatomic Coulombic Decay Induced by Photoelectron Impact…
Title: Efficient Indirect Interatomic Coulombic Decay Induced by Photoelectron Impact Excitation in Large Pure Helium Nanodroplets Authors: L. Ben Ltaief, K. Sishodia, S. Mandal, S. De, S. R. Krishnan, C. Medina, N. Pal, R. Richter, T. Fennel, and M. Mudrich DOI: https://doi.org/10.1103/PhysRevLett.131.023001 ...
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, ...
Stability and Reversible Oxidation of Sub-Nanometric Cu5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling
Title: Stability and Reversible Oxidation of Sub-Nanometric Cu5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling Authors: David Buceta, Shahana Huseyinova, Miguel Cuerva, Héctor Lozano, Lisandro J. Giovanetti, José M. Ramallo-López, Patricia López-Caballero, Alexandre Zanchet, Alexander O. Mitrushchenkov, Andreas W. Hauser, ...
Structures and optical properties of zinc oxide nanoclusters: a combined experimental and theoretical approach
Title: Structures and optical properties of zinc oxide nanoclusters: a combined experimental and theoretical approach Authors: C Orek, S Keser, O Kaygili, P Zuchowski, ... DOI: 10.1007/s00894-023-05641-1 https://link.springer.com/article/10.1007/s00894-023-05641-1 Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables ...
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 ...
Ab Initio Prediction of Adsorption Selectivities for Binary Gas Mixtures on a Heterogeneous Metal–Organic Framework Surface
Title: Ab Initio Prediction of Adsorption Selectivities for Binary Gas Mixtures on a Heterogeneous Metal–Organic Framework Surface Authors: Kaido Sillar, Arpan Kundu, Joachim Sauer DOI: https://doi.org/10.1021/acs.jpcc.3c02494 Date: 08/11/2023 Working Group: WG2 Grant Period: GP1 Grant Period Goal (number): 2, 3 Covered ...
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 ...
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 ...
Nanostructured supramolecular networks from self-assembled diamondoid molecules under ultracold conditions
Title: Nanostructured supramolecular networks from self-assembled diamondoid molecules under ultracold conditions Authors: Marija Alešković, Florian Küstner, Roman Messner, Florian Lackner, Wolfgang E. Ernst, Marina Šekutor DOI: https://doi.org/10.1039/D3CP02367B Date: 06/13/2023 Working Group: WG4 Grant Period: GAPG-5/WG4 Grant Period Goal (number): [GAPG-2/WG1], [GAPG-3/WG2], ...
Ab Initio Calculation of Thermodynamic Functions for CO2 Adsorption in Metal–Organic Frameworks…
Title: Ab Initio Calculation of Thermodynamic Functions for CO2 Adsorption in Metal–Organic Frameworks: Entropic Effects of Lateral Interactions Authors: Kaido Sillar, Ivar Koppel DOI: https://doi.org/10.1021/acs.jpcc.3c02234 Date: 08/11/2023 Working Group: WG2 Grant Period: GP1 Grant Period Goal (number): 2, 3 Covered deliverables ...
Superfluid helium droplet-mediated surface-deposition of neutral and charged silver atomic species
Title: Superfluid helium droplet-mediated surface-deposition of neutral and charged silver atomic species Authors: Berta Fernández, Marti Pi and María Pilar de Lara-Castells DOI: https://doi.org/10.1039/D3CP01303K Date: 02 Jun 2023. Phys. Chem. Chem. Phys. Abstract: Experimental and theoretical work has delivered evidence on ...
Long-lasting XUV activation of helium nanodroplets for avalanche ionization
Title: Long-lasting XUV activation of helium nanodroplets for avalanche ionization Authors: C Medina, A Ø Lægdsmand, L Ben Ltaief, Z Hoque, A H Roos, L Jurkovicová, O Hort, O Finke, M Albrecht, J Nejdl, F Stienkemeier, J Andreasson3, E Klimesová3, M ...
The Role of the Degree of Polymerization in the Chiroptical Properties of Dynamic Asymmetric Poly(diphenylacetylene)s
Title: The Role of the Degree of Polymerization in the Chiroptical Properties of Dynamic Asymmetric Poly(diphenylacetylene)s Authors: Juan José Tarrío, Berta Fernández, Emilio Quiñoá, Félix Freire DOI: 10.1039/D3TC01419C Date: 05/24/2023 Working Group: WG1 Grant Period: First Grant Period Goal (number): 1.3 ...
Ligand impact on reactive oxygen species generation of Au10 and Au25 nanoclusters upon one- and two-photon excitation
Title: Ligand impact on reactive oxygen species generation of Au10 and Au25 nanoclusters upon one- and two-photon excitation Authors: Hussein Fakhouri, Martina Perić Bakulić, Issan Zhang, Hao Yuan, Dipankar Bain, Fabien Rondepierre, Pierre-François ...
Cover Profile: Selective adsorption of sulphur dioxide and hydrogen sulphide by metal–organic frameworks
Title: Selective adsorption of sulphur dioxide and hydrogen sulphide by metal–organic frameworks Authors: S. Grubišić, R. Dahmani, I. Djordjević, M. Sentić, and M. Hochlaf DOI: 10.1039/D2CP04295A The removal of highly toxic gasses such as SO2 and H2S is important in ...
Carbon vacancy-assisted stabilization of individual Cu5 clusters on graphene. Insights from ab initio molecular dynamics
DOI: https://doi.org/10.1039/D2CP05843J Authors: Lenard Leslie Carroll, Lyudmila V. Moskaleva and María Pilar de Lara-Castells Phys. Chem. Chem. Phys., 2023, Accepted Abstract Recent advances in synthesis and characterization methods have enabled the controllable fabrication of atomically precise metal clusters (AMCs) of subnanometer size that ...
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 ...
Nanoscopic jets and filaments of superfluid 4He at zero temperature: A DFT study
Title: Nanoscopic jets and filaments of superfluid 4He at zero temperature: A DFT study Authors: Francesco Ancilotto, Manuel Barranco, and Martí Pi DOI: https://doi.org/10.1063/5.0143399 Date: 04/13/2023 Working Group: 4 Grant Period: 1 Grant Period Goal (number): 5 Covered deliverables from the ...
Magnetic Polaron States in Photoluminescent Carbon Dots Enable Hydrogen Peroxide Photoproduction
Title: Magnetic Polaron States in Photoluminescent Carbon Dots Enable Hydrogen Peroxide Photoproduction Authors: Lukáš Zdražil, Zdenek Baďura, Michal Langer, Sergii Kalytchuk, David Panáček, Magdalena Scheibe, Štepán Kment, Hana Kmentová, Muhammed Arshad Thottappali, Elmira Mohammadi, Miroslav Medveď, Aristides Bakandritsos, Giorgio Zoppellaro, Radek ...
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 ...
Computational Protocol for the Identification of Candidates for Radioastronomical Detection and Its Application to the C3H3NO Family of Isomers
Title: Computational Protocol for the Identification of Candidates for Radioastronomical Detection and Its Application to the C3H3NO Family of Isomers Authors: Silvia Alessandrini, Mattia Melosso, Víctor M. Rivilla, Luca Bizzocchi, Cristina Puzzarini DOI: https://doi.org/10.3390/molecules28073226 Date: 04/04/2023 Working Group: WG5 Grant Period: ...
Confining CO2 inside sI clathrate‐hydrates: The impact of the CO2–water interaction on quantized dynamics
Title: Confining CO2 inside sI clathrate‐hydrates: The impact of the CO2–water interaction on quantized dynamics Authors: Á Valdés, A Cabrera‐Ramírez, ... DOI: 10.1002/jcc.27110 https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27110 Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from the MoU (number): ...
Porous Semiconductor Compounds with Engineered Morphology as a Platform for Various Applications
Title: Porous Semiconductor Compounds with Engineered Morphology as a Platform for Various Applications Authors: EV Monaico, EI Monaico, VV Ursaki, ... DOI: 10.1002/pssr.202300039 https://onlinelibrary.wiley.com/doi/abs/10.1002/pssr.202300039 Date: 2023-09-14 21:26:44 Working Group: Grant Period: Grant Period Goal (number): Covered deliverables from the MoU (number): ...
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 ...
Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes
Title: Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes Authors: Enrique M. Cabaleiro-Lago; Berta Fernández; Roberto Rodríguez-Fernández; Jesús Rodríguez-Otero; Saulo A. Vázquez DOI: https://doi.org/10.1063/5.0140668 Date: 03/28/2023 Working Group: WG1 Grant Period: 1st ...
Diamondoid ether clusters in helium nanodroplets
Title: Diamondoid ether clusters in helium nanodropletsDOI: https://doi.org/10.1039/D3CP00489A Working Group: WG2, WG4, WG5 Grant Period: 1-10-2022 to 31-10-2023 Grant Period Goal (number): GPG3 and GPG5 Covered deliverables from the MoU (number): 2.5.2 , 4.6.3 , 5.4.2 Delivered computational code associated wih ...
Acidic graphene organocatalyst for the superior transformation of wastes into high-added-value chemicals
Title: Acidic graphene organocatalyst for the superior transformation of wastes into high-added-value chemicals Authors: Aby Cheruvathoor Poulose, Miroslav Medveď, Vasudeva Rao Bakuru, Akashdeep Sharma, Deepika Singh, Suresh Babu Kalidindi, Hugo Bares, Michal Otyepka, Kolleboyina Jayaramulu, Aristides Bakandritsos & Radek Zbořil DOI: ...
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: ...
Protonation of apolar species: From Cl2H+ to (E)-NCCHCHCNH+ through computational investigations
Title: Protonation of apolar species: From Cl2H+ to (E)-NCCHCHCNH+ through computational investigations Authors: Silvia Alessandrini, Luca Bizzocchi, Mattia Melosso, Cristina Puzzarini DOI: https://doi.org/10.3389/fspas.2023.1128896 Date: 02/16/2023 Working Group: WG5 Grant Period: GP1 Grant Period Goal (number): GAPG 6 Covered deliverables from the ...
The Conformational Dynamics of the Ligands Determines the Electronic Circular Dichroism of the Chiral Au38(SC2H4Ph)24 Cluster
DOI: 10.1021/acs.jpclett.2c03923 Working Group: WG3 Grant Period: 1st GP 2022-2023 Grant Period Goal (number): GPG2, GOG4 Covered deliverables from the MoU (number): 1.1.1 Delivered computational code associated wih the publication (name): Date: 02/14/2023 Countries involved: Italy Number of female/young/ITC coauthors: 1 ...
Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks
Title: Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks Authors: Vincenzo Barone, Silvia Di Grande, Cristina Puzzarini DOI: https://doi.org/10.3390/molecules28020913 Date: 01/16/2023 Working Group: WG1 - WG5 Grant Period: GP1 Grant Period Goal (number): GPG2 - GPG6 ...
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 ...
Dual-Site Model for Ab Initio Calculations of Gibbs Free Energies and Enthalpies of Adsorption
Dual-Site Model for Ab Initio Calculations of Gibbs Free Energies and Enthalpies of Adsorption: Methane in Zeolite Mobile Five (H-MFI) Authors: Marcin Rybicki, Kaido Sillar, and Joachim Sauer J. Phys. Chem. Lett. 2022, 13, 50, 11595–11600 Abstract Quantum chemical hybrid ...
Selective adsorption of sulphur dioxide and hydrogen sulphide by metal–organic frameworks
Selective adsorption of sulphur dioxide and hydrogen sulphide by metal–organic frameworks Authors: Sonja Grubisic, Rahma Dahmani, Djordjevic Ivana, Milica Sentic, Majdi Hochlaf. Phys. Chem. Chem. Phys., 2023, 25, 954-965 Abstract The removal of highly toxic gasses such ...
MD simulations explain the excess molar enthalpies in pseudo-binary mixtures
MD simulations explain the excess molar enthalpies in pseudo-binary mixtures of a choline chloride-based deep eutectic solvent with water or methanol Authors: Leon de Villiers Engelbrecht, Xiaoyan Ji, Carlo Mari Carbonaro,Aatto Laaksonen, Francesca Mocci. Front. Chem. 10:983281 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 ...
Design of J-aggregates-like oligomers built from squaraine dyes exhibiting transparency in the visible regime and high fluorescence quantum yield in the NIR region
Title: Design of J-aggregates-like oligomers built from squaraine dyes exhibiting transparency in the visible regime and high fluorescence quantum yield in the NIR region Authors: Margarita Bužančić Milosavljević, Vlasta Bonačić-Koutecký DOI: https://doi.org/10.1039/D3CP05291E ...
Model systems for dye-sensitized solar cells: cyanidin-silver nanocluster hybrids at TiO2 support
Title: Model systems for dye-sensitized solar cells: cyanidin-silver nanocluster hybrids at TiO2 support Authors: Margarita Bužančić Milosavljević, Antonija Mravak, Martina Perić Bakulić, Vlasta Bonačić-Koutecký DOI: https://doi.org/10.1039/D3RA00165B Date: 09/01/2023 Working Group: WG3 Grant ...
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: ...
