| Authors | Title | Year | Publisher | DOI |
| S Eltayeb, LL Carroll, L Dippel, M Mostaghimi… | Partial Oxidation of Methanol on Gold: How Selectivity Is Steered by Low-Coordinated Sites | 2024 | ACS Publications | 10.1021/acscatal.3c04578 |
| A Fernández-de-la-Pradilla, S Royo… | Impact of the Warhead of Dipeptidyl Keto Michael Acceptors on the Inhibition Mechanism of Cysteine Protease Cathepsin L | 2023 | ACS Publications | 10.1021/acscatal.3c02748 |
| V Truttmann, A Loxha, R Banu, E Pittenauer, S Malola… | Directing Intrinsic Chirality in Gold Nanoclusters: Preferential Formation of Stable Enantiopure Clusters in High Yield and Experimentally Unveiling the "Super" Chirality of Au144 | 2023 | ACS Publications | 10.1021/acsnano.3c06568 |
| SA Kadam, S Sandoval, Z Bastl, K Simkovičová… | Cyclohexane Oxidative Dehydrogenation on Graphene-Oxide-Supported Cobalt Ferrite Nanohybrids: Effect of Dynamic Nature of Active Sites on Reaction Selectivity | 2023 | ACS Publications | 10.1021/acscatal.3c02592 |
| Q Maqbool, O Favoni, T Wicht, N Lasemi… | Highly Stable Self-Cleaning Paints Based on Waste-Valorized PNC-Doped TiO2 Nanoparticles | 2024 | ACS Publications | 10.1021/acscatal.3c06203 |
| RG Kadam, M Medved', S Kumar, D Zaoralová… | Linear-Structure Single-Atom Gold (I) Catalyst for Dehydrogenative Coupling of Organosilanes with Alcohols | 2023 | ACS Publications | 10.1021/acscatal.3c03937 |
| S Basu, M Perić Bakulić, Ž Sanader Maršić… | Excitation-Dependent Fluorescence with Excitation-Selective Circularly Polarized Luminescence from Hierarchically Organized Atomic Nanoclusters | 2023 | ACS Publications | 10.1021/acsnano.3c02846 |
| V Sousa, M Goto, MS Claro, S Pyrlin… | PbSe Quantum Dot Superlattice Thin Films for Thermoelectric Applications | 2024 | Wiley Online Library | 10.1002/adfm.202409216 |
| L Zdražil, D Panáček, V Šedajová… | Carbon Dots Enabling Parts‐Per‐Billion Sensitive and Ultraselective Photoluminescence Lifetime‐Based Sensing of Inorganic Mercury | 2023 | Wiley Online Library | 10.1002/adom.202300750 |
| I Simkó, C Schran, F Brieuc, C Fábri… | Quantum nuclear delocalization and its rovibrational fingerprints | 2023 | Wiley Online Library | 10.1002/anie.202306744 |
| S Sovizi, S Tosoni, T Zdunek, R Szoszkiewicz | Detailed work function and structural investigations of layered MoO3 onto SiO2 and MoS2 in air | 2024 | Elsevier | 10.1016/j.apsusc.2024.160578 |
| E García-Arroyo, AM Reider, S Kollotzek, F Foitzik… | The role of Na decoration on the hydrogen adsorption on coronene: A combined experimental and computational study | 2024 | Elsevier | 10.1016/j.ijhydene.2024.07.425 |
| MJM de Oca-Estévez, R Prosmiti | Automated learning data-driven potential models for spectroscopic characterization of astrophysical interest noble gas-containing NgH2+ molecules | 2024 | Elsevier | 10.1016/j.aichem.2024.100059 |
| R Zubatyuk, M Biczysko, K Ranasinghe, NW Moriarty… | AQuaRef: Machine learning accelerated quantum refinement of protein structures | 2024 | biorxiv.org | 10.1101/2024.07.21.604493.abstract |
| O Carrillo‐Bohórquez, Á Valdés, R Prosmiti | Computational Energy Spectra of the H2O@C70 Endofullerene | 2023 | Wiley Online Library | 10.1002/cphc.202300570 |
| AO Mitrushchenkov… | High‐level ab initio evidence of bipyramidal Cu5 clusters as fluxional Jahn‐Teller molecules | 2023 | Wiley Online Library | 10.1002/cphc.202300317 |
| A Pérez-Calm, YV Kolen'ko, LM Salonen… | Systematic study of chromonic liquid crystal-based complex emulsions and their application in the preparation of silica nanomaterials | 2024 | Elsevier | 10.1016/j.colsurfa.2024.134723 |
| J Vaz-Ramos, T Lucante, JM Greneche… | Impact of tannic acid on iron oxide nanoclusters synthesized by a polyol solvothermal method | 2023 | Elsevier | 10.1016/j.colsurfa.2024.133658 |
| N Müller, R Banu, A Loxha, F Schrenk… | Dynamic behaviour of platinum and copper dopants in gold nanoclusters supported on ceria catalysts | 2024 | nature.com | 10.1038/s42004-023-01068-0 |
| L Jurkovičová, L Ben Ltaief, A Hult Roos, O Hort… | Bright continuously tunable vacuum ultraviolet source for ultrafast spectroscopy | 2024 | nature.com | 10.1038/s42005-023-01513-5 |
| FM Balcı, N Uras-Aytemiz | Isomeric forms of 1, 4-dioxane in a microsolvation environment | 2024 | Elsevier | 10.1016/j.comptc.2024.114587 |
| S Grubišić , I Đorđević , D M. Popović | Optimization of Non-Polarizable and Polarizable Force Fields and Their Application to Model Compounds | 2024 | Elsevier | 10.1016/B978-0-12-821978-2.00117-3 |
| R Podeszwa, HA Witek, CP Chou | ZZPolyCalc: An open-source code with fragment caching for determination of Zhang-Zhang polynomials of carbon nanostructures | 2024 | Elsevier | 10.1016/j.cpc.2024.109210 |
| G Usevičius, J Turčak, Y Zhang, A Eggeling… | Probing structural and dynamic properties of MAPbCl3 hybrid perovskite using Mn2+ EPR | 2024 | pubs.rsc.org | 10.1039/D4DT00116H |
| MA Bento, T Gomes, FF Martins, A Gil… | The role of intermolecular interactions in [Fe(X-salEen)2]ClO4 spin crossover complexes | 2024 | pubs.rsc.org | 10.1039/D4DT00400K |
| MA Bento, T Gomes, FF Martins, A Gil, LP Ferreira… | The role of intermolecular interactions in [Fe (X-salEen) 2] ClO 4 spin crossover complexes | 2022 | pubs.rsc.org | 10.1039/D4DT00400K |
| MP de Lara-Castells, S Miret-Artés | A subnanometric material reveals new quantum-chemical insights into surface polarons | 2023 | europhysicsnews.org | 10.1051/epn/2022401 |
| C Puzzarini, S Alessandrini, L Bizzocchi… | Hunting for interstellar molecules: rotational spectra of reactive species | 2023 | pubs.rsc.org | 10.1039/D3FD00052D |
| M Bužančić Milosavljević, V Bonačić-Koutecký | 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 | 2023 | pubs.rsc.org | 10.1039/D3CP05291E |
| S Alessandrini, L Bizzocchi, M Melosso… | Protonation of apolar species: From Cl2H+ to (E)-NCCHCHCNH+ through computational investigations | 2023 | frontiersin.org | 10.3389/fspas.2023.1128896 |
| C Puzzarini, S Alessandrini, L Bizzocchi… | From the laboratory to the interstellar medium: A strategy to search for exotic molecules in space | 2023 | frontiersin.org | 10.3389/fspas.2023.1211784 |
| X Li, X Yin, YL Bai, M Biczysko | Interpretation and prediction of optical properties: novel fluorescent dyes as a test case | 2022 | frontiersin.org | 10.3389/fphy.2023.1236987 |
| LV Engelbrecht, X Ji, CM Carbonaro… | MD simulations explain the excess molar enthalpies in pseudo-binary mixtures of a choline chloride-based deep eutectic solvent with water or methanol | 2024 | frontiersin.org | 10.3389/fchem.2022.983281 |
| JJ Vaniček | L. Family of Gaussian Wavepacket Dynamics Methods from the Perspective of a Nonlinear Schrödinger Equation | 2024 | inspirehep.net | 10.1063/5.0146680 |
| P Čechová, M Paloncýová, M Šrejber… | Mechanistic insights into interactions between ionizable lipid nanodroplets and biomembranes | 2023 | Taylor &Francis | 10.1080/07391102.2024.2329307 |
| R Tóbiás, I Simkó, AG Császár | Unusual Dynamics and Vibrational Fingerprints of van der Waals Dimers Formed by Linear Molecules and Rare-Gas Atoms | 2024 | ACS Publications | 10.1021/acs.jctc.3c00914 |
| MA Bento, NAG Bandeira, HN Miras, AJ Moro… | Solar Light CO2 Photoreduction Enhancement by Mononuclear Rhenium(I) Complexes: Characterization and Mechanistic Insights | 2024 | ACS Publications | 10.1021/acs.inorgchem.4c03091 |
| RP Gaikwad, IR Warkad, DS Chaudhari, S Jiang… | Harnessing photocatalytic activity of mesoporous graphitic carbon nitride decorated by copper single-atom catalysts for oxidative dehydrogenation of N-heterocycles | 2023 | Elsevier | 10.1016/j.jcis.2024.07.067 |
| Á Valdés, A Cabrera‐Ramírez… | Confining CO2 inside sI clathrate‐hydrates: The impact of the CO2–water interaction on quantized dynamics | 2024 | Wiley Online Library | 10.1002/jcc.27110 |
| C Puzzarini, H Ye, S Alessandrini | Isomerism of CH2SO: Accurate structural, energetic, and spectroscopic characterization | 2023 | Wiley Online Library | 10.1002/jcc.27283 |
| JJ Tarrío, B Fernández, E Quiñoá… | The role of the degree of polymerization in the chiroptical properties of dynamic asymmetric poly (diphenylacetylene) s | 2023 | pubs.rsc.org | 10.1039/D3TC01419C |
| M Bužančić Milosavljević, A Mravak, M Perić Bakulić, V Bonačić-Koutecký | Model systems for dye-sensitized solar cells: cyanidin-silver nanocluster hybrids at TiO2 support | 2023 | pubs.rsc.org | 10.1039/D3RA00165B |
| MJM de Oca-Estévez, R Prosmiti | Quantum computations in heavy noble-gas hydride cations: Reference energies and new spectroscopic data | 2023 | Elsevier | 10.1016/j.jmgm.2023.108562 |
| S Perepelytsya, T Vasiliu, A Laaksonen… | Conformational flexibility of spermidine3+ interacting with DNA double helix | 2023 | Elsevier | 10.1016/j.molliq.2023.122828 |
| G Ecseri, I Simkó, T Furtenbacher, B Rácsai… | Joint survey of the experimental high-resolution spectra of H16O37Cl and H16O35Cl with a reanalysis of the 2ν2 band | 2023 | Elsevier | 10.1016/j.jms.2023.111834 |
| B Ardini, F Richter, L Uboldi… | Generation of interferometrically stable pulse pairs from a free-electron laser using a birefringent interferometer | 2024 | iopscience.iop.org | 10.1088/1361-6455/ad2e2d |
| G Polycarpou, SS Skourtis | Intra-strand phosphate-mediated pathways in microsolvated double-stranded DNA | 2023 | iopscience.iop.org | 10.1088/1361-648X/ad559d |
| J Kozicki, P Jasik, T Kilich, JE Sienkiewicz | Optimization of the femtosecond laser impulse for excitation and the Spin-Orbit mediated dissociation in the NaRb Dimer | 2024 | Elsevier | 10.1016/j.jqsrt.2023.108644 |
| G Dall'Osto, M Marsili, M Vanzan, D Toffoli… | Peeking into the Femtosecond Hot-Carrier Dynamics Reveals Unexpected Mechanisms in Plasmonic Photocatalysis | 2023 | ACS Publications | 10.1021/jacs.3c12470 |
| M Medved', M Di Donato, WJ Buma… | Mechanistic Basis for Red Light Switching of Azonium Ions | 2024 | ACS Publications | 10.1021/jacs.3c06157 |
| G Zoppellaro, M Medveď, V Hrubý… | Solvent Controlled Generation of Spin Active Polarons in Two-Dimensional Material under UV Light Irradiation | 2024 | ACS Publications | 10.1021/jacs.3c13296 |
| D Alatoom, MTI Ibrahim, T Furtenbacher… | MARVEL analysis of high‐resolution rovibrational spectra of 16O12C18O | 2024 | Wiley Online Library | 10.1002/jcc.27453 |
| MTI Ibrahim, D Alatoom, T Furtenbacher… | MARVEL analysis of high‐resolution rovibrational spectra of CO | 2024 | Wiley Online Library | 10.1002/jcc.27266 |
| P D'Antoni, D Toffoli, G Fronzoni… | Dichroism of plasmonic chiral nanoalloys by rational design | 2024 | Wiley Online Library | 10.1002/jcc.27359 |
| MTI Ibrahim, D Alatoom, T Furtenbacher… | MARVEL analysis of high-resolution rovibrational spectra of ¹³C¹⁶O₂ | 2023 | discovery.ucl.ac.uk | 10.1002/jcc.27266 |
| EM Slavinskaya, AI Stadnichenko, JEQ Domínguez… | States of Pt/CeO2 catalysts for CO oxidation below room temperature | 2024 | Elsevier | 10.1016/j.jcat.2023.03.004 |
| S Perepelytsya, T Vasiliu, A Laaksonen… | Unusual bending patterns of spermidine3+ bound to DNA double helix | 2023 | pubs.aip.org | 10.1063/10.0024969 |
| L Suručić, G Janjić, B Marković, T Tadić, Z Vuković… | Speciation of hexavalent chromium in aqueous solutions using a magnetic silica-coated amino-modified glycidyl methacrylate polymer nanocomposite | 2023 | mdpi.com | 10.3390/ma16062233 |
| A Ferretti, L Canal, RA Sorodoc, S Sinha, G Brancato | Fine tuning the intermolecular interactions of water clusters using the dispersion-corrected density functional theory | 2024 | mdpi.com | 10.3390/molecules28093834 |
| N Petkov, A Tadjer, E Encheva, Z Cherkezova-Zheleva… | Experimental and DFT Study of Monensinate and Salinomycinate Complexes Containing 7+ Core | 2023 | mdpi.com | 10.3390/molecules29020364 |
| V Barone, S Di Grande, C Puzzarini | Toward accurate yet effective computations of rotational spectroscopy parameters for biomolecule building blocks | 2023 | mdpi.com | 10.3390/molecules28020913 |
| J Krupa, M Wierzejewska, J Lundell | Experimental FTIR-MI and Theoretical Studies of Isocyanic Acid Aggregates | 2023 | mdpi.com | 10.3390/molecules28031430 |
| S Alessandrini, M Melosso, VM Rivilla, L Bizzocchi… | Computational Protocol for the Identification of Candidates for Radioastronomical Detection and Its Application to the C3H3NO Family of Isomers | 2023 | mdpi.com | 10.3390/molecules28073226 |
| A Avramopoulos, H Reis, D Tzeli, R Zaleśny… | Photoswitchable molecular units with tunable nonlinear optical activity: A theoretical investigation | 2023 | mdpi.com | 10.3390/molecules28155646 |
| R Yanes-Rodríguez, R Prosmiti | Confining He Atoms in Diverse Ice-Phases: Examining the Stability of He Hydrate Crystals through DFT Approaches | 2023 | mdpi.com | 10.3390/molecules28237893 |
| H Ye, S Alessandrini, C Puzzarini | Gas-phase formation route for trans-HC(O)SH and its isomers under interstellar conditions: a state-of-the-art quantum-chemical study | 2024 | academic.oup.com | 10.1093/mnras/stad2253 |
| B Mehnen, H Hendaui, P S Zuchowski | Rotational excitation and de-excitation of the interstellar propargyl (H2CCCH+) cation by collisions with helium atoms | 2024 | academic.oup.com | 10.1093/mnras/stae1824 |
| F Tonolo, L Bizzocchi, VM Rivilla, F Lique… | Collisional excitation of PO+ by para-H2: potential energy surface, scattering calculations, and astrophysical applications | 2023 | academic.oup.com | 10.1093/mnras/stad3140 |
| JD Asmussen, K Sishodia, B Bastian, AR Abid… | Electron energy loss and angular asymmetry induced by elastic scattering in superfluid helium nanodroplets | 2023 | pubs.rsc.org | 10.1039/D3NR03295G |
| M Langer, L Zdražil, M Medveď, M Otyepka | Communication of molecular fluorophores with other photoluminescence centres in carbon dots | 2023 | pubs.rsc.org | 10.1039/D2NR05114A |
| G Conter, K Xiao, X Wu, WA Goddard, A Fortunelli | Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels | 2024 | pubs.rsc.org | 10.1039/D3NR04067D |
| M Recio-Poo, Á Morales-García, F Illas, ST Bromley | Tuning electronic levels in photoactive hydroxylated titania nanosystems: combining the ligand dipole effect and quantum confinement | 2024 | pubs.rsc.org | 10.1039/D3NR06189B |
| B Peng, Z Liu, L Sementa, Q Jia, Q Sun, CU Segre… | Embedded oxide clusters stabilize sub-2 nm Pt nanoparticles for highly durable fuel cells | 2023 | nature.com | 10.1038/s41929-024-01180-x |
| K Świderek, S Velasco-Lozano, MÀ Galmés… | Mechanistic studies of a lipase unveil effect of pH on hydrolysis products of small PET modules | 2023 | nature.com | 10.1038/s41467-023-39201-1 |
| A Cheruvathoor Poulose, M Medveď… | Acidic graphene organocatalyst for the superior transformation of wastes into high-added-value chemicals | 2023 | nature.com | 10.1038/s41467-023-36602-0 |
| C Medina, AØ Lægdsmand, LB Ltaief… | Long-lasting XUV activation of helium nanodroplets for avalanche ionization | 2023 | iopscience.iop.org | 10.1088/1367-2630/acd5f6 |
| EV Monaico, EI Monaico, VV Ursaki… | Porous semiconductor compounds with engineered morphology as a platform for various applications | 2024 | Wiley Online Library | 10.1002/pssr.202300039 |
| R Yanes-Rodríguez, R Prosmiti | Analysing the stability of He-filled hydrates: how many He atoms fit in the sII crystal? | 2023 | pubs.rsc.org | 10.1039/D3CP05410A |
| R Yanes-Rodríguez, R Prosmiti | Computational investigations of stable multiple-cage-occupancy He clathrate-like hydrostructures | 2022 | pubs.rsc.org | 10.1039/D3CP00603D |
| B Fernández, MP de Lara-Castells | Meta-stability through intermolecular interactions protecting the identity of atomic metal clusters: ab initio evidences in (Cu 5–Cu 5) n (n< 3) cases | 2024 | pubs.rsc.org | 10.1039/D2CP03537E |
| O Denis-Alpizar, A Zanchet, T Stoecklin | Quantum study of the rovibrational relaxation of HF by collision with 4 He on a new potential energy surface | 2024 | pubs.rsc.org | 10.1039/D3CP05606F |
| S Demes, CT Bop, MB Khalifa, F Lique | First close-coupling study of the excitation of a large cyclic molecule: collision of cC 5 H 6 with He | 2024 | pubs.rsc.org | 10.1039/D4CP01380H |
| JRC Santos, PE Abreu, JMC Marques | Aggregation patterns of curcumin and piperine mixtures in different polar media | 2022 | pubs.rsc.org | 10.1039/D3CP00096F |
| J Garrido-Aldea, MP de Lara-Castells | Aggregation and support effects in the oxidation of fluxional atomic metal clusters. The paradigmatic Cu 5 case | 2023 | pubs.rsc.org | 10.1039/D2CP02169B |
| MP de Lara-Castells, C Puzzarini… | Stability and properties of new-generation metal and metal-oxide clusters down to subnanometer scale | 2024 | pubs.rsc.org | 10.1039/D3CP90063K |
| P D'Antoni, L Sementa, S Bonacchi, M Reato… | Combined experimental and computational study of the photoabsorption of the monodoped and nondoped nanoclusters Au 24 Pt (SR) 18, Ag 24 Pt (SR) 18 … | 2023 | pubs.rsc.org | 10.1039/D4CP00789A |
| E Derbali, Y Ajili, B Mehnen, PS Żuchowski… | Towards the generation of potential energy surfaces of weakly bound medium-sized molecular systems: the case of benzonitrile–He complex | 2024 | pubs.rsc.org | 10.1039/D3CP02720A |
| N Florin, A Domaracka, P Rousseau… | Bond breaking and making in mixed clusters of fullerene and coronene molecules induced by keV-ion impact | 2023 | pubs.rsc.org | 10.1039/D4CP01147C |
| M Alešković, F Küstner, R Messner, F Lackner… | Nanostructured supramolecular networks from self-assembled diamondoid molecules under ultracold conditions | 2024 | pubs.rsc.org | 10.1039/D3CP02367B |
| A Al Taleb, F Schiller, DV Vyalikh, JM Pérez… | Simulating high-pressure surface reactions with molecular beams | 2023 | pubs.rsc.org | 10.1039/D3CP05071H |
| A Iglesias-Reguant, H Reis, B Ośmiałowski… | Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine⋯ perfluorohaloarene complexes | 2023 | pubs.rsc.org | 10.1039/D3CP02412A |
| J Alić, R Messner, M Alešković, F Küstner… | Diamondoid ether clusters in helium nanodroplets | 2022 | pubs.rsc.org | 10.1039/D3CP00489A |
| S Li, O Olaniyan, LL Carroll, M Bäumer… | Catalytic activity of 1D chains of gold oxide on a stepped gold surface from density functional theory | 2023 | pubs.rsc.org | 10.1039/D2CP03524C |
| JD Asmussen, AR Abid, A Sundaralingam… | Secondary ionization of pyrimidine nucleobases and their microhydrated derivatives in helium nanodroplets | 2024 | pubs.rsc.org | 10.1039/D3CP02879H |
| G Schöpfer, S Bergmeister, M Ončák… | Doubly charged dimers and trimers of heavy noble gases | 2023 | pubs.rsc.org | 10.1039/D4CP00465E |
| A Castrillo, E Fasci, T Furtenbacher… | On the 12 C 2 H 2 near-infrared spectrum: absolute transition frequencies and an improved spectroscopic network at the kHz accuracy level | 2023 | pubs.rsc.org | 10.1039/D3CP01835K |
| J Alic, R Messner, M Aleškovic… | Diamondoid ether clusters in helium nanodroplets1 | 2024 | pdfs.semanticscholar.org | 10.1039/d3cp00489a |
| T Taniguchi, DO Agbo, Q Yang, J Kapitan… | Raman optical activity study of deuterated sugars: deuterium labelling as a tool for structural analysis | 2023 | pubs.rsc.org | 10.1039/D4CP02406K |
| OV Lushchikova, M Gatchell, J Reichegger… | Structure and formation of copper cluster ions in multiply charged He nanodroplets | 2024 | pubs.rsc.org | 10.1039/D2CP04569A |
| MJM de Oca-Estévez, Á Valdés… | A kernel-based machine learning potential and quantum vibrational state analysis of the cationic Ar hydride (Ar 2 H+) | 2023 | pubs.rsc.org | 10.1039/D3CP05865D |
| OV Lushchikova, J Reichegger, S Kollotzek… | Solvation of cationic copper clusters in molecular hydrogen | 2023 | pubs.rsc.org | 10.1039/D3CP03452F |
| M Melosso, S Alessandrini, L Spada, A Melli… | Rotational spectra and semi-experimental structures of furonitrile and its water cluster | 2024 | pubs.rsc.org | 10.1039/D3CP03984F |
| AM Reider, M Szalay, J Reichegger… | Spectroscopic Investigation of Size-Dependent CO2 Binding on Cationic Copper Clusters: Analysis of the CO2 Asymmetric Stretch | 2023 | pubs.rsc.org | 10.1039/D4CP01797H |
| R Průcha, V Hrubý, D Zaoralová… | Coordination effects on the binding of late 3d single metal species to cyanographene | 2023 | pubs.rsc.org | 10.1039/D2CP04076J |
| LL Carroll, LV Moskaleva… | Carbon vacancy-assisted stabilization of individual Cu 5 clusters on graphene. Insights from ab initio molecular dynamics | 2023 | pubs.rsc.org | 10.1039/D2CP05843J |
| A Bouallagui, A Zanchet, L Bañares… | An ab initio study of the photodissociation of CH 2 I and CH 2 I+ | 2023 | pubs.rsc.org | 10.1039/D3CP01460F |
| S Grubišić, R Dahmani, I Djordjević, M Sentić… | Selective adsorption of sulphur dioxide and hydrogen sulphide by metal–organic frameworks | 2024 | pubs.rsc.org | 10.1039/D2CP04295A |
| E Djuissi, J Boffelli, R Hassaine, N Pop… | Reactive collisions between electrons and BeH+ above dissociation threshold | 2023 | pubs.rsc.org | 10.1039/D4CP01736F |
| L Rubio-Lago, DV Chicharro, SM Poullain… | Imaging the photodissociation dynamics of internally excited ethyl radicals from high Rydberg states | 2024 | pubs.rsc.org | 10.1039/D2CP05082J |
| M Menendez, A Veselinova, A Zanchet… | Rate coefficients for the O+ H 2 and O+ D 2 reactions: How well Ring Polymer Molecular Dynamics accounts for tunneling | 2023 | pubs.rsc.org | 10.1039/D4CP01711K |
| F Ancilotto, M Barranco, M Pi | Breakup of quantum liquid filaments into droplets | 2023 | APS | 10.1103/PhysRevA.107.063312 |
| M Pi, F Ancilotto, M Barranco, SL Butler, JM Escartín | Self-sustained deformable rotating liquid He cylinders: The pure normal fluid and superfluid cases | 2023 | APS | 10.1103/PhysRevB.108.054524 |
| L Ben Ltaief, K Sishodia, S Mandal, S De… | Efficient indirect interatomic coulombic decay induced by photoelectron impact excitation in large pure helium nanodroplets | 2024 | APS | 10.1103/PhysRevLett.131.023001 |
| B Bastian, JD Asmussen, LB Ltaief, HB Pedersen… | Observation of interatomic Coulombic decay induced by double excitation of helium in nanodroplets | 2024 | APS | 10.1103/PhysRevLett.132.233001 |
| M Kappe, P Martini, A Schiller, E Gruber, F Zappa… | Spectroscopy of helium-tagged anions | 2024 | APS | 10.1103/PhysRevResearch.6.L012045 |
| L Ben Ltaief, K Sishodia, R Richter, B Bastian… | Spectroscopically resolved resonant interatomic Coulombic decay in photoexcited large He nanodroplets | 2024 | APS | 10.1103/PhysRevResearch.6.013019 |
| A Ngai, K Dulitz, S Hartweg, JC Franz… | Method of kinetic energy reconstruction from time-of-flight mass spectra | 2024 | pubs.aip.org | 10.1063/5.0201425 |
| A Alberini, T Fornaro, C García-Florentino… | Investigating the stability of aromatic carboxylic acids in hydrated magnesium sulfate under UV irradiation to assist detection of organics on Mars | 2024 | nature.com | 10.1038/s41598-024-66669-8 |
| JD Aguilera, D Arranz, A Peña, P Marín… | Real-time monitoring of breath biomarkers using magnonic wireless sensor based on magnetic nanoparticles | 2023 | Elsevier | 10.1016/j.sbsr.2024.100629 |
| L Zdražil, Z Baďura, M Langer, S Kalytchuk, D Panáček… | Magnetic polaron states in photoluminescent carbon dots enable hydrogen peroxide photoproduction | 2024 | Wiley Online Library | 10.1002/smll.202206587 |
| MP de Lara‐Castells | An Ab Initio Journey toward the Molecular‐Level Understanding and Predictability of Subnanometric Metal Clusters | 2024 | Wiley Online Library | 10.1002/sstr.202400147 |
| JMC Marques, FV Prudente | Structure and Thermodynamics of Li+Arn Clusters beyond the Second Solvation Shell | 2024 | mdpi.com | 10.3390/sym16020229 |
| H Ye, S Alessandrini, C Puzzarini | 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 | 2024 | iopscience.iop.org | 10.3847/1538-4357/ad11dd |
| JG de la Concepción, C Cavallotti… | Relevance of the P+ O2 Reaction for PO Formation in Astrochemical Environments: Electronic Structure Calculations and Kinetic Simulations | 2024 | iopscience.iop.org | 10.3847/1538-4357/ad1ffa |
| L Bizzocchi, F Tonolo, BM Giuliano… | Millimeter to THz Spectroscopy of HC18O+ and HC17O+: Accurate Rest Frequencies for Astrophysical Studies | 2024 | iopscience.iop.org | 10.3847/1538-4357/ad5007 |
| M Gatchell, N Florin, S Indrajith… | Stability of C59 Knockout Fragments from Femtoseconds to Infinity | 2023 | iopscience.iop.org | 10.3847/1538-4357/ad3930 |
| R Yanes-Rodríguez, R Rodríguez-Segundo… | Computational molecular dynamics simulations of cationic alkali dimers solvated in He clusters: the Li case | 2023 | Springer | 10.1140/epjd/s10053-023-00691-9 |
| F Ancilotto, M Barranco, M Pi | Nanoscopic jets and filaments of superfluid 4He at zero temperature: A DFT study | 2024 | pubs.aip.org | 10.1063/5.0143399 |
| F Charfeddine, A Zanchet, O Yazidi, CA Cuevas… | Photodissociation of the CH2Br radical: A theoretical study | 2024 | pubs.aip.org | 10.1063/5.0187546 |
| R Farris, BV Merinov, A Bruix… | Effects of Zr dopants on properties of PtNi nanoparticles for ORR catalysis: A DFT modeling | 2024 | pubs.aip.org | 10.1063/5.0193848 |
| E García-Alfonso, M Barranco… | Time-resolved solvation of alkali ions in superfluid helium nanodroplets | 2024 | pubs.aip.org | 10.1063/5.0143399 |
| A Jaddi, K Marakchi, A Zanchet… | A high-level ab initio study of the photodissociation of acetaldehyde | 2023 | pubs.aip.org | 10.1063/5.0207362 |
| M Melosso, N Jiang, J Gauss… | Hyperfine-resolved spectra of HDS together with a global ro-vibrational analysis | 2023 | pubs.aip.org | 10.1063/5.0148810 |
| K Sillar, I Koppel | Ab Initio Calculation of Thermodynamic Functions for CO2 Adsorption in Metal–Organic Frameworks: Entropic Effects of Lateral Interactions | 2023 | ACS Publications | 10.1021/acs.jpcc.3c02234 |
| K Sillar, A Kundu, J Sauer | Ab Initio Prediction of Adsorption Selectivities for Binary Gas Mixtures on a Heterogeneous Metal–Organic Framework Surface | 2022 | ACS Publications | 10.1021/acs.jpcc.3c02494 |
| M Rybicki, K Sillar, J Sauer | Dual-Site Model for Ab Initio Calculations of Gibbs Free Energies and Enthalpies of Adsorption: Methane in Zeolite Mobile Five (H-MFI) | 2023 | ACS Publications | 10.1021/acs.jpclett.2c03302 |
| P Castro-Latorre, KM Neyman… | Systematic Characterization of Electronic Metal–Support Interactions in Ceria-Supported Pt Particles | 2023 | ACS Publications | 10.1021/acs.jpcc.3c03383 |
| C Puzzarini, R Linguerri, M Hochlaf | Insights into the Molecular Structure and Spectroscopic Properties of HONCO: An Accurate Ab Initio Study | 2024 | ACS Publications | 10.1021/acs.jpca.3c05741 |
| B Pieczyrak, A Bera, K Dilchert… | Adsorption and Visualization of Solvated Na/Br Carbenoids on Ag (111) | 2023 | ACS Publications | 10.1021/acs.jpcc.4c01456 |
| M Monti, G Brancolini, E Coccia, D Toffoli… | The Conformational Dynamics of the Ligands Determines the Electronic Circular Dichroism of the Chiral Au38(SC2H4Ph)24 Cluster | 2024 | ACS Publications | 10.1021/acs.jpclett.2c03923 |
| AM Reider, J Mayerhofer, P Martini… | Mixed Cluster Ions of Magnesium and C60 | 2023 | ACS Publications | 10.1021/acs.jpca.3c06902 |
| JD Asmussen, L Ben Ltaief, K Sishodia… | Dopant ionization and efficiency of ion and electron ejection from helium nanodroplets | 2023 | pubs.aip.org | 10.1063/5.0160171 |
| P D'Antoni, M Medves, D Toffoli… | A Resolution of Identity Technique to Speed up TDDFT with Hybrid Functionals: Implementation and Application to the Magic Cluster Series Au8 n+ 4 (SC6H5) 4 n+ 8 … | 2023 | ACS Publications | 10.1021/acs.jpca.3c05368 |
| E Zerbato, R Farris, G Fronzoni… | Effects of Oxygen Adsorption on the Optical Properties of Ag Nanoparticles | 2023 | ACS Publications | 10.1021/acs.jpca.3c05801 |
| E García-Alfonso, F Ancilotto, M Barranco… | Quantized vortex nucleation in collisions of superfluid nanoscopic helium droplets at zero temperature | 2024 | pubs.aip.org | 10.1063/5.0165820 |
| M Nonne, M Melosso, F Tonolo… | Tracing Prebiotic Molecules: Rotational Spectroscopy of Deuterated Glycolaldehyde and (Z)-1,2-Ethenediol | 2023 | ACS Publications | 10.1021/acs.jpca.4c02533 |
| EM Cabaleiro-Lago, B Fernández… | Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes | 2024 | pubs.aip.org | 10.1063/5.0140668 |
| A Zanchet, O Roncero, E Karabulut, N Solem… | The role of intersystem crossing in the reactive collision of S+ (4S) with H2 | 2024 | pubs.aip.org | 10.1063/5.0214447 |
| S Alessandrini, M Melosso, L Bizzocchi… | The Semiexperimental Approach at Work: Equilibrium Structure of Radical Species | 2023 | ACS Publications | 10.1021/acs.jpca.4c01758 |
| Y Wang, H Kruse, NW Moriarty, MP Waller… | Optimal clustering for quantum refinement of biomolecular structures: Q| R# 4 | 2024 | Springer | 10.1007/s00214-023-03046-0 |
| M Jiménez-Redondo, L Uvarova, P Dohnal… | Overtone Transition 2ν1 of HCO+ and HOC+: Origin, Radiative Lifetime, Collisional Quenching | 2024 | Wiley Online Library | 10.1002/cphc.202400106 |
| J Salem, R Tóbiás, AG Császár… | Temperature‐Dependent Line‐Broadening Effects in CO2 Caused by Ar | 2023 | Wiley Online Library | 10.1002/cphc.202300467 |
| P Pinacho, D Loru, T Šumanovac, M Šekutor… | Increasing complexity in adamantyl thioethers characterized by rotational spectroscopy | 2023 | Wiley Online Library | 10.1002/cphc.202300561 |
| D Buceta, S Huseyinova, M Cuerva… | Stability and Reversible Oxidation of Sub‐Nanometric Cu5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling | 2023 | Wiley Online Library | 10.1002/chem.202301517 |
| F Ancilotto, M Barranco Gómez… | Breakup of quantum liquid filaments | 2023 | diposit.ub.edu | 10.1103/PhysRevA.107.063312 |
| B Fernández, M Pi, MP de Lara-Castells | Superfluid helium droplet-mediated surface-deposition of neutral and charged silver atomic species | 2023 | pubs.rsc.org | 10.1039/D3CP01303K |
| P. Vindel-Zandbergen, D. Kędziera, M. Żółtowski, … | Diamondoid ether clusters in helium nanodroplets | 2023 | pubs.rsc.org | 10.1063/5.0173751 |
| A. M. S. Daría, J.Hernández-Rodríguez, … | Photofragmentation of cyclobutanone at 200 nm: TDDFT vs CASSCF electron diffraction | 2024 | pubs.aip.org | 10.1063/5.0197895 |
| G. Radulova, A. Kapogianni, G. Cholakova, … | Galectin-3 – A novel ligand of complement protein C1q | 2024 | Elsevier | 10.1016/j.ijbiomac.2024.129930 |
| O. McIntosh, C. García-Florentino, T. Fornaro, … | Undecanoic Acid and L-Phenylalanine in Vermiculite: Detection, Characterization, and UV Degradation Studies for Biosignature Identification on Mars | 2024 | liebertpub.com | 10.1089/ast.2023.0088 |
| J. G. de la Concepción, C. Cavallotti, V. Barone, … | Relevance of the P+O2 Reaction for PO Formation in Astrochemical Environments: Electronic Structure Calculations and Kinetic Simulations | 2024 | iopscience.iop.org | 10.3847/1538-4357/ad1ffa |
| C. Puzzarini, S. Alessandrini | Carbamic acid and its dimer: A computational study | 2024 | Wiley Online Library | 10.1002/jcc.27442 |
| M. Upadhyay, M. Meuwly | CO2 and NO2 formation on amorphous solid water | 2024 | Wiley Online Library | 10.1002/cphc.202300467 |
| J. Tennyson, T. Furtenbacher, S. N. Yurchenko, A. G. Császár | Empirical rovibrational energy levels for nitrous oxide | 2024 | Elsevier | 10.1016/j.jqsrt.2024.108902 |
| J. Hernández-Rodríguez, A. M. Santa Daria, M. S. Alquegui, L. González-Sánchez, S. Gómez | Role of dark states and Stokes shift simulations for tetraphenylpyrazine compared to other donor-acceptor photosensitizers | 2024 | Wiley Online Library | 10.1002/cphc.202400563 |
| S. Eltayeb, L. L. Carroll, L. Dippel, M. Mostaghimi, W. Riedel, L. V. Moskaleva, T. Risse | 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 | 2024 | pubs.acs.org | 10.1021/acs.jpcc.4c03959 |
| D. Bain, H. Yuan, A. Pniakowska, A. Hajda, C. Bouanchaud, … | One- and two-photon brightness of proteins interacting with gold. A closer look at gold–insulin conjugates | 2024 | pubs.rsc.org | 10.1039/D4NR01697A |
| M. B. Milosavljević, M. P. Bakulić, … | Enhancing Efficiency of Dye Sensitized Solar Cells by Coinage Metal Doping of Cyanidin-Silver Trimer Hybrids at TiO2 Support Based on Theoretical Study | 2024 | MDPI | 10.3390/nano14121034 |
| H. Fakhouri, M. P. Bakulić, I. Zhang, H. Yuan, … | Ligand impact on reactive oxygen species generation of Au10 and Au25 nanoclusters upon one- and two-photon excitation | 2023 | nature.com | 10.1038/s42004-023-00895-5 |
| Y. Xu, M. Biczysko | Toward the identification of cyano-astroCOMs via vibrational features: benzonitrile as a test case | 2024 | frontiersin.org | 10.3389/fchem.2024.1439194 |
| A. Scognamiglio, K. S. Thalmann, S. Hartweg, … | Non-adiabatic electronic relaxation of tetracene from its brightest singlet excited state | 2024 | pubs.aip.org | 10.1063/5.0214006 |
| R. Xu, Z. Jiang, Q. Yang, J. Bloino, M. Biczysko | Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers | 2024 | Wiley Online Library | 10.1002/jcc.27377 |
| I. R. Sola and A. García-Vela | Absolute control over the quantum yield of a photodissociation reaction mediated by nonadiabatic couplings | 2024 | pubs.rsc.org | 10.1039/d4sc03235g |
| E. Klimesová, A. Hult Roos, Z. Hoque, N. Smijesh, R. J. Squibb, … | Update on MAC End-Station at ELI Beamlines Facility | 2024 | appol.ifpan.edu.pl | 10.12693/APhysPolA.145.118 |
| T. Roongcharoen, G. Conter, L. Sementa, G. Melani, A. Fortunelli | Machine-Learning-Accelerated DFT Conformal Sampling of Catalytic Processes | 2024 | pubs.acs.org | 10.1021/acs.jctc.4c00643G |
| Conter, S. Monti, G. Barcaro, W. A. Goddard III, A. Fortunelli | Functionalized Amorphous Carbon Materials via Reactive Molecular Dynamics Simulations | 2024 | pubs.acs.org | 10.1021/acsami.4c06527A |
| Krzemińska, M. Biczysko, K. Pernal, M. Hapka | Anisole–Water and Anisole–Ammonia Complexes in Ground and Excited (S1) States: A Multiconfigurational Symmetry-Adapted Perturbation Theory (SAPT) Study | 2024 | pubs.acs.org | 10.1021/acs.jpca.4c04928 |
Publicationskatarzyna2024-10-10T16:02:20+02:00
