Publications

How to acknowledge COST funding?

Please remember that all print and online publications: series, special issues, scientific papers, posters, brochures etc. should include the following:

This article/publication is based upon work from COST Action CA18212 - Molecular Dynamics in the GAS phase (MD-GAS), supported by COST (European Cooperation in Science and Technology).


Publications acknowledging COST MD-GAS Action CA18212

Will be continously updated.
Publications acknowledging COST MD-GAS Action:
  • Henning Zettergren*, Alicja Domaracka, Thomas Schlathölter, et al., “Roadmap on dynamics of molecules and clusters in the gas phase” The European Physical Journal D, vol. 75, 125 (May 11 2021).
    [Bibtex]
    
    @article{
    	author = {Henning Zettergren*, Alicja Domaracka, Thomas Schlathölter, et al.},
    	title = {Roadmap on dynamics of molecules and clusters in the gas phase},
    	journal = {The European Physical Journal D},
    	volume = {75},
    	number = {125},
    	abstract = {},
    	year = {2021},
    	type= {Article},
    }
  • Xin Wang, Sivasudhan Rathnachalam, Klaas Bijlsma,Wen Li, Ronnie Hoekstra, Markus Kubin, Martin Timm, Bernd von Issendorff, Vicente Zamudio-Bayer, J. Tobias Lau, Shirin Faraji and Thomas Schlathölter, “Site-selective soft X-ray absorption as a tool to study protonation and electronic structure of gas-phase DNA” Physical Chemistry Chemical Physics, vol. 23, 11900-11906 (May 10 2021).
    [Bibtex]
    
    @article{
    	author = {Xin Wang, Sivasudhan Rathnachalam, Klaas Bijlsma,Wen Li, Ronnie Hoekstra, Markus Kubin,  Martin Timm,  Bernd von Issendorff, Vicente Zamudio-Bayer,  J. Tobias Lau, Shirin Faraji  and  Thomas Schlathölter},
    	title = {Site-selective soft X-ray absorption as a tool to study protonation and electronic structure of gas-phase DNA},
    	journal = {Physical Chemistry Chemical Physics},
    	volume = {23},
    	number = {11900-11906},
    	abstract = {The conformation and the electronic structure of gas-phase oligonucleotides depends strongly on the protonation site. 5′-d(FUAG) can either be protonated at the A-N1 or at the G-N7 position. We have stored protonated 5′-d(FUAG) cations in a cryogenic ion trap held at about 20 K. To identify the protonation site and the corresponding electronic structure, we have employed soft X-ray absorption spectroscopy at the nitrogen K-edge. The obtained spectra were interpreted by comparison to time-dependent density functional theory calculations using a short-range exchange correlation functional. Despite the fact that guanine has a significantly higher proton affinity than adenine, the agreement between experiment and theory is better for the A-N1 protonated system. Furthermore, an inverse site sensitivity is observed in which the yield of the nucleobase fragments that contain the absorption site appears substantially reduced, which could be explained by non-statistical fragmentation processes, localized on the photoabsorbing nucleobase.},
    	year = {2021},
    	type= {Article, selected as  2021 PCCP HOT Article},
    }
  • Felix Laimer, Fabio Zappa, Paul Scheier, and Michael Gatchell, “Multiply Charged Helium Droplet Anions” Chemistry–A European Journal, vol. 27, 25 (2021/05/03).
    [Bibtex]
    
    @article{
    	author = {Felix Laimer, Fabio Zappa, Paul Scheier, and Michael Gatchell},
    	title = {Multiply Charged Helium Droplet Anions},
    	journal = {Chemistry–A European Journal},
    	volume = {27},
    	number = {25},
    	abstract = {The detection of multiply charged helium droplet anions is reported for the first time. By ionizing droplets of superfluid helium with low energy electrons (up to 25 eV), it was possible to produce droplets containing up to five negative charges, which remain intact on the timescale of the experiment. The appearance sizes for different charge states are determined and are found to be orders of magnitude larger than for the equivalent cationic droplets, starting at 4 million He atoms for dianions. Droplets with He*− as charge carriers show signs of being metastable, but this effect is quenched by the pickup of water molecules.},
    	year = {2021},
    	type= {Article},
    }
  • Néstor F. Aguirre, Sergio Díaz-Tendero, Paul-Antoine Hervieux, Manuel Alcamí, Marin Chabot, Karine Béroff & Fernando Martín , “Charge and energy sharing in the fragmentation of astrophysically relevant carbon clusters” Theoretical Chemistry Accounts, vol. 140, (2021).
    [Bibtex]
    
    @article{
    	author = {Néstor F. Aguirre, Sergio Díaz-Tendero, Paul-Antoine Hervieux, Manuel Alcamí, Marin Chabot, Karine Béroff & Fernando Martín },
    	title = {Charge and energy sharing in the fragmentation of astrophysically relevant carbon clusters},
    	journal = {Theoretical Chemistry Accounts},
    	volume = {140},
    	number = {},
    	abstract = {The breakup of a molecule following a fast collision with an atom in gas phase can be understood as resulting from two steps. In the first step, the atom transfers energy to the molecule, which is thus electronically and vibrationally excited. In the second step, the molecule decays leading to different fragments, while the initial charge, energy, and angular momentum are conserved. Here, we demonstrate that, by maximizing the entropy of the system under these conservation laws, it is possible to reproduce the fragmentation yields resulting from collision experiments. In particular, our model is applied to investigate fragmentation of excited neutral and singly charged carbon clusters and mono-hydrogenated carbon clusters. These species are commonly exposed to energetic ionizing radiation in the interstellar medium, so understanding the key aspects of their fragmentation, in particular the way energy and charge are shared in the process, can be relevant to get a deeper insight on the evolution of carbonaceous species in the universe.},
    	year = {2021},
    	type= {Article},
    }
  • Fernando Aguilar-Galindo, Andrey G. Borisov, and Sergio Díaz-Tendero*, “Ultrafast Dynamics of Electronic Resonances in Molecules Adsorbed on Metal Surfaces: A Wave Packet Propagation Approach” Journal of Chemical Theory and Computation, vol. 17 (2), 639-654 (2021).
    [Bibtex]
    
    @article{
    	author = {Fernando Aguilar-Galindo, Andrey G. Borisov, and Sergio Díaz-Tendero*},
    	title = {Ultrafast Dynamics of Electronic Resonances in Molecules Adsorbed on Metal Surfaces: A Wave Packet Propagation Approach},
    	journal = {Journal of Chemical Theory and Computation},
    	volume = {17 (2)},
    	number = {639-654},
    	abstract = {We present a wave packet propagation-based method to study the electron dynamics in molecular species in the gas phase and adsorbed on metal surfaces. It is a very general method that can be employed to any system where the electron dynamics is dominated by an active electron and the coupling between the discrete and continuum electronic states is of importance. As an example, one can consider resonant moleculesurface electron transfer or molecular photoionization. Our approach is based on a computational strategy allowing incorporating ab initio inputs from quantum chemistry methods, such as density functional theory, HartreeFock, and coupled cluster. Thus, the electronic structure of the molecule is fully taken into account. The electron wave function is represented on a three-dimensional grid in spatial coordinates, and its temporal evolution is obtained from the solution of the time-dependent Schrdinger equation. We illustrate our method with an example of the electron dynamics of anionic states localized on organic molecules adsorbed on metal surfaces. In particular, we study resonant charge transfer from the ?* orbitals of three vinyl derivatives (acrylamide, acrylonitrile, and acrolein) adsorbed on a Cu(100) surface. Electron transfer between these lowest unoccupied molecular orbitals and the metal surface is extremely fast, leading to a decay of the population of the molecular anion on the femtosecond timescale. We detail how to analyze the time-dependent electronic wave function in order to obtain the relevant information on the system: the energies and lifetimes of the molecule-localized quasistationary states, their resonant wavefunctions, and the population decay channels. In particular, we demonstrate the effect of the electronic structure of the substrate on the energy and momentum distribution of the hot electrons injected into the metal by the decaying molecular resonance.},
    	year = {2021},
    	type= {Article},
    }
  • Ewa Erdmann, Néstor F. Aguirre, Suvasthika Indrajith, Jacopo Chiarinelli, Alicja Domaracka, Patrick Rousseau, Bernd A. Huber, Paola Bolognesi, Robert Richter, Lorenzo Avaldi, Sergio Díaz-Tendero, Manuel Alcamí and Marta Łabuda*, “A general approach to study molecular fragmentation and energy redistribution after an ionizing event” Physical Chemistry Chemical Physics, vol. 23, 1859-1867 (2021).
    [Bibtex]
    
    @article{
    	author = {Ewa Erdmann, Néstor F. Aguirre, Suvasthika Indrajith, Jacopo Chiarinelli, Alicja Domaracka, Patrick Rousseau, Bernd A. Huber, Paola Bolognesi, Robert Richter, Lorenzo Avaldi, Sergio Díaz-Tendero, Manuel Alcamí and Marta Łabuda*},
    	title = {A general approach to study molecular fragmentation and energy redistribution after an ionizing event},
    	journal = {Physical Chemistry Chemical Physics},
    	volume = {23},
    	number = {1859-1867},
    	abstract = {We propose to combine quantum chemical calculations, statistical mechanical methods, and photoionization and particle collision experiments to unravel the redistribution of internal energy of the furan cation and its dissociation pathways. This approach successfully reproduces the relative intensity of the different fragments as a function of the internal energy of the system in photoelectronphotoion coincidence experiments and the different mass spectra obtained when ions ranging from Ar+ to Xe25+ or electrons are used in collision experiments. It provides deep insights into the redistribution of the internal energy in the ionized molecule and its influence on the dissociation pathways and resulting charged fragments. The present pilot study demonstrates the efficiency of a statistical exchange of excitation energy among various degrees of freedom of the molecule and proves that the proposed approach is mature to be extended to more complex systems.},
    	year = {2021},
    	type= {Article},
    }
  • Majdi Hochlaf,* Roberto Linguerri, Mohamed Cheraki, Tarek Ayari, Ridha Ben Said,* Raimund Feifel, and Gilberte Chambaud*, “S2O2q+ (q = 0, 1, and 2) Molecular Systems: Characterization and Atmospheric Planetary Implications” The Journal of Physical Chemistry A, vol. 125, 9 (2021).
    [Bibtex]
    
    @article{
    	author = {Majdi Hochlaf,* Roberto Linguerri, Mohamed Cheraki, Tarek Ayari, Ridha Ben Said,* Raimund Feifel,
    and Gilberte Chambaud*},
    	title = {S2O2q+ (q = 0, 1, and 2) Molecular Systems: Characterization and
    Atmospheric Planetary Implications},
    	journal = {The Journal of Physical Chemistry A},
    	volume = {125},
    	number = {9},
    	abstract = {We use accurate ab initio methodologies at the coupled cluster level ((R)CCSD(T)) and its explicitly correlated version ((R)CCSD(T)-F12) to investigate the electronic structure, relative stability, and spectroscopy of the stable isomers of the [S2O2] system and of some of its cations and dications, with a special focus on the most relevant isomers that could be involved in terrestrial and planetary atmospheres. This work identifies several stable isomers (10 neutral, 8 cationic, and 5 dicationic), including trigonal-OSSO, cis-OSSO, and cyc-OSSO. For all these isomers, we calculated geometric parameters, fragmentation energies, and simple and double ionization energies of the neutral species. Several structures are identified for the first time, especially for the ionic species. Computations show that in addition to cis-OSSO and trans-OSSO proposed for the absorption in the near-UV spectrum of the Venusian atmosphere other S2O2, S2O2+, and S2O22+ species may contribute. Moreover, the characterization of the stability of singly and doubly charged S2O2 entities can also be used for their identification by mass spectrometry and UV spectroscopy in the laboratory or in planetary atmospheres. In sum, the quest for the main UV absorber in Venus atmosphere is not over, since the physical chemistry of sulfur oxides in Venus atmosphere is far from being understood.},
    	year = {2021},
    	type= {Article},
    }
  • Emanuele Marsili, Antonio Prlj, Basile F. E. Curchod, “Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules” Physical Chemistry and Chemical Physics, vol. 23, 12945 (2021).
    [Bibtex]
    
    @article{
    	author = {Emanuele Marsili, Antonio Prlj, Basile F. E. Curchod},
    	title = {Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules},
    	journal = {Physical Chemistry and Chemical Physics},
    	volume = {23},
    	number = {12945},
    	abstract = {Several electronic-structure methods are available to study the photochemistry and photophysics of organic molecules. Among them, ADC(2) stands as a sweet spot between computational efficiency and accuracy. As a result, ADC(2) has recently seen its number of applications booming, in particular to unravel the deactivation pathways and photodynamics of organic molecules. Despite this growing success, we demonstrate here that care has to be taken when studying the nonradiative pathways of carbonyl- containing molecules, as ADC(2) appears to suffer from a systematic flaw.},
    	year = {2021},
    	type= {Communication},
    }
  • Yorick Lassmann, Basile F. E. Curchod, “AIMSWISS – Ab initio multiple spawning with informed stochastic selections” Journal of Chemical Physics, vol. 154, 211106 (2021).
    [Bibtex]
    
    @article{
    	author = {Yorick Lassmann, Basile F. E. Curchod},
    	title = {AIMSWISS – Ab initio multiple spawning with informed stochastic selections},
    	journal = {Journal of Chemical Physics},
    	volume = {154},
    	number = {211106},
    	abstract = {Ab initio multiple spawning (AIMS) offers a reliable strategy to describe the excited-state dynamics and nonadiabatic processes of molecular systems. AIMS represents nuclear wavefunctions as linear combinations of traveling, coupled Gaussians called trajectory basis functions (TBFs) and uses a spawning algorithm to increase as needed the size of this basis set during nonadiabatic transitions. While the success of AIMS resides in this spawning algorithm, the dramatic increase in TBFs generated by multiple crossings between electronic states can rapidly lead to intractable dynamics. In this Communication, we introduce a new flavor of AIMS, coined ab initio multiple spawning with informed stochastic selections (AIMSWISS), which proposes a parameter-free strategy to beat the growing number of TBFs in an AIMS dynamics while preserving its accurate description of nonadiabatic transitions. The performance of AIMSWISS is validated against the photodynamics of ethylene, cyclopropanone, and fulvene. This technique, built upon the recently developed stochastic-selection AIMS, is intended to serve as a computationally affordable starting point for multiple spawning simulations.},
    	year = {2021},
    	type= {Communication},
    }
  • P. Rousseau*, D.G. Piekarski, M. Capron, A. Domaracka, L. Adoui, F. Martín, M. Alcamí, S. Díaz-Tendero* and B.A. Huber, “Polypeptide formation in clusters of β-alanine amino acids by single ion impact” Nature Communications, vol. 11, 3818 (2020).
    [Bibtex]
    
    @article{
    	author = {P. Rousseau*, D.G. Piekarski, M. Capron, A. Domaracka, L. Adoui, F. Martín, M. Alcamí, S. Díaz-Tendero* and B.A. Huber},
    	title = {Polypeptide formation in clusters of β-alanine amino acids by single ion impact},
    	journal = {Nature Communications},
    	volume = {11},
    	number = {3818},
    	abstract = {The formation of peptide bonds by energetic processing of amino acids is an important step towards the formation of biologically relevant molecules. As amino acids are present in space, scenarios have been developed to identify the roots of life on Earth, either by processes occurring in outer space or on Earth itself. We study the formation of peptide bonds in single collisions of low-energy He2+ ions (α-particles) with loosely bound clusters of β-alanine molecules at impact energies typical for solar wind. Experimental fragmentation mass spectra produced by collisions are compared with results of molecular dynamics simulations and an exhaustive exploration of potential energy surfaces. We show that peptide bonds are efficiently formed by water molecule emission, leading to the formation of up to tetrapeptide. The present results show that a plausible route to polypeptides formation in space is the collision of energetic ions with small clusters of amino acids.},
    	year = {2021},
    	type= {Article},
    }
  • Mauro Satta, Antonella Cartoni, Daniele Catone, Mattea Carmen Castrovilli, Paola Bolognesi, Nicola Zema, and Lorenzo Avaldi, “The Reaction of Sulfur Dioxide Radical Cation with Hydrogen and its Relevance in Solar Geoengineering Models” ChemPhysChem, vol. 21, 1-12 (2020).
    [Bibtex]
    
    @article{
    	author = {Mauro Satta, Antonella Cartoni, Daniele Catone, Mattea Carmen Castrovilli, Paola
    Bolognesi, Nicola Zema, and Lorenzo Avaldi},
    	title = {The Reaction of Sulfur Dioxide Radical
    Cation with Hydrogen and its Relevance in Solar Geoengineering Models},
    	journal = {ChemPhysChem},
    	volume = {21},
    	number = {1-12},
    	abstract = {SO2 has been proposed in solar geoengineering as a precursor of H2SO4 aerosol, a cooling agent active in the stratosphere to contrast climate change. Atmospheric ionization sources can ionize SO2 into excited states of urn:x-wiley:14394235:media:cphc202000194:cphc202000194-math-0001 , which quickly reacts with trace gases in the stratosphere. In this work we explore the reaction of urn:x-wiley:14394235:media:cphc202000194:cphc202000194-math-0002 with urn:x-wiley:14394235:media:cphc202000194:cphc202000194-math-0003 excited by tunable synchrotron radiation, leading to urn:x-wiley:14394235:media:cphc202000194:cphc202000194-math-0004 (urn:x-wiley:14394235:media:cphc202000194:cphc202000194-math-0005 ), where H contributes to O3 depletion and OH formation. Density Functional Theory and Variational Transition State Theory have been used to investigate the dynamics of the title barrierless and exothermic reaction. The present results suggest that solar geoengineering models should test the reactivity of urn:x-wiley:14394235:media:cphc202000194:cphc202000194-math-0006 with major trace gases in the stratosphere, such as H2 since this is a relevant channel for the OH formation during the nighttime when there is not OH production by sunlight. OH oxides SO2, triggering the chemical reactions leading to H2SO4 aerosol.},
    	year = {2021},
    	type= {Article},
    }
  • Anna Rita Casavola, Antonella Cartoni*, Mattea Carmen Castrovilli, Stefano Borocci, Paola Bolognesi, Jacopo Chiarinelli, Daniele Catone, and Lorenzo Avaldi, “VUV Photofragmentation of Chloroiodomethane: The Iso-CH2I–Cl and Iso-CH2Cl–I Radical Cation Formation” J. Phys. Chem. A, vol. , (2020).
    [Bibtex]
    
    @article{
    	author = {Anna Rita Casavola, Antonella Cartoni*, Mattea Carmen Castrovilli, Stefano Borocci, Paola Bolognesi, Jacopo Chiarinelli, Daniele Catone, and Lorenzo Avaldi},
    	title = {VUV Photofragmentation of Chloroiodomethane: The Iso-CH2I–Cl and Iso-CH2Cl–I Radical Cation Formation},
    	journal = {J. Phys. Chem. A},
    	volume = {},
    	number = {},
    	abstract = {Dihalomethanes XCH2Y (X and Y = F, Cl, Br, and I) are a class of compounds involved in several processes leading to the release of halogen atoms, ozone consumption, and aerosol particle formation. Neutral dihalomethanes have been largely studied, but chemical physics properties and processes involving their radical ions, like the pathways of their decomposition, have not been completely investigated. In this work the photodissociation dynamics of the ClCH2I molecule has been explored in the photon energy range 921 eV using both VUV rare gas discharge lamps and synchrotron radiation. The experiments show that, among the different fragment ions, CH2I+ and CH2Cl+, which correspond to the Cl- and I-losses, respectively, play a dominant role. The experimental ionization energy of ClCH2I and the appearance energies of the CH2I+ and CH2Cl+ ions are in agreement with the theoretical results obtained at the MP2/CCSD(T) level of theory. Computational investigations have been also performed to study the isomerization of geminal [ClCH2I]+ into the iso-chloroiodomethane isomers: [CH2ICl]+ and [CH2ClI]+.},
    	year = {2021},
    	type= {Article},
    }
  • Gao-Lei Hou, Endre Faragó, Dániel Buzsáki, László Nyulászi, Tibor Höltzl, Ewald Janssens, “Observation of the Reaction Intermediates of Methanol Dehydrogenation by Cationic Vanadium Clusters” Angewandte Chemie International Edition , vol. 60, 9 (2020).
    [Bibtex]
    
    @article{
    	author = {Gao-Lei Hou, Endre Faragó, Dániel Buzsáki, László Nyulászi, Tibor Höltzl, Ewald Janssens},
    	title = {Observation of the Reaction Intermediates of Methanol Dehydrogenation by Cationic Vanadium Clusters},
    	journal = {Angewandte Chemie International Edition
    },
    	volume = {60},
    	number = {9},
    	abstract = {A mass spectrometric study of the reactions of vanadium cationic clusters with methanol in a low?pressure collision cell is reported. For comparison, the reaction of methanol with cobalt cationic clusters was studied. For vanadium, the main reaction products are fully dehydrogenated species, and partial dehydrogenation and non?dehydrogenation species are observed as minors, for which the relative intensities increase with cluster size and also at low cluster source temperature cooled by liquid nitrogen; no dehydrogenation products were observed for cobalt clusters. Quantum chemical calculations explored the reaction pathways and revealed that the fully dehydrogenation products of the reaction between Vn+ and methanol are Vn(C)(O)+, in which C and O are separated owing to the high oxophilicity of vanadium. The partial dehydrogenation and non?dehydrogenation species were verified to be reaction intermediates along the reaction pathway, and their most probable structures were proposed.},
    	year = {2021},
    	type= {Article},
    }
Relevant publications from participants in COST MD-GAS Action:
  • Sylvain Maclot, Jan Lahl, Jasper Peschel, Hampus Wikmark, Piotr Rudawski, Fabian Brunner, Hélène Coudert-Alteirac, Suvasthika Indrajith, Bernd A. Huber, Sergio Díaz-Tendero, Néstor F. Aguirre, Patrick Rousseau and Per Johnsson, “Dissociation dynamics of the diamondoid adamantane upon photoionization by XUV femtosecond pulses” Scientific Reports, vol. 10, 2884 (2020).
    [Bibtex]
    
    @article{
    	author = {Sylvain Maclot, Jan Lahl, Jasper Peschel, Hampus Wikmark, Piotr Rudawski, Fabian Brunner, Hélène Coudert-Alteirac, Suvasthika Indrajith, Bernd A. Huber, Sergio Díaz-Tendero, Néstor F. Aguirre, Patrick Rousseau and Per Johnsson},
    	title = {Dissociation dynamics of the diamondoid adamantane upon photoionization by XUV femtosecond pulses},
    	journal = {Scientific Reports},
    	volume = {10},
    	number = {2884},
    	abstract = {This work presents a photodissociation study of the diamondoid adamantane using extreme ultraviolet femtosecond pulses. The fragmentation dynamics of the dication is unraveled by the use of advanced ion and electron spectroscopy giving access to the dissociation channels as well as their energetics. To get insight into the fragmentation dynamics, we use a theoretical approach combining potential energy surface determination, statistical fragmentation methods and molecular dynamics simulations. We demonstrate that the dissociation dynamics of adamantane dications takes place in a two-step process: barrierless cage opening followed by Coulomb repulsion-driven fragmentation.},
    	year = {2021},
    	type= {Article},
    }
  • Xiang Huang, Juan-Pablo Aranguren, Johannes Ehrmaier, Jennifer A. Noble, Weiwei Xie, Andrzej L. Sobolewski, Claude Dedonder-Lardeux, Christophe Jouvet and Wolfgang Domcke, “Photoinduced water oxidation in pyrimidine–water clusters: a combined experimental and theoretical study” Physical Chemistry Chemical Physics, vol. 22, 12502-12514 (2020).
    [Bibtex]
    
    @article{
    	author = {Xiang Huang, Juan-Pablo Aranguren, Johannes Ehrmaier, Jennifer A. Noble, Weiwei Xie,
    Andrzej L. Sobolewski, Claude Dedonder-Lardeux, Christophe Jouvet and Wolfgang
    Domcke},
    	title = {Photoinduced water oxidation in pyrimidine–water clusters: a combined
    experimental and theoretical study},
    	journal = {Physical Chemistry Chemical Physics},
    	volume = {22},
    	number = {12502-12514},
    	abstract = {The photocatalytic oxidation of water with molecular or polymeric N-heterocyclic chromophores is a topic of high current interest in the context of artificial photosynthesis, that is, the conversion of solar energy to clean fuels. Hydrogen-bonded clusters of N-heterocycles with water molecules in a molecular beam are simple model systems for which the basic mechanisms of photochemical water oxidation can be studied under well-defined conditions. In this work, we explored the photoinduced H-atom transfer reaction in pyrimidinewater clusters yielding pyrimidinyl and hydroxyl radicals with laser spectroscopy, mass spectrometry and trajectory-based ab initio molecular dynamics simulations. The oxidation of water by photoexcited pyrimidine is unequivocally confirmed by the detection of the pyrimidinyl radical. The dynamics simulations provide information on the time scales and branching ratios of the reaction. While relaxation to local minima of the S1 potential-energy surface is the dominant reaction channel, the H-atom transfer reaction occurs on ultrafast time scales (faster than about 100 fs) with a branching ratio of a few percent.},
    	year = {2021},
    	type= {Article},
    }
  • Haiwang Yong, Nikola Zotev, Jennifer M. Ruddock, Brian Stankus, Mats Simmermacher, Andrés Moreno Carrascosa, Wenpeng Du, et al., “Observation of the Molecular Response to Light upon Photoexcitation” Nature Communications, vol. 11, 1 (2020).
    [Bibtex]
    
    @article{
    	author = {Haiwang Yong, Nikola Zotev, Jennifer M. Ruddock, Brian Stankus, Mats Simmermacher,
    Andrés Moreno Carrascosa, Wenpeng Du, et al.},
    	title = {Observation of the Molecular Response to Light upon Photoexcitation},
    	journal = {Nature Communications},
    	volume = {11},
    	number = {1},
    	abstract = {When a molecule interacts with light, its electrons can absorb energy from the electromagnetic field by rapidly rearranging their positions. This constitutes the first step of photochemical and photophysical processes that include primary events in human vision and photosynthesis. Here, we report the direct measurement of the initial redistribution of electron density when the molecule 1,3-cyclohexadiene (CHD) is optically excited. Our experiments exploit the intense, ultrashort hard x-ray pulses of the Linac Coherent Light Source (LCLS) to map the change in electron density using ultrafast x-ray scattering. The nature of the excited electronic state is identified with excellent spatial resolution and in good agreement with theoretical predictions. The excited state electron density distributions are thus amenable to direct experimental observation.},
    	year = {2021},
    	type= {Article},
    }
  • Gustav Eklund, Jon Grumer, Stefan Rosén, MingChao Ji, Najeeb Punnakayathil, Anders Källberg, Ansgar Simonsson, Richard D. Thomas, Mark H. Stockett, Peter Reinhed, Patrik Löfgren, Mikael Björkhage, Mikael Blom, Paul S. Barklem, Henrik Cederquist, Henning Zettergren, and Henning T. Schmidt, “Cryogenic merged-ion-beam experiments in DESIREE: Final-state-resolved mutual neutralization of Li+ and D” Physical Review A, vol. 103, 012823 (2020).
    [Bibtex]
    
    @article{
    	author = {Gustav Eklund, Jon Grumer, Stefan Rosén, MingChao Ji, Najeeb Punnakayathil, Anders Källberg, Ansgar Simonsson, Richard D. Thomas, Mark H. Stockett, Peter Reinhed, Patrik Löfgren, Mikael Björkhage, Mikael Blom, Paul S. Barklem, Henrik Cederquist, Henning Zettergren, and Henning T. Schmidt},
    	title = {Cryogenic merged-ion-beam experiments
    in DESIREE: Final-state-resolved mutual neutralization of Li+ and D},
    	journal = {Physical Review A},
    	volume = {103},
    	number = {012823},
    	abstract = {We have developed an experimental technique to study charge- and energy-flow processes in sub-eV collisions between oppositely charged, internally cold, ions of atoms, molecules, and clusters. Two ion beams are stored in separate rings of the cryogenic ion-beam storage facility DESIREE, and merged in a common straight section where a set of biased drift tubes is used to control the center-of-mass collision energy locally in fine steps. Here, we present measurements on mutual neutralization between Li+ and D? where a time-sensitive imaging-detector system is used to measure the three-dimensional distance between the neutral Li and D atoms as they reach the detector. This scheme allows for direct measurements of kinetic-energy releases, and here it reveals separate populations of the 3s state and the (3p+3d) states in neutral Li while the D atom is left in its ground state 1s. The branching fraction of the 3s final state is easured to be 57.80.7% at a center-of-mass collision energy of 7813 meV. The technique paves the way for studies of charge-, energy-, and mass-transfer reactions in single collisions involving molecular and cluster ions in well-defined quantum states.},
    	year = {2021},
    	type= {Article},
    }
  • Cate S. Anstöter, Golda Mensa-Bonsu, Pamir Nag, Miloš Ranković, Ragesh Kumar T. P., Anton N. Boichenko, Anastasia V. Bochenkova, Juraj Fedor, Jan R. R. Verlet, “Mode-Specific Vibrational Autodetachment Following Excitation of Electronic Resonances by Electrons and Photons” Physical Review Letters, vol. 124, 203401 (2020).
    [Bibtex]
    
    @article{
    	author = {Cate S. Anstöter, Golda Mensa-Bonsu, Pamir Nag, Miloš Ranković, Ragesh Kumar T. P., Anton N. Boichenko, Anastasia V. Bochenkova, Juraj Fedor, Jan R. R. Verlet},
    	title = {Mode-Specific Vibrational Autodetachment Following Excitation of Electronic
    Resonances by Electrons and Photons},
    	journal = {Physical Review Letters},
    	volume = {124},
    	number = {203401},
    	abstract = {Electronic resonances commonly decay via internal conversion to vibrationally hot anions and subsequent statistical electron emission. We observed vibrational structure in such an emission from the nitrobenzene anion, in both the 2D electron energy loss and 2D photoelectron spectroscopy of the neutral and anion, respectively. The emission peaks could be correlated with calculated nonadiabatic coupling elements for vibrational modes to the electronic continuum from a nonvalence dipole-bound state. This autodetachment mechanism via a dipole-bound state is likely to be a common feature in both electron and photoelectron spectroscopies.},
    	year = {2021},
    	type= {Article},
    }
  • Johan van der Tol and Ewald Janssens, “Size-dependent velocity distributions and temperatures of metal clusters in a helium carrier gas” Physical Review A, vol. 102, 022806 (2020).
    [Bibtex]
    
    @article{
    	author = {Johan van der Tol and Ewald Janssens},
    	title = {Size-dependent velocity distributions and
    temperatures of metal clusters in a helium carrier gas},
    	journal = {Physical Review A},
    	volume = {102},
    	number = {022806},
    	abstract = {Combining a laser vaporization cluster source, a velocity scan system, and a time-of-flight mass spectrometer, we measured velocity distributions of few-atom cobalt clusters ( Co n ,   n = 6 – 60 ) suspended in a helium carrier gas and expanded into vacuum. The velocity distributions provide information about the cluster size dependence of the translational temperature, flow velocity, and velocity slip with respect to the helium carrier gas. The system of clusters in a carrier gas is found to violate the equipartition theorem. Although the clusters in the expansion do not thermalize with the helium gas, they do experience significant, size-dependent internal cooling. While expanding into vacuum, the clusters collide, at least a couple of hundred times, superelastically with the carrier gas, thereby transferring internal vibrational energy into self-acceleration and increasing the flow velocity of the gas as a whole. It is also demonstrated that the proposed velocity distribution measurements can be used to test whether a source produces thermalized clusters.},
    	year = {2021},
    	type= {Article},
    }
  • Dariusz G. Piekarski, Pascal Steinforth, Melania Gómez-Martínez, Julia Bamberger, Florian Ostler, Monika Schönhoff, Olga García Mancheño, “Insight into the Folding and Cooperative Multi‐Recognition Mechanism in Supramolecular Anion‐Binding Catalysis” Chemistry A European Journal, vol. 26, 72 (03.09.2020).
    [Bibtex]
    
    @article{
    	author = {Dariusz G. Piekarski, Pascal Steinforth, Melania Gómez-Martínez, Julia Bamberger, Florian Ostler, Monika Schönhoff, Olga García Mancheño},
    	title = {Insight into the Folding and Cooperative Multi‐Recognition Mechanism in Supramolecular Anion‐Binding Catalysis},
    	journal = {Chemistry A European Journal},
    	volume = {26},
    	number = {72},
    	abstract = {H‐bond donor catalysts able to modulate the reactivity of ionic substrates for asymmetric reactions have gained great attention in the past years, leading to the development of cooperative multidentate H‐bonding supramolecular structures. However, there is still a lack of understanding of the forces driving the ion recognition and catalytic performance of these systems. Herein, insights into the cooperativity nature, anion binding strength, and folding mechanism of a model chiral triazole catalyst is presented. Our combined experimental and computational study revealed that multi‐interaction catalysts exhibiting weak binding energies (~3‐4 kcal mol −1 ) can effectively recognize ionic substrates and induce chirality, while strong dependencies on the temperature and solvent were quantified. These results are key for the future design of catalysts with optimal anion binding strength and catalytic activity in target reactions.},
    	year = {2020},
    	type= {computational chemistry, MD simulations, , DFT, WF analysis, catalysis},
    }