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:
Action publications co-authored by at least two Action participants from two countries participating in the Action:
  • Wissam Fakhardji, Péter Szabó, Magnus Gustafsson, “Direct method for MD simulations of collision-induced absorption: Application to an Ar-Xe gas mixture” Journal of Quantitative Spectroscopy and Radiative Transfer, vol. 276, 107926 (2021).
    [Bibtex]
    
    @article{
    	author = {Wissam Fakhardji, Péter Szabó, Magnus Gustafsson},
    	title = {Direct method for MD simulations of collision-induced absorption: Application to an Ar-Xe gas mixture},
    	journal = {Journal of Quantitative Spectroscopy and Radiative Transfer},
    	volume = {276},
    	number = {107926},
    	abstract = {},
    	year = {2021},
    	type= {Article},
    }
  • S.D. Wiersma, A. Candian, M. Rapacioli, A. Petrignani, “IRMPD spectroscopy of a PAH cation using FELICE: The infrared spectrum and photodissociation of dibenzo[a,l]pyrene” Journal of Molecular Spectroscopy, vol. 382, 111545 (2021).
    [Bibtex]
    
    @article{
    	author = {S.D. Wiersma, A. Candian, M. Rapacioli, A. Petrignani},
    	title = {IRMPD spectroscopy of a PAH cation using FELICE: The infrared spectrum and photodissociation of dibenzo[a,l]pyrene},
    	journal = {Journal of Molecular Spectroscopy},
    	volume = {382},
    	number = {111545},
    	abstract = {},
    	year = {2021},
    	type= {Article},
    }
  • Michael Gatchell, João Ameixa, MingChao Ji, Mark H. Stockett, Ansgar Simonsson, Stephan Denifl, Henrik Cederquist, Henning T. Schmidt and Henning Zettergren , “Survival of polycyclic aromatic hydrocarbon knockout fragments in the interstellar medium” Nature Communications, vol. 12, 6646 (2021).
    [Bibtex]
    
    @article{
    	author = {Michael Gatchell, João Ameixa, MingChao Ji, Mark H. Stockett, Ansgar Simonsson, Stephan Denifl, Henrik Cederquist, Henning T. Schmidt and Henning Zettergren },
    	title = {Survival of polycyclic aromatic hydrocarbon knockout fragments in the interstellar medium},
    	journal = {Nature Communications},
    	volume = {12},
    	number = {6646},
    	abstract = {Laboratory studies play a crucial role in understanding the chemical nature of the interstellar medium (ISM), but the disconnect between experimental timescales and the timescales of reactions in space can make a direct comparison between observations, laboratory, and model results difficult. Here we study the survival of reactive fragments of the polycyclic aromatic hydrocarbon (PAH) coronene, where individual C atoms have been knocked out of the molecules in hard collisions with He atoms at stellar wind and supernova shockwave velocities. Ionic fragments are stored in the DESIREE cryogenic ion-beam storage ring where we investigate their decay for up to one second. After 10 ms the initially hot stored ions have cooled enough so that spontaneous dissociation no longer takes place at a measurable rate; a majority of the fragments remain intact and will continue to do so indefinitely in isolation. Our findings show that defective PAHs formed in energetic collisions with heavy particles may survive at thermal equilibrium in the interstellar medium indefinitely, and could play an important role in the chemistry in there, due to their increased reactivity compared to intact or photo-fragmented PAHs.},
    	year = {2021},
    	type= {Article},
    }
  • Kevin M. Hickson, Somnath Bhowmick, Yury V. Suleimanov, João Brandão and Daniela V. Coelho, “Experimental and theoretical studies of the gas-phase reactions of O(1D) with H2O and D2O at low temperature” Physical Chemistry Chemical Physics, vol. 23, 45 (2021).
    [Bibtex]
    
    @article{
    	author = {Kevin M. Hickson, Somnath Bhowmick, Yury V. Suleimanov, João Brandão and Daniela V. Coelho},
    	title = {Experimental and theoretical studies of the gas-phase reactions of O(1D) with H2O and D2O at low temperature},
    	journal = {Physical Chemistry Chemical Physics},
    	volume = {23},
    	number = {45},
    	abstract = {Here we report the results of an experimental and theoretical study of the gas-phase reactions between O(1D) and H2O and O(1D) and D2O at room temperature and below. On the experimental side{,} the kinetics of these reactions have been investigated over the 50127 K range using a continuous flow Laval nozzle apparatus{,} coupled with pulsed laser photolysis and pulsed laser induced fluorescence for the production and detection of O(1D) atoms respectively. Experiments were also performed at 296 K in the absence of a Laval nozzle. On the theoretical side{,} the existing full-dimensional ground X 1A potential energy surface for the H2O2 system involved in this process has been reinvestigated and enhanced to provide a better description of the barrierless H-atom abstraction pathway. Based on this enhanced potential energy surface{,} quasiclassical trajectory calculations and ring polymer molecular dynamics simulations have been performed to obtain low temperature rate constants. The measured and calculated rate constants display similar behaviour above 100 K{,} showing little or no variation as a function of temperature. Below 100 K{,} the experimental rate constants increase dramatically{,} in contrast to the essentially temperature independent theoretical values. The possible origins of the divergence between experiment and theory at low temperatures are discussed.},
    	year = {2021},
    	type= {Article},
    }
  • Roberto Linguerri, Emelie Olsson, Gunnar Nyman, Majdi Hochlaf*, John H. D. Eland*, and Raimund Feifel*, “Unimolecular Double Photoionization-Induced Processes in Iron Pentacarbonyl” Inorganic Chemistry, vol. 60, 23 (2021).
    [Bibtex]
    
    @article{
    	author = {    Roberto Linguerri, Emelie Olsson, Gunnar Nyman, Majdi Hochlaf*, John H. D. Eland*, and Raimund Feifel*},
    	title = {Unimolecular Double Photoionization-Induced Processes in Iron Pentacarbonyl},
    	journal = {Inorganic Chemistry},
    	volume = {60},
    	number = {23},
    	abstract = {},
    	year = {2021},
    	type= {Article},
    }
  • Mathias Poline, Arnaud Dochain, Stefan Rosén, Jon Grumer, MingChao Ji, Gustav Eklund, Ansgar Simonsson, Peter Reinhed, Mikael Blom, Nicholas S. Shuman, Shaun G. Ard, Albert A. Viggiano, Mats Larsson, Henrik Cederquist, Henning T. Schmidt, Henning Zettergren, Xavier Urbain, Paul S. Barklem and Richard D. Thomas, “Mutual neutralisation of O+ with O-: investigation of the role of metastable ions in a combined experimental and theoretical study ” Physical Chemistry Chemical Physics, vol. 23, 43 (2021).
    [Bibtex]
    
    @article{
    	author = {Mathias Poline, Arnaud Dochain, Stefan Rosén, Jon Grumer, MingChao Ji, Gustav Eklund, Ansgar Simonsson, Peter Reinhed, Mikael Blom, Nicholas S. Shuman, Shaun G. Ard, Albert A. Viggiano, Mats Larsson, Henrik Cederquist, Henning T. Schmidt, Henning Zettergren, Xavier Urbain, Paul S. Barklem and Richard D. Thomas},
    	title = {Mutual neutralisation of O+ with O-: investigation of the role of metastable ions in a combined experimental and theoretical study },
    	journal = {Physical Chemistry Chemical Physics},
    	volume = {23},
    	number = {43},
    	abstract = {The mutual neutralisation of O+ with O? has been studied in a double ion-beam storage ring with combined merged-beams{,} imaging and timing techniques. Branching ratios were measured at the collision energies of 55{,} 75 and 170 ( 15) meV{,} and found to be in good agreement with previous single-pass merged-beams experimental results at 7 meV collision energy. Several previously unidentified spectral features were found to correspond to mutual neutralisation channels of the first metastable state of the cation (O+(2Do){,} ? ? 3.6 hours){,} while no contributions from the second metastable state (O+(2Po){,} ? ? 5 seconds) were observed. Theoretical calculations were performed using the multi-channel LandauZener model combined with the anion centered asymptotic method{,} and gave good agreement with several experimentally observed channels{,} but could not describe well observed contributions from the O+(2Do) metastable state as well as channels involving the O(3s 5So) state.},
    	year = {2021},
    	type= {Article},
    }
  • L. H. Yang, J. M. Gong, A. Sulyok, M. Menyhárd, G. Sáfrán, K. Tőkési, B. Dabe and Z. J. Ding, “Optical properties of amorphous carbon determined by reflection electron energy loss spectroscopy spectra” Physical Chemistry Chemical Physics, vol. 23, 44 (2021).
    [Bibtex]
    
    @article{
    	author = {L. H. Yang, J. M. Gong, A. Sulyok, M. Menyhárd, G. Sáfrán, K. Tőkési, B. Dabe and Z. J. Ding},
    	title = {Optical properties of amorphous carbon determined by reflection electron energy loss spectroscopy spectra},
    	journal = {Physical Chemistry Chemical Physics},
    	volume = {23},
    	number = {44},
    	abstract = {We present the combined experimental and theoretical investigations of the optical properties of amorphous carbon. The reflection electron energy loss spectra (REELS) spectra of carbon were measured using a cylindrical mirror analyzer under ultrahigh vacuum conditions at primary electron energies of 750{,} 1000 and 1300 eV. The energy loss function and thereby the refractive index n and the extinction coefficient k were determined from these REELS spectra in a wide loss energy range of 2200 eV by applying our reverse Monte Carlo method. The high accuracy of the obtained optical constants is justified with the ps- and f-sum rules. We found that our present optical constants of amorphous carbon fulfill the sum rules with the highest accuracy compared with the previously published data. Therefore{,} we highly recommend to replace the previous data with the present ones for practical applications. Moreover{,} we present the atomic scattering factors of amorphous carbon obtained from the dielectric function to predict its optical constants at a given density.},
    	year = {2021},
    	type= {Article},
    }
  • Patrick Rousseau, Jesús González-Vázquez, Dariusz G. Piekarski, Janina Kopyra, Alicja Domaracka, Manuel AlcamíLamri, Adoui Bernd A. Huber, Sergio Díaz-Tendero and Fernando Martín, “Timing of charge migration in betaine by impact of fast atomic ions” Science Advances, vol. 7, 40 (2021).
    [Bibtex]
    
    @article{
    	author = {Patrick Rousseau, Jesús González-Vázquez, Dariusz G. Piekarski, Janina Kopyra, Alicja Domaracka, Manuel AlcamíLamri, Adoui Bernd A. Huber, Sergio Díaz-Tendero  and Fernando Martín},
    	title = {Timing of charge migration in betaine by impact of fast atomic ions},
    	journal = {Science Advances},
    	volume = {7},
    	number = {40},
    	abstract = {Intramolecular charge migration induced by fast highly charged atomic ions in the betaine zwitterion is ultrafast and adiabatic. The way molecules break after ion bombardment is intimately related to the early electron dynamics generated in the system, in particular, charge (or electron) migration. We exploit the natural positive-negative charge splitting in the zwitterionic molecule betaine to selectively induce double electron removal from its negatively charged side by impact of fast O6+ ions. The loss of two electrons in this localized region of the molecular skeleton triggers a competition between direct Coulomb explosion and charge migration that is examined to obtain temporal information from ion-ion coincident measurements and nonadiabatic molecular dynamics calculations. We find a charge migration time, from one end of the molecule to the other, of approximately 20 to 40 femtoseconds. This migration time is longer than that observed in molecules irradiated by ultrashort light pulses and is the consequence of charge migration being driven by adiabatic nuclear dynamics in the ground state of the molecular dication.},
    	year = {2021},
    	type= {Article},
    }
  • Wen Li, Oksana Kavatsyuk, Wessel Douma, Xin Wang, Ronnie Hoekstra, Dennis Mayer, Matthew S. Robinson, Markus Gühr, Mathieu Lalande, Marwa Abdelmouleh, Michal Ryszka, Jean Christophe Poully and Thomas Schlathölter, “Multiple valence electron detachment following Auger decay of inner-shell vacancies in gas-phase DNA ” Chemical Science, vol. 12, (2021).
    [Bibtex]
    
    @article{
    	author = {Wen Li, Oksana Kavatsyuk, Wessel Douma, Xin Wang, Ronnie Hoekstra, Dennis Mayer, Matthew S. Robinson, Markus Gühr, Mathieu Lalande, Marwa Abdelmouleh, Michal Ryszka, Jean Christophe Poully and Thomas Schlathölter},
    	title = {Multiple valence electron detachment following Auger decay of inner-shell vacancies in gas-phase DNA },
    	journal = {Chemical Science},
    	volume = {12},
    	number = {},
    	abstract = {},
    	year = {2021},
    	type= {Article},
    }
  • Lassi Pihlava, Johannes Niskanen, Kuno Kooser, Christian Stråhlman, Sylvain Maclot, Antti Kivimäki and Edwin Kukka , “Photodissociation dynamics of halogenated aromatic molecules: the case of core-ionized tetrabromothiophene” Physical Chemistry Chemical Physics, vol. 23, 37 (2021).
    [Bibtex]
    
    @article{
    	author = {Lassi Pihlava, Johannes Niskanen, Kuno Kooser, Christian Stråhlman, Sylvain Maclot, Antti Kivimäki and Edwin Kukka   },
    	title = {Photodissociation dynamics of halogenated aromatic molecules: the case of core-ionized tetrabromothiophene},
    	journal = {Physical Chemistry Chemical Physics},
    	volume = {23},
    	number = {37},
    	abstract = {We studied the gas-phase photodissociation of a fully halogenated aromatic molecule{,} tetrabromothiophene{,} upon coreshell ionization by using synchrotron radiation and energy-resolved multiparticle coincidence spectroscopy. Photodynamics was initiated by the selective soft X-ray ionization of three elements  C{,} S{,} and Br  leading to the formation of dicationic states by Auger decay. From a detailed study of photodissociation upon Br 3d ionization{,} we formulate a general fragmentation scheme{,} where dissociation into neutral fragments and a pair of cations prevails{,} but dicationic species are also produced. We conclude that dicationic tetrabromothiophene typically undergoes deferred charge separation (with one of the ions being often Br+) that may be followed by secondary dissociation steps{,} depending on the available internal energy of the parent dication. Observations suggest that the ejection of neutral bromine atoms as the first step of deferred charge separation is a prevailing feature in dicationic dissociation{,} although sometimes in this step the CBr bonds appear to remain intact and the thiophene ring is broken instead. Ionization-site-specific effects are observed particularly in doubly charged fragments and as large differences in the yields of the intact parent dication. We interpret these effects{,} using first-principles calculations and molecular dynamics simulations of core-hole states{,} as likely caused by the geometry changes during the core-hole lifetime.},
    	year = {2021},
    	type= {Article},
    }
  • S. Kumar and D. Duflot and S.V. Hoffmann and N.C. Jones and P. Bolognesi and L. Carlini and R. Richter and L. Avaldi and M.J. Brunger and P. Limão-Vieira, “A combined experimental and theoretical study of the lowest-lying valence, Rydberg and ionic electronic states of 2,4,6-trichloroanisole” Journal of Quantitative Spectroscopy and Radiative Transfer, vol. 271, (2021).
    [Bibtex]
    
    @article{
    	author = {S. Kumar and D. Duflot and S.V. Hoffmann and N.C. Jones and P. Bolognesi and L. Carlini and R. Richter and L. Avaldi and M.J. Brunger and P. Limão-Vieira},
    	title = {A combined experimental and theoretical study of the lowest-lying valence, Rydberg and ionic electronic states of 2,4,6-trichloroanisole},
    	journal = {Journal of Quantitative Spectroscopy and Radiative Transfer},
    	volume = {271},
    	number = {},
    	abstract = {We investigate for the first time the gas-phase lowest-lying valence, Rydberg and ionic electronic states of 2,4,6-trichloroanisole (TCA) using synchrotron radiation for photoabsorption and photoelectron spectroscopy. The high-resolution vacuum ultraviolet photoabsorption spectrum, in the 4.010.8 eV energy-range, has been measured with absolute photoabsorption cross-sections and, thanks to novel ab initio calculations of the vertical energies and oscillator strengths, an assignment of the electronic transitions is comprehensively reported. The assignment of weak vibrational features in the absorption bands of TCA reveal that the ring and CCl stretching modes are mainly active. In the photoelectron spectrum the lowest 18 ionic bands, between 8 and 30 eV, have been observed and assigned using the first set of calculated valence and outer valence vertical ionisation energies. Finally, the measured absolute photoabsorption cross sections have also been used to estimate the photolysis lifetime of TCA in the upper stratosphere (2050 km).},
    	year = {2021},
    	type= {Article},
    }
  • Maria Hoflund, Jasper Peschel, Marius Plach, Hugo Dacasa, Kévin Veyrinas, Eric Constant, Peter Smorenburg, Hampus Wikmark, Sylvain Maclot, Chen Guo, Cord Arnold, Anne L'Huillier et al., “Focusing Properties of High-Order Harmonics” Ultrafast Science, vol. 2021, 9797453 (2021).
    [Bibtex]
    
    @article{
    	author = {Maria Hoflund, Jasper Peschel, Marius Plach, Hugo Dacasa, Kévin Veyrinas, Eric Constant, Peter Smorenburg, Hampus Wikmark, Sylvain Maclot, Chen Guo, Cord Arnold, Anne L'Huillier et al.},
    	title = {Focusing Properties of High-Order Harmonics},
    	journal = {Ultrafast Science},
    	volume = {2021},
    	number = {9797453},
    	abstract = {},
    	year = {2021},
    	type= {Article},
    }
  • Thomas F. M. Luxford, Jaroslav Kočišek, Lukas Tiefenthaler & Pamir Nag, “Dissociative attachment of low-energy electrons to acetonitrile” The European Physical Journal D , vol. 75, 8 (2021).
    [Bibtex]
    
    @article{
    	author = {Thomas F. M. Luxford, Jaroslav Kočišek, Lukas Tiefenthaler & Pamir Nag},
    	title = {Dissociative attachment of low-energy electrons to acetonitrile},
    	journal = {The European Physical Journal D },
    	volume = {75},
    	number = {8},
    	abstract = {We experimentally probed the low-energy electron-induced dissociation of acetonitrile and acetonitrile-$$\hbox {d}_3$$and performed density functional theory calculations to support the experimental results. The previous studies on electron attachment to acetonitrile presented a number of contradictory findings, which we aimed to resolve in the present study. We observed the formation of $$\hbox {H}^-$$, $$\hbox {CH}_2^-$$, $$\hbox {CH}_3^-$$, $$\hbox {CN}^-$$, $$\hbox {CCN}^-$$, $$\hbox {CHCN}^-$$and $$\hbox {CH}_2 \hbox {CN}^-$$anions and the corresponding deuterated fragments for acetonitrile-$$\hbox {d}_3$$by dissociative electron attachment, and measured ion yields curves of each fragment. We saw no evidence for associative electron attachment to form the parent ion in these measurements. We also have measured the kinetic energy and angular distribution of selected fragments using a velocity map imaging (VMI) spectrometer.},
    	year = {2021},
    	type= {Article},
    }
  • Darío Barreiro-Lage, Paola Bolognesi*, Jacopo Chiarinelli, Robert Richter, Henning Zettergren, Mark H. Stockett, Laura Carlini, Sergio Diaz-Tendero*, and Lorenzo Avaldi, “"Smart Decomposition" of Cyclic Alanine-Alanine Dipeptide by VUV Radiation: A Seed for the Synthesis of Biologically Relevant Species” The Journal of Physical Chemistry Letters, vol. 12, 30 (2021).
    [Bibtex]
    
    @article{
    	author = {Darío Barreiro-Lage, Paola Bolognesi*, Jacopo Chiarinelli, Robert Richter, Henning Zettergren, Mark H. Stockett, Laura Carlini, Sergio Diaz-Tendero*, and Lorenzo Avaldi},
    	title = {"Smart Decomposition" of Cyclic Alanine-Alanine Dipeptide by VUV Radiation: A Seed for the Synthesis of Biologically Relevant Species},
    	journal = {The Journal of Physical Chemistry Letters},
    	volume = {12},
    	number = {30},
    	abstract = {},
    	year = {2021},
    	type= {Article},
    }
  • Péter Szabó*, Szabolcs Góger and Magnus Gustafsson*, “Formation of the BeH+ and BeD+ Molecules in Be+ + H/D Collisions Through Radiative Association” Frontiers in Astronomy and Space Sciences, vol. 8, (2021).
    [Bibtex]
    
    @article{
    	author = {Péter Szabó*, Szabolcs Góger and Magnus Gustafsson*},
    	title = {Formation of the BeH+ and BeD+ Molecules in Be+ + H/D Collisions Through Radiative Association},
    	journal = {Frontiers in Astronomy and Space Sciences},
    	volume = {8},
    	number = {},
    	abstract = {Cross sections and rate coefficients for the formation of BeH+ and BeD+ molecules in Be+ + H/D collisions through radiative association are calculated using quantum mechanical perturbation theory and Breit-Wigner theory. The local thermodynamic equilibrium limit of the molecule formation is also studied, since the process is also relevant in environments with high-density and/or strong radiation fields. The obtained rate coefficients may facilitate the kinetic modelling of BeH+/BeD+ production in astrochemical environments as well as the corrosion chemistry of thermonuclear fusion reactors},
    	year = {2021},
    	type= {Article},
    }
  • Linda Giacomozzi, Christina Kjær, Steen Brøndsted Nielsen, Eleanor K. Ashworth, James N. Bull, and Mark H. Stockett, “Non-statistical fragmentation in photo-activated flavin mononucleotide anions” The Journal of Chemical Physics, vol. 155, 4 (2021).
    [Bibtex]
    
    @article{
    	author = {Linda Giacomozzi, Christina Kjær, Steen Brøndsted Nielsen, Eleanor K. Ashworth, James N. Bull, and Mark H. Stockett},
    	title = {Non-statistical fragmentation in photo-activated flavin mononucleotide anions},
    	journal = {The Journal of Chemical Physics},
    	volume = {155},
    	number = {4},
    	abstract = {},
    	year = {2021},
    	type= {Article},
    }
  • Janina Kopyra, Paulina Wierzbicka, Adrian Tulwin, Guillaume Thiam, Ilko Bald, Franck Rabilloud and Hassan Abdoul-Carime, “Experimental and Theoretical Studies of Dissociative Electron Attachment to Metabolites Oxaloacetic and Citric Acids” International Journal of Molecular Sciences, vol. 22, 7676 (2021).
    [Bibtex]
    
    @article{
    	author = {Janina Kopyra, Paulina Wierzbicka, Adrian Tulwin, Guillaume Thiam, Ilko Bald, Franck Rabilloud and Hassan Abdoul-Carime},
    	title = {Experimental and Theoretical Studies of Dissociative Electron Attachment to Metabolites Oxaloacetic and Citric Acids},
    	journal = {International Journal of Molecular Sciences},
    	volume = {22},
    	number = {7676},
    	abstract = {In this contribution the dissociative electron attachment to metabolites found in aerobic organisms, namely oxaloacetic and citric acids, was studied both experimentally by means of a crossed-beam setup and theoretically through density functional theory calculations. Prominent negative ion resonances from both compounds are observed peaking below 0.5 eV resulting in intense formation of fragment anions associated with a decomposition of the carboxyl groups. In addition, resonances at higher energies (39 eV) are observed exclusively from the decomposition of the oxaloacetic acid. These fragments are generated with considerably smaller intensities. The striking findings of our calculations indicate the different mechanism by which the near 0 eV electron is trapped by the precursor molecule to form the transitory negative ion prior to dissociation. For the oxaloacetic acid, the transitory anion arises from the capture of the electron directly into some valence states, while, for the citric acid, dipole- or multipole-bound states mediate the transition into the valence states. What is also of high importance is that both compounds while undergoing DEA reactions generate highly reactive neutral species that can lead to severe cell damage in a biological environment.},
    	year = {2021},
    	type= {Article},
    }
  • Giuseppe Mattioli, Lorenzo Avaldi, Paola Bolognesi, John D. Bozek, Mattea C. Castrovilli, Jacopo Chiarinelli, Alicja Domaracka, Suvasthika Indrajith, Sylvain Maclot, Aleksandar R. Milosavljević, Chiara Nicolafrancesco, Christophe Nicolas & Patrick Rousseau, “Water-biomolecule clusters studied by photoemission spectroscopy and multilevel atomistic simulations: hydration or solvation?” Physical Chemistry Chemical Physics, vol. 23, 28 (2021).
    [Bibtex]
    
    @article{
    	author = {Giuseppe Mattioli, Lorenzo Avaldi, Paola Bolognesi, John D. Bozek, Mattea C. Castrovilli, Jacopo Chiarinelli, Alicja Domaracka, Suvasthika Indrajith, Sylvain Maclot, Aleksandar R. Milosavljević, Chiara Nicolafrancesco, Christophe Nicolas & Patrick Rousseau},
    	title = {Water-biomolecule clusters studied by photoemission spectroscopy and multilevel atomistic simulations: hydration or solvation?},
    	journal = {Physical Chemistry Chemical Physics},
    	volume = {23},
    	number = {28},
    	abstract = {The properties of mixed wateruracil nanoaggregates have been probed by core electronphotoemission measurements to investigate supramolecular assembly in the gas phase driven by weak interactions. The interpretation of the measurements has been assisted by multilevel atomistic simulations{,} based on semi-empirical tight-binding and DFT-based methods. Our protocol established a positive-feedback loop between experimental and computational techniques{,} which has enabled a sound and detailed atomistic description of such complex heterogeneous molecular aggregates. Among biomolecules{,} uracil offers interesting and generalized skeletal features; its structure encompasses an alternation of hydrophilic H-bond donor and acceptor sites and hydrophobic moieties{,} typical in biomolecular systems{,} that induces a supramolecular coreshell-like organization of the mixed clusters with a water core and an uracil shell. This structure is far from typical models of both solid-state hydration{,} with water molecules in defined positions{,} or liquid solvation{,} where disconnected uracil molecules are completely surrounded by water.},
    	year = {2021},
    	type= {Article},
    }
  • Mark H. Stockett, Lorenzo Avaldi, Paola Bolognesi, James N. Bull, Laura Carlini, Eduardo Carrascosa, Jacopo Chiarinelli, Robert Richter, and Henning Zettergren , “Competitive Dehydrogenation and Backbone Fragmentation of Superhydrogenated PAHs: A Laboratory Study” The Astrophysical Journal, vol. 913, 1 (2021).
    [Bibtex]
    
    @article{
    	author = {Mark H. Stockett, Lorenzo Avaldi, Paola Bolognesi, James N. Bull, Laura Carlini, Eduardo Carrascosa, Jacopo Chiarinelli, Robert Richter, and Henning Zettergren },
    	title = {Competitive Dehydrogenation and Backbone Fragmentation of Superhydrogenated PAHs: A Laboratory Study},
    	journal = {The Astrophysical Journal},
    	volume = {913},
    	number = {1},
    	abstract = {},
    	year = {2021},
    	type= {Article},
    }
  • 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 (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, (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 = {},
    	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},
    }
  • Klavs Hansen and Henning Zettergren , “Chapter 9 Clusters of Fullerenes” The Royal Society of Chemistry, vol. , (2021).
    [Bibtex]
    
    @article{
    	author = {Klavs Hansen and Henning Zettergren },
    	title = {Chapter 9 Clusters of Fullerenes},
    	journal = {The Royal Society of Chemistry},
    	volume = {},
    	number = {},
    	abstract = {The structure and dynamics of clusters of the all-carbon fullerene molecules are reviewed. After a brief overview of the properties of the individual fullerene molecules{,} the experimentally determined structures and the theoretical interaction potentials describing the cluster properties are reviewed. The dynamics of fullerenefullerene molecule interaction after exposure of clusters to laser excitation{,} in bi-molecular collisions and after exposure of clusters to high energy ion beams is then reviewed. These show that the end products may be (multiply) charged clusters{,} fragmented or intact fullerene monomers or a wide range of fusion products{,} depending on how the excitation energy is transferred to the clusters and the amount of it.},
    	year = {2021},
    	type= {Book},
    }
  • N. Pop, F. Iacob, S. Niyonzima, A. Abdoulanziz, V. Laporta, D. Reiter, I.F. Schneiderd, J.Zs. Mezei, “Reactive collisions between electrons and BeT+: Complete set of thermal rate coefficients up to 5000 K” Atomic Data and Nuclear Data Tables, vol. 139, 101414 (2021).
    [Bibtex]
    
    @article{
    	author = {N. Pop, F. Iacob, S. Niyonzima, A. Abdoulanziz, V. Laporta, D. Reiter, I.F. Schneiderd, J.Zs. Mezei},
    	title = {Reactive collisions between electrons and BeT+: Complete set of thermal rate coefficients up to 5000 K},
    	journal = {Atomic Data and Nuclear Data Tables},
    	volume = {139},
    	number = {101414},
    	abstract = {},
    	year = {2021},
    	type= {Article},
    }
  • J Odavić and P Mali, “Random matrix ensembles in hyperchaotic classical dissipative dynamic systems” Journal of Statistical Mechanics: Theory and Experiment, vol. 2021, 4 (2021).
    [Bibtex]
    
    @article{
    	author = {J Odavić and P Mali},
    	title = {Random matrix ensembles in hyperchaotic classical dissipative dynamic systems},
    	journal = {Journal of Statistical Mechanics: Theory and Experiment},
    	volume = {2021},
    	number = {4},
    	abstract = {We study the statistical fluctuations of Lyapunov exponents in the discrete version of the non-integrable perturbed sine-Gordon equation, the dissipative AC- and DC-driven FrenkelKontorova model. Our analysis shows that the fluctuations of the exponent spacings in the strictly overdamped limit, which is nonchaotic, conform to an uncorrelated Poisson distribution. By studying the spatiotemporal dynamics, we relate the emergence of the Poissonian statistics to Middletons no-passing rule. Next, by scanning values of the DC drive and the particle mass, we identify several parameter regions for which this one-dimensional model exhibits hyperchaotic behavior. Furthermore, in the hyperchaotic regime where roughly fifty percent of the exponents are positive, the fluctuations exhibit features of the correlated universal statistics of the Gaussian orthogonal ensemble (GOE). Due to the dissipative nature of the dynamics, we find that the match between the Lyapunov spectrum statistics and the universal statistics of GOE is not complete. Finally, we present evidence supporting the existence of the TracyWidom distribution in the fluctuation statistics of the largest Lyapunov exponent.},
    	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},
    }
  • 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},
    }
  • A. Abdoulanziz, C. Argentin, V. Laporta, K. Chakrabarti, A. Bultel, J. Tennyson, I. F. Schneider and J. Zs. Mezei1, “Low-energy electron impact dissociative recombination and vibrational transitions of N2+Journal of Applied Physics, vol. 129, 5 (2021).
    [Bibtex]
    
    @article{
    	author = {A. Abdoulanziz, C. Argentin, V. Laporta, K. Chakrabarti, A. Bultel, J. Tennyson, I. F. Schneider and J. Zs. Mezei1},
    	title = {Low-energy electron impact dissociative recombination and vibrational transitions of N2+},
    	journal = {Journal of Applied Physics},
    	volume = {129},
    	number = {5},
    	abstract = {},
    	year = {2021},
    	type= {Article},
    }
  • Felix Laimer, Fabio Zappa, Paul Scheier, and Michael Gatchell, “Multiply Charged Helium Droplet Anions” Chemistry–A European Journal, vol. 27, 25 (2021).
    [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},
    }
  • Vladimir A. Srećković, Ljubinko M. Ignjatović and Milan S. Dimitrijević, “Photodestruction of Diatomic Molecular Ions: Laboratory and Astrophysical Application” Molecules, vol. 26, 151 (2020).
    [Bibtex]
    
    @article{
    	author = {Vladimir A. Srećković, Ljubinko M. Ignjatović and Milan S. Dimitrijević},
    	title = {Photodestruction of Diatomic Molecular Ions: Laboratory and Astrophysical Application},
    	journal = {Molecules},
    	volume = {26},
    	number = {151},
    	abstract = {In this work, the processes of photodissociation of some diatomic molecular ions are investigated. The partial photodissociation cross-sections for the individual rovibrational states of the diatomic molecular ions, which involves alkali metals, as well as corresponding data on molecular species and molecular state characterizations, are calculated. Also, the average cross-section and the corresponding spectral absorption rate coefficients for those small molecules are presented in tabulated form as a function of wavelengths and temperatures. The presented results can be of interest for laboratory plasmas as well as for the research of chemistry of different stellar objects with various astrophysical plasmas.},
    	year = {2020},
    	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, (2020).
    [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 = {},
    	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 = {2020},
    	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 = {2020},
    	type= {Article},
    }
  • Nissrin Alharzali, Raúl Rodríguez-Segundoac and Rita Prosmiti, “Modelling interactions of cationic dimers in He droplets: microsolvation trends in HenK2+ clusters” Physical Chemistry Chemical Physics, vol. 23, 13 (2020).
    [Bibtex]
    
    @article{
    	author = {Nissrin Alharzali, Raúl Rodríguez-Segundoac and Rita Prosmiti},
    	title = {Modelling interactions of cationic dimers in He droplets: microsolvation trends in HenK2+ clusters},
    	journal = {Physical Chemistry Chemical Physics},
    	volume = {23},
    	number = {13},
    	abstract = {We report the results of a detailed theoretical investigation of small K2+-doped He clusters. The structural characteristics and stabilities of such cations are determined from ab initio electronic structure calculations at the MRCI+Q level of theory. The underlying interactions show a multireference character and such effects are analyzed. The interaction potentials are constructed employing an interpolation technique within the inverse problem theory method{,} while the nuclear quantum effects are computed for the trimers{,} their spatial arrangements are discussed{,} and information was extracted on the orientational anisotropy of the forces. We found that energetically the most stable conformer corresponds to linear arrangements that are taking place under large amplitude vibrations{,} with high zero-point energy. We have further looked into the behavior of higher-order species with various He atoms surrounding the cationic dopant. By using a sum of potentials approach and an evolutionary programming method{,} we analyzed the structural stability of clusters with up to six He atoms in comparison with interactions energies obtained from MRCI+Q quantum chemistry computations. Structures containing Hen motifs that characterize pure rare gas clusters{,} appear for the larger K2+-doped He clusters{,} showing selective growth during the microsolvation process of the alkali-dimer cation surrounded by He atoms. Such results indicate the existence of local solvation microstructures in these aggregates{,} where the cationic impurity could get trapped for a short time{,} contributing to the slow ionic mobility observed experimentally in ultra-cold He-droplets.},
    	year = {2020},
    	type= {Article},
    }
  • Mark H. Stockett, James N. Bull, Jack T. Buntine, Eduardo Carrascosa, MingChao Ji, Naoko Kono, Henning T. Schmidt, and Henning Zettergren, “Unimolecular fragmentation and radiative cooling of isolated PAH ions: A quantitative study” J. Chem. Phys., vol. 153, 154303 (2020).
    [Bibtex]
    
    @article{
    	author = {Mark H. Stockett, James N. Bull, Jack T. Buntine, Eduardo Carrascosa, MingChao Ji, Naoko Kono, Henning T. Schmidt, and Henning Zettergren},
    	title = {Unimolecular fragmentation and radiative cooling of isolated PAH ions: A quantitative study},
    	journal = {J. Chem. Phys.},
    	volume = {153},
    	number = {154303},
    	abstract = {},
    	year = {2020},
    	type= {Article},
    }
  • Giuseppe Mattioli, Lorenzo Avaldi, Paola Bolognesi, John D. Bozek, Mattea C. Castrovilli, Jacopo Chiarinelli, Alicja Domaracka, Suvasthika Indrajith, Sylvain Maclot, Aleksandar R. Milosavljević, Chiara Nicolafrancescobc and Patrick Rousseau, “Unravelling molecular interactions in uracil clusters by XPS measurements assisted by ab initio and tight-binding simulations” Scientific Reports, vol. 10, 13081 (2020).
    [Bibtex]
    
    @article{
    	author = {Giuseppe Mattioli, Lorenzo Avaldi, Paola Bolognesi, John D. Bozek, Mattea C. Castrovilli, Jacopo Chiarinelli, Alicja Domaracka, Suvasthika Indrajith, Sylvain Maclot, Aleksandar R. Milosavljević, Chiara Nicolafrancescobc and Patrick Rousseau},
    	title = {Unravelling molecular interactions in uracil clusters by XPS measurements assisted by ab initio and tight-binding simulations},
    	journal = {Scientific Reports},
    	volume = {10},
    	number = {13081},
    	abstract = {},
    	year = {2020},
    	type= {Article},
    }
  • 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 = {2020},
    	type= {Article},
    }
  • Aleš Vítek*, Daniel J. Arismendi-Arrieta*, Martina Šarmanová, René Kalus, and Rita Prosmiti*, “Finite Systems under Pressure: Assessing Volume Definition Models from Parallel-Tempering Monte Carlo Simulations” The Journal of Physical Chemistry A, vol. 124, 20 (2020).
    [Bibtex]
    
    @article{
    	author = {Aleš Vítek*, Daniel J. Arismendi-Arrieta*, Martina Šarmanová, René Kalus, and Rita Prosmiti*},
    	title = {Finite Systems under Pressure: Assessing Volume Definition Models from Parallel-Tempering Monte Carlo Simulations},
    	journal = {The Journal of Physical Chemistry A},
    	volume = {124},
    	number = {20},
    	abstract = {},
    	year = {2020},
    	type= {Article},
    }
Other publications acknowledging the Action:
  • Betül Ermiş, Emel Ekinci, and Uğur Bozkaya*, “State-Of-The-Art Computations of Vertical Electron Affinities with the Extended Koopmans' Theorem Integrated with the CCSD(T) Method” Journal of Chemical Theory and Computation, vol. 17, 12 (2021).
    [Bibtex]
    
    @article{
    	author = {Betül Ermiş, Emel Ekinci, and Uğur Bozkaya*},
    	title = {State-Of-The-Art Computations of Vertical Electron Affinities with the Extended Koopmans' Theorem Integrated with the CCSD(T) Method},
    	journal = {Journal of Chemical Theory and Computation},
    	volume = {17},
    	number = {12},
    	abstract = {},
    	year = {2021},
    	type= {Article},
    }
  • Orlando Carrillo-Bohórquez, Álvaro Valdés*, and Rita Prosmiti*, “Encapsulation of a Water Molecule inside C60 Fullerene: The Impact of Confinement on Quantum Features” Journal of Chemical Theory and Computation, vol. 17, 9 (2021).
    [Bibtex]
    
    @article{
    	author = {Orlando Carrillo-Bohórquez, Álvaro Valdés*, and Rita Prosmiti*},
    	title = {Encapsulation of a Water Molecule inside C60 Fullerene: The Impact of Confinement on Quantum Features},
    	journal = {Journal of Chemical Theory and Computation},
    	volume = {17},
    	number = {9},
    	abstract = {},
    	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, (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 = {},
    	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},
    }
  • Daniele Catone, Mauro Satta, Mattea Carmen Castrovilli, Paola Bolognesi, Lorenzo Avaldi, Antonella Cartoni, “Photoionization of methanol: a molecular source for the prebiotic chemistry” Chemical Physics Letters, vol. 771, 138467 (2021).
    [Bibtex]
    
    @article{
    	author = {Daniele Catone, Mauro Satta, Mattea Carmen Castrovilli, Paola Bolognesi, Lorenzo Avaldi, Antonella Cartoni},
    	title = {Photoionization of methanol: a molecular source for the prebiotic chemistry},
    	journal = {Chemical Physics Letters},
    	volume = {771},
    	number = {138467},
    	abstract = {},
    	year = {2021},
    	type= {Article},
    }
  • Adriana Cabrera-Ramírez, Raquel Yanes-Rodríguez, and Rita Prosmiti, “Computational density-functional approaches on finite-size and guest-lattice effects in CO2@sII clathrate hydrate” The Journal of Chemical Physics, vol. 154, 4 (2021).
    [Bibtex]
    
    @article{
    	author = {Adriana Cabrera-Ramírez, Raquel Yanes-Rodríguez, and Rita Prosmiti},
    	title = {Computational density-functional approaches on finite-size and guest-lattice effects in CO2@sII clathrate hydrate},
    	journal = {The Journal of Chemical Physics},
    	volume = {154},
    	number = {4},
    	abstract = {},
    	year = {2021},
    	type= {Article},
    }
  • Jelena Tamuliene, Liudmila Romanova, Vasyl Vukstich, Vasyl Rizak & Alexander Snegursky , “Fragmentation of threonine under low-energy electron impact” The European Physical Journal D, vol. 75, 31 (2021).
    [Bibtex]
    
    @article{
    	author = {Jelena Tamuliene, Liudmila Romanova, Vasyl Vukstich, Vasyl Rizak & Alexander Snegursky },
    	title = {Fragmentation of threonine under low-energy electron impact},
    	journal = {The European Physical Journal D},
    	volume = {75},
    	number = {31},
    	abstract = {},
    	year = {2021},
    	type= {Article},
    }
  • Zehra Nur ÖZER, “DIFFERENTIAL CROSS SECTIONS FOR ELASTIC SCATTERING OF ELECTRONS FROM MOLECULAR NITROGEN ” Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering, vol. 21, 4 (2020).
    [Bibtex]
    
    @article{
    	author = {Zehra Nur ÖZER},
    	title = {DIFFERENTIAL CROSS SECTIONS FOR ELASTIC SCATTERING OF ELECTRONS FROM MOLECULAR NITROGEN },
    	journal = {Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering},
    	volume = {21},
    	number = {4},
    	abstract = {},
    	year = {2020},
    	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 = {2020},
    	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 = {2020},
    	type= {Article},
    }
Relevant publications from participants in COST MD-GAS Action:
  • A. Marciniak, C. Joblin, G. Mulas, V. Rao Mundlapati and A. Bonnamy, “Photodissociation of aliphatic PAH derivatives under relevant astrophysical conditions” A&A, vol. 652, A42 (2021).
    [Bibtex]
    
    @article{
    	author = {A. Marciniak, C. Joblin, G. Mulas, V. Rao Mundlapati and A. Bonnamy},
    	title = {Photodissociation of aliphatic PAH derivatives under relevant astrophysical conditions},
    	journal = {A&A},
    	volume = {652},
    	number = {A42},
    	abstract = {Context. The interaction of polycyclic aromatic hydrocarbons (PAHs) with vacuum ultraviolet (VUV) photons triggers the emission of the well-known aromatic infrared bands (AIBs), but other mechanisms, such as fragmentation, can be involved in this interaction. Fragmentation leads to selection effects that favor specific sizes and structures.
    
    Aims. Our aim is to investigate the impact of aliphatic bonds on the VUV photostability of PAH cations in a cryogenic and collisionless environment with conditions applicable for photodissociation regions (PDRs).
    
    Methods. The studied species are derived from pyrene (C16H10) and coronene (C24H12) and contain aliphatic bonds either in the form of methyl or ethyl sidegroups or of superhydrogenation. Their cations are produced by laser desorption ionization and isolated in the cryogenic ion cell of the PIRENEA setup, where they are submitted to VUV photons of 10.5 eV energy over long timescales (~1000 s). The parent and fragment ions are mass-analyzed and their relative intensities are recorded as a function of the irradiation time. The fragmentation cascades are analyzed with a simple kinetics model from which we identify fragmentation pathways and derive fragmentation rates and branching ratios for both the parents and their main fragments.
    
    Results. Aliphatic PAH derivatives are found to have a higher fragmentation rate and a higher carbon to hydrogen loss compared to regular PAHs. On the other hand, the fragmentation of PAHs with alkylated sidegroups forms species with peripheral pentagonal cycles, which can be as stable as, or even more stable than, the bare PAH cations. This stability is quantified for the main ions involved in the fragmentation cascades by the comparison of the fragmentation rates with the photoabsorption rates derived from theoretical photoabsorption cross sections. The most stable species for which there is an effective competition of fragmentation with isomerization and radiative cooling are identified, providing clues on the structures favored in PDRs.
    
    Conclusions. This work supports a scenario in which the evaporation of nanograins with a mixed aliphatic and aromatic composition followed by VUV photoprocessing results in both the production of the carriers of the 3.4 μm AIB by methyl sidegroups and in an abundant source of small hydrocarbons at the border of PDRs. An additional side effect is the efficient formation of stable PAHs that contain some peripheral pentagonal rings. Our experiments also support the role of isomerization processes in PAH photofragmentation, including the H-migration process, which could lead to an additional contribution to the 3.4 μm AIB.},
    	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), (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 = {},
    	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},
    }
  • 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 (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},
    }
  • 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 = {2020},
    	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 = {2020},
    	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 = {2020},
    	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, (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 = {},
    	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 = {2020},
    	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 = {2020},
    	type= {Article},
    }
  • 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 = {2020},
    	type= {Article},
    }