Themed collection Molecular Dynamics in the Gas Phase
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Molecular dynamics in the gas phase
This themed collection includes a collection of articles on molecular dynamics in the gas phase.
Phys. Chem. Chem. Phys., 2024,26, 18529-18529
https://doi.org/10.1039/D4CP90102A
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Interaction of low-energy electrons with radiosensitizers
We review the progress in low-energy electron collisions with molecular systems relevant to developing new chemo-radiotherapies and provide an experimentalist's perspective of the field.
Phys. Chem. Chem. Phys., 2024,26, 9112-9136
https://doi.org/10.1039/D3CP06003A
Unraveling the ultrafast dynamics of thermal-energy chemical reactions
We discuss how one can initiate, image, and disentangle the ultrafast elementary steps of thermal-energy chemical dynamics, building on advances in controlling molecules, producing ultrashort mid-infrared pulses, and frontier imaging techniques.
Phys. Chem. Chem. Phys., 2024,26, 1587-1601
https://doi.org/10.1039/D3CP03954D
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Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons
We present a review of the capabilities of the density functional based Tight Binding (DFTB) scheme to address the electronic relaxation and dynamical evolution of molecules and molecular clusters following energy deposition via either collision or photoabsorption.
Phys. Chem. Chem. Phys., 2024,26, 1499-1515
https://doi.org/10.1039/D3CP02852F
Current stage and future development of Belgrade collisional and radiative databases/datasets of importance for molecular dynamics
Atomic and molecular (A&M) databases that contain information about species, their identities and radiative/collisional processes are essential and helpful tools that are utilized in many fields of physics, chemistry, and chem/phys-informatics.
Phys. Chem. Chem. Phys., 2023,25, 26972-26985
https://doi.org/10.1039/D3CP03752E
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Bond breaking and making in mixed clusters of fullerene and coronene molecules induced by keV-ion impact
Bond-forming reactions induced in mixed clusters of coronene and C60 by energetic impact of argon ions are modeled using molecular dynamics simulations. A wide range of reaction products and growth mechanisms are identified.
Phys. Chem. Chem. Phys., 2024,26, 20340-20347
https://doi.org/10.1039/D4CP01147C
Ultrafast dynamics of fluorene initiated by highly intense laser fields
We present an investigation of the ultrafast dynamics of the polycyclic aromatic hydrocarbon fluorene initiated by an intense femtosecond near-infrared laser pulse (810 nm) and probed by a weak visible pulse (405 nm).
Phys. Chem. Chem. Phys., 2024,26, 20261-20272
https://doi.org/10.1039/D3CP05063G
Near-infrared absorption and radiative cooling of naphthalene dimers (C10H8)2
Time-dependent blue shift of action spectra in storage rings are used to determine the radiative cooling rate of naphthalene dimer cations, (C10H8)2+. DFTB-EXCI and Monte-Carlo models are successful in reproducing infrared cooling temporal evolution.
Phys. Chem. Chem. Phys., 2024,26, 18571-18583
https://doi.org/10.1039/D4CP01200C
Reactive collisions between electrons and BeH+ above dissociation threshold
Previous studies of dissociative recombination and vibrational excitation of BeH+ are extended to high collision energy, taking into account vibrational continua -dissociative excitation-and several Rydberg series of dissociative states of BeH+.
Phys. Chem. Chem. Phys., 2024,26, 18311-18320
https://doi.org/10.1039/D4CP01736F
Fragmentation dynamics of the doubly charged aniline: the source of kinetically excited CnH3+ ions
This work is an attempt to decipher if an aniline dication can isomerize to a picoline dication in a given astrochemical environment and if the dissociation of such dications could be a source of kinetically hot fragment ions.
Phys. Chem. Chem. Phys., 2024,26, 16540-16549
https://doi.org/10.1039/D3CP05882D
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Vibrational and electronic spectra of protonated vanillin: exploring protonation sites and isomerisation
Photofragmentation spectra of protonated vanillin were recorded in the 3000–3700 cm−1 and 225–460 nm ranges, using room temperature infrared multiphoton dissociation and cryogenic ultraviolet photodissociation spectroscopies, respectively.
Phys. Chem. Chem. Phys., 2024,26, 15358-15368
https://doi.org/10.1039/D3CP05573F
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Deconvolution of the X-ray absorption spectrum of trans-1,3-butadiene with resonant Auger spectroscopy
2D Resonant Auger maps showing the site-specific excitations in butadiene.
Phys. Chem. Chem. Phys., 2024,26, 15130-15142
https://doi.org/10.1039/D4CP00053F
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Infrared bands of neutral gas-phase carbon clusters in a broad spectral range
The gas-phase infrared spectra of neutral carbon clusters are measured in a wide spectral range.
Phys. Chem. Chem. Phys., 2024,26, 12324-12330
https://doi.org/10.1039/D3CP05756A
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Real-time dynamics of vibronic wavepackets within Rydberg and ion-pair states of molecular iodine
Real-time dynamics of vibrationally and electronically excited I2 molecules has been investigated experimentally using the pump–probe technique.
Phys. Chem. Chem. Phys., 2024,26, 11516-11530
https://doi.org/10.1039/D4CP00118D
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Coincidence measurements of photodouble ionization of benzene and thiophene
Equal energy sharing PEPECO measurements at 10 and 20 eV yielded photodouble ionization triple-differential cross sections for C6H6 and C5H5S, which were characterized by a new multi-Gaussian fit method based on He to allow a molecular comparison.
Phys. Chem. Chem. Phys., 2024,26, 10784-10795
https://doi.org/10.1039/D3CP05908A
Theoretical dynamics studies of the CH3 + HBr → CH4 + Br reaction: effects of isotope substitution and vibrational excitation of CH3
The rate coefficient for two deuterium substituted isotopologues of reaction CH3 + HBr → CH4 + Br has been determined using the quasiclassical trajectory (QCT) method.
Phys. Chem. Chem. Phys., 2024,26, 10530-10537
https://doi.org/10.1039/D3CP05610D
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Coincidence mass spectrometry study of double ionization of pyrene by 70 eV electron impact
Double ionization results in a number of prominent fragmentations producing two singly-ionized fragments with kinetic energies of up to a few eV.
Phys. Chem. Chem. Phys., 2024,26, 10688-10697
https://doi.org/10.1039/D4CP00443D
Fragmentation of 5-fluorouridine induced by low energy (< 12 eV) electrons: insights into the radiosensitization of DNA
5-Fluorouracil is now routinely used in chemo- and radiotherapy. When incorporated into DNA, 5FU is bound to the sugar backbone to form 5FUrd, enhancing damage in radiation therapy.
Phys. Chem. Chem. Phys., 2024,26, 8761-8766
https://doi.org/10.1039/D3CP04745H
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Unexpected and delayed fragmentation dynamics of the organometallic ferrocene induced by ion-collision
Combined experiment/theory study on ionized ferrocene molecules. We found that, due to the population of a specific long-lived excited state, charge screening effects from the iron atom and delayed fragmentations occur leading to unexpected dynamics.
Phys. Chem. Chem. Phys., 2024,26, 7638-7646
https://doi.org/10.1039/D3CP05430F
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Ionic fragmentation products of benzonitrile as important intermediates in the growth of polycyclic aromatic hydrocarbons
In various astronomical environments, an interplay of bottom-up growth and top-down destruction processes takes place. To unravel this, ionic fragments of benzonitrile are used as reactants for low-temperature ion-molecule reactions with acetylene.
Phys. Chem. Chem. Phys., 2024,26, 7296-7307
https://doi.org/10.1039/D3CP05574D
Formation of negative ions from cobalt tricarbonyl nitrosyl Co(CO)3NO clusters
Electron attachment to Co(CO)3NO clusters in argon, dissociative attachment via CO and/or NO ligand losses, neutral dissociations and NO ligand dissociation.
Phys. Chem. Chem. Phys., 2024,26, 7522-7533
https://doi.org/10.1039/D3CP05601E
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Coherent state switching using vibrational polaritons in an asymmetric double-well potential
The quantum dynamics of vibrational polaritons arising from the interaction of a bistable molecule with the quantized mode of a microcavity is investigated using an asymmetric double-well potential as a simplified model of a reactive molecule.
Phys. Chem. Chem. Phys., 2024,26, 7534-7544
https://doi.org/10.1039/D3CP05568J
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A kernel-based machine learning potential and quantum vibrational state analysis of the cationic Ar hydride (Ar2H+)
A general flowchart for building up kernel-based machine-learning PES models.
Phys. Chem. Chem. Phys., 2024,26, 7060-7071
https://doi.org/10.1039/D3CP05865D
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Dynamical effects on the O(3P) + D2 reaction and its impact on the Λ-doublet population
The O(3P) + D2 reaction takes place on two potential energy surfaces of symmetry 3A′ and 3A′′. Based on the shape of the PESs, the 3A′′ should always be more reactive. However, 3A′ is more reactive for energies around the classical barrier.
Phys. Chem. Chem. Phys., 2024,26, 6752-6762
https://doi.org/10.1039/D3CP05510H
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Soft X-ray absorption and fragmentation of tin-oxo cage photoresists
K-edge photoexcitation of n-butyltin-oxo cage photoresist cores leads to (multiple) ionization and butyl group loss.
Phys. Chem. Chem. Phys., 2024,26, 5986-5998
https://doi.org/10.1039/D3CP05428D
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Diversity of protonated mixed pyrene–water clusters investigated by collision induced dissociation
Protonated mixed pyrene–water clusters, (Py)m(H2O)n H+, where m = [1–3] and n = [1–10], are generated using a cryogenic molecular cluster source. Collision induced dissociation is employed to explore the proton localisation in these systems.
Phys. Chem. Chem. Phys., 2024,26, 5947-5961
https://doi.org/10.1039/D3CP05734H
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Dissociative electron attachment to carbon tetrachloride probed by velocity map imaging
Bond-breaking in CCl4via dissociative electron attachment (DEA) has been studied using a velocity map imaging (VMI) spectrometer.
Phys. Chem. Chem. Phys., 2024,26, 5783-5792
https://doi.org/10.1039/D3CP04834A
Dynamics of dissociative electron attachment to aliphatic thiols
Dissociative electron attachment shows functional group-dependent site selectivity in H− ion channels in aliphatic thiols. It also results in energetic S− ions by a sequential dissociation, a reaction applicable to thiol-containing atmospheres.
Phys. Chem. Chem. Phys., 2024,26, 5793-5801
https://doi.org/10.1039/D3CP05456J
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Electron-triggered processes in halogenated carboxylates: dissociation pathways in CF3COCl and its clusters
Bond breaking and making by fast and slow electrons in the trifluoroacetyl chloride molecule and its clusters is revealed.
Phys. Chem. Chem. Phys., 2024,26, 5640-5648
https://doi.org/10.1039/D3CP05387C
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Mid-infrared spectroscopy of 1-cyanonaphthalene cation for astrochemical consideration
We present the low temperature gas-phase vibrational spectrum of ionised 1-cyanonaphthalene (1-CNN+) in the mid-infrared region.
Phys. Chem. Chem. Phys., 2024,26, 4111-4117
https://doi.org/10.1039/D3CP05784D
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Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T = 11.7–177.5 K) and computational (T = 10–400 K) kinetic study
Acetonitrile (CH3CN) is present in the interstellar medium (ISM) in a variety of environments.
Phys. Chem. Chem. Phys., 2024,26, 3632-3646
https://doi.org/10.1039/D3CP04944B
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On the multiphoton ionisation photoelectron spectra of phenol
The mulitphoton ionisation spectra of phenol from S0 to D0 and D1via S1 and S2 are characterised by quantum dynamics simulations including the laser pulse explicitely showing direct and indirect photo-ionisation channels.
Phys. Chem. Chem. Phys., 2024,26, 3451-3461
https://doi.org/10.1039/D3CP05559K
Stimulated radiative association of sodium and chlorine atoms and their ions in a coupled channel treatment
Formation of NaCl by radiative association is studied by non-adiabatic dynamics at background temperatures ranging up to 50 000 K.
Phys. Chem. Chem. Phys., 2024,26, 3342-3349
https://doi.org/10.1039/D3CP05602C
Tracking carbon dioxide adsorbate intramolecular dynamics in pure silica zeolite Silicalite-1 by in situ Raman scattering
Dense carbon dioxide phases, confined in the micropores of a pure siliceous zeolite Silicalite-1, are identified and characterised with the use of in situ Raman scattering, by monitoring the dynamics of the corresponding Fermi resonance.
Phys. Chem. Chem. Phys., 2024,26, 3060-3068
https://doi.org/10.1039/D3CP05443H
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A single resonance Regge pole dominates the forward-angle scattering of the state-to-state F + H2 → FH + H reaction at Etrans = 62.09 meV
The aim of the present paper is to bring clarity, through simplicity, to the important and long-standing problem: does resonance contribute to the forward-angle scattering of the F + H2 reaction?
Phys. Chem. Chem. Phys., 2024,26, 3647-3666
https://doi.org/10.1039/D3CP04734B
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Structure and dynamics of 3′-aminoacetophenone and 4′-aminoacetophenone from rotational spectroscopy
Molecules are flexible objects. Despite the rigidity of the phenyl ring, aminoacetophenones in the gas phase are prototype systems suitable for the study of several internal motions: acetyl torsion, methyl internal rotation and amine roto-inversion.
Phys. Chem. Chem. Phys., 2024,26, 1881-1890
https://doi.org/10.1039/D3CP05608B
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Probing the conformational dynamics of an Ago–RNA complex in water/methanol solution
Argonaute (Ago) proteins mediate target recognition guiding miRNA to bind complementary mRNA primarily in the seed region.
Phys. Chem. Chem. Phys., 2024,26, 2497-2508
https://doi.org/10.1039/D3CP05530B
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Mutual neutralization in collisions of Li+ with CN−
The mutual neutralization reaction in collisions of Li+ with CN− is a promising candidate for rigorous multi-dimensional ab initio studies of atom-molecule charge transfer processes.
Phys. Chem. Chem. Phys., 2024,26, 1977-1983
https://doi.org/10.1039/D3CP05373C
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Benchmarking non-adiabatic quantum dynamics using the molecular Tully models
The on-the-fly direct dynamics variational multi-configuration Gaussian (DD-vMCG) method is validated using the Ibele–Curchod model molecular systems: ethene, DMABN and fulvene.
Phys. Chem. Chem. Phys., 2024,26, 1829-1844
https://doi.org/10.1039/D3CP03964A
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Analysing the stability of He-filled hydrates: how many He atoms fit in the sII crystal?
Multioccupancy and stability of He@sII clathrate hydrates from first-principles computations.
Phys. Chem. Chem. Phys., 2024,26, 2519-2528
https://doi.org/10.1039/D3CP05410A
Delayed photodissociation of the tin cluster Sn22−
The delayed photodecay of tin clusters Sn22− shows a single dissociation pathway by break-off of neutral Sn7. The distribution of decay constants is translated into an energy distribution, deriving the ensemble temperature and dissociation energy.
Phys. Chem. Chem. Phys., 2024,26, 1105-1112
https://doi.org/10.1039/D3CP04476A
Investigating theoretical and experimental cross sections for elastic electron scattering from isoflurane
Absolute differential cross section for elastic electron scattering from the isoflurane molecule, both experiment and theory, at an incident electron energy of 100 eV. A significant match between the two is evident.
Phys. Chem. Chem. Phys., 2024,26, 985-991
https://doi.org/10.1039/D3CP05052A
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Heavy element incorporation in nitroimidazole radiosensitizers: molecular-level insights into fragmentation dynamics
The present study investigates the photofragmentation behavior of iodine-enhanced nitroimidazole-based radiosensitizer model compounds in their protonated form using near-edge X-ray absorption mass spectrometry and quantum mechanical calculations.
Phys. Chem. Chem. Phys., 2024,26, 770-779
https://doi.org/10.1039/D3CP03800A
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Coronene: a model for ultrafast dynamics in graphene nanoflakes and PAHs
Quantum wavepackets are propagated on the excited states of coronene and circumcoronene in the UV-VIS range to study their time evolution. In the figure, the simulated absorption spectra of both systems over the cathedral of the city of Salamanca.
Phys. Chem. Chem. Phys., 2024,26, 174-184
https://doi.org/10.1039/D3CP03656A
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Photodissociation of permanganate (MnO4−) produces the manganese dioxide anion (MnO2−) in an excited triplet state
Photodissociation of permanganate near λ = 500 nm produces electronically excited MnO2−, suggesting a ground state dissociation mechanism.
Phys. Chem. Chem. Phys., 2023,25, 32939-32947
https://doi.org/10.1039/D3CP04576E
Excited-state dynamics and fluorescence lifetime of cryogenically cooled green fluorescent protein chromophore anions
The intrinsic fluorescence lifetime and excited state barrier of the green fluorescent protein (GFP) model chromophore HBDI anion are found in the gas-phase by fs-pump pulse measurements.
Phys. Chem. Chem. Phys., 2023,25, 32868-32874
https://doi.org/10.1039/D3CP04696F
Cryogenic fluorescence spectroscopy of oxazine ions isolated in vacuo
Fluorescence-excitation spectra and dispersed fluorescence spectra of gaseous oxazines at 100 K. Combining vibrationally resolved spectra with TD-DFT calculations enable assignment of important vibrations that couple with the electronic transition.
Phys. Chem. Chem. Phys., 2023,25, 32715-32722
https://doi.org/10.1039/D3CP04615J
Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
Double photoionization of isoxazole molecules leads to hitherto unexplored photodissociation mechanisms and provides deeper insight into the photophysics of five-membered heterocyclic molecules containing two heteroatoms.
Phys. Chem. Chem. Phys., 2023,25, 31655-31666
https://doi.org/10.1039/D3CP03760F
Fragmentation channels of non-fullerene cationic carbon clusters
The unimolecular fragmentation channels of highly excited cationic carbon clusters have been measured with a time-of-flight mass spectrometer after photofragmentation.
Phys. Chem. Chem. Phys., 2023,25, 31118-31124
https://doi.org/10.1039/D3CP03930G
Nonadiabatic molecular dynamics simulations for ultrafast photo-induced ring-opening and isomerization reactions of 2,2-diphenyl-2H-chromene
Potential energy surface profiles for ground state and the first excited-state of 2,2-diphenyl-2H-chromene (DPC) including two conical intersections that govern the ring-opening and photoisomerization reaction dynamics of the DPC system.
Phys. Chem. Chem. Phys., 2023,25, 31363-31373
https://doi.org/10.1039/D3CP04132H
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Collision-induced state-changing rate coefficients for cyanogen backbones NCN 3Σ− and CNN 3Σ− in astrophysical environments
We report quantum calculations involving the dynamics of rotational energy-transfer processes, by collision with He atoms in, of molecular species which share the presence of the CN backbone considered of importance in interstellar environments.
Phys. Chem. Chem. Phys., 2023,25, 30330-30342
https://doi.org/10.1039/D3CP03316C
High-order harmonic generation by aligned homonuclear diatomic cations
We introduce the theory of high-order harmonic generation by homonuclear diatomic cations. The elliptically polarised harmonics can be produced using the orthogonal two-colour field and the cations whose molecular orbital does not have nodal planes.
Phys. Chem. Chem. Phys., 2023,25, 28848-28860
https://doi.org/10.1039/D3CP02447D
Ionizing radiation induces cross-linking of two noncovalently bound collagen mimetic peptide triple helices in the absence of a molecular environment
We show experimental evidence that ionizing radiation is able to cross-link two collagen mimetic peptide triple helices in the gas phase, challenging the previously proposed water-mediated collagen cross-linking mechanism.
Phys. Chem. Chem. Phys., 2023,25, 29249-29256
https://doi.org/10.1039/D3CP03264G
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Potential energy surfaces for singlet and triplet states of the LiH2+ system and quasi-classical trajectory cross sections for H + LiH+ and H+ + LiH
The lowest six potential energy surfaces of LiH2+ were obtained (ic-MRCI-F12 level), where four of them were studied for the first time. Using the quasiclassical trajectory method cross sections were obtained for all the reaction channels.
Phys. Chem. Chem. Phys., 2023,25, 28052-28062
https://doi.org/10.1039/D3CP02959J
Dynamical and electronic properties of anion-pillared metal–organic frameworks for natural gas separation
The increasing demand for natural gas as a clean energy source has emphasized the need for efficient gas separation technologies.
Phys. Chem. Chem. Phys., 2023,25, 27532-27541
https://doi.org/10.1039/D3CP02368K
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Formation of H3O+ and OH by CO2 and N2O trace gases in the atmospheric environment
This study found that CO2 and N2O catalyze a fast production of H3O+ and OH, the main atmospheric oxidant. Theoretical calculations showed that CO2 and N2O are reformed into excited vibrational levels, quenched by collisions in microseconds.
Phys. Chem. Chem. Phys., 2023,25, 25619-25628
https://doi.org/10.1039/D3CP02427J
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Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy
Near-edge X-ray absorption mass spectrometry (NEXAMS) around the N and O K-edges was employed ongas-phase peptides to probe the electronic transitions related totheir protonation sites, namely at basic side chains, the N-terminus and the amide oxygen.
Phys. Chem. Chem. Phys., 2023,25, 25603-25618
https://doi.org/10.1039/D3CP02524A
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Solvation of cationic copper clusters in molecular hydrogen
We underscore a solid agreement between experimental and computational studies on solvation of pristine/protonated Cun+ (n = 1–2) in H2. For instance, with n = 1, the initial shell comprises four covalently bound H2; subsequent ones are non-covalent.
Phys. Chem. Chem. Phys., 2023,25, 25251-25263
https://doi.org/10.1039/D3CP03452F
Simultaneous electrostatic trapping of merged cation & anion beams
Simultaneous trapping of merged cation and anion beams in the HEIBT paves the way for controlled MN of molecular and cluster ions.
Phys. Chem. Chem. Phys., 2023,25, 25701-25710
https://doi.org/10.1039/D3CP03633B
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Interatomic Coulombic decay in small helium clusters
We experimentally and theoretically investigate interatomic Coulombic decay in small helium clusters. The electronic and nuclear dynamics for these systems are studied in detail using the energy distributions of the ionic fragments.
Phys. Chem. Chem. Phys., 2023,25, 25711-25719
https://doi.org/10.1039/D3CP02885B
Electron ionization induced fragmentation pathways of trichloroanisole
This work probes electron-driven ionization of TCA. New fragment ions are identified by mass spectrometry and experimental appearance energies show excellent agreement with calculated threshold energies for the most significant pathways.
Phys. Chem. Chem. Phys., 2023,25, 25361-25367
https://doi.org/10.1039/D3CP02019C
Velocity map imaging with no spherical aberrations
An analytical derivation for achieving velocity map imaging (VMI) with no spherical aberations is described. Simulations show how this method can be used for operating the CSR-ReMi in a VMI mode with an extremely large source volume.
Phys. Chem. Chem. Phys., 2023,25, 25122-25129
https://doi.org/10.1039/D3CP03693F
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H2O˙+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage
This work highlights the importance of the secondary processes at low energies in the radiation damage due to their very large cross sections, and it aims to provide benchmark data for the development of suitable models.
Phys. Chem. Chem. Phys., 2023,25, 24643-24656
https://doi.org/10.1039/D3CP02772D
Secondary ionization of pyrimidine nucleobases and their microhydrated derivatives in helium nanodroplets
Radiation damage in a biological system is studied by secondary ionization of dopant clusters in helium nanodroplets following excitation or ionization of the droplet matrix.
Phys. Chem. Chem. Phys., 2023,25, 24819-24828
https://doi.org/10.1039/D3CP02879H
![Open Access](https://www.rsc-cdn.org/pubs-core/2022.0.147/content/NewImages/open-access-icon-orange.png)
Alkylated green fluorescent protein chromophores: dynamics in the gas phase and in aqueous solution
The excited state dynamics of four derivatives of the green fluorescent protein chromophore are investigated in the gas phase using time-resolved photoelectron spectroscopy and in water femtosecond fluorescence upconversion.
Phys. Chem. Chem. Phys., 2023,25, 23626-23636
https://doi.org/10.1039/D3CP03250G
The impact of non-adiabatic effects on reaction dynamics: a study based on the adiabatic and non-adiabatic potential energy surfaces of CaH2+
The crossover point is precisely situated within the potential well of the first excited state of the CaH2+ system, causing the majority of intermediates within the well to return back to the reactant channel.
Phys. Chem. Chem. Phys., 2023,25, 22744-22754
https://doi.org/10.1039/D3CP02416D
![Open Access](https://www.rsc-cdn.org/pubs-core/2022.0.147/content/NewImages/open-access-icon-orange.png)
Does HNO3 dissociate on gas-phase ice nanoparticles?
Experiments with ice nanoparticles in molecular beams show that individual nitric acid molecules do not fully dissociate.
Phys. Chem. Chem. Phys., 2023,25, 21154-21161
https://doi.org/10.1039/D3CP02757K
![Open Access](https://www.rsc-cdn.org/pubs-core/2022.0.147/content/NewImages/open-access-icon-orange.png)
Gas-phase formation of glycolonitrile in the interstellar medium
The gas-phase reaction between hydroxyl radicals with ketenimine, resulting in the formation of glycolonitrile, exhibits remarkable efficiency in the interstellar medium conditions.
Phys. Chem. Chem. Phys., 2023,25, 20988-20996
https://doi.org/10.1039/D3CP02379F
![Open Access](https://www.rsc-cdn.org/pubs-core/2022.0.147/content/NewImages/open-access-icon-orange.png)
Protomers of the green and cyan fluorescent protein chromophores investigated using action spectroscopy
The photophysics of biochromophore ions often depends on the isomeric or protomeric distribution, yet this distribution, and the individual isomer contributions to an action spectrum, can be difficult to quantify.
Phys. Chem. Chem. Phys., 2023,25, 20405-20413
https://doi.org/10.1039/D3CP02661B
Evaluated electron scattering cross section dataset for gaseous benzene in the energy range 0.1–1000 eV
In this study, a complete and self-consistent cross section dataset for electron transport simulations through gaseous benzene in the energy range 0.1–1000 eV has been critically compiled and evaluated.
Phys. Chem. Chem. Phys., 2023,25, 20510-20518
https://doi.org/10.1039/D3CP01908J
About this collection
This themed collection is devoted to the recent experimental and theoretical advances that aim to understand the connection between the initial energy transfer in interactions between isolated molecules or clusters and photons, electrons, or heavy particles (ions, atoms, molecules), and the related molecular dynamics on timescales spanning more than twenty orders of magnitude - from attoseconds to minutes and beyond. This new knowledge is important for fundamental atomic and molecular physics, chemical physics and physical chemistry, and for a broad range of applications in e.g. astrophysics and -chemistry, atmospheric science, radiotherapy and radiation damage on the nanoscale.
With some exceptions, these publications are based upon work from COST Action CA18212 - Molecular Dynamics in the GAS phase (MD-GAS), supported by COST (European Cooperation in Science and Technology).
Guest Edited by: Henning Zettergren (Stockholm University) and Alicja Domaracka (CNRS-CIMAP).