Highly accurate HF dimer ab initio potential energy surfaceA very accurate, (HF)2 potential energy surface (PES) is constructed based on \ calculations performed using the MOLPRO package at the CCSD(T) level of theory with an aug-cc-pvQz-F12 basis set…Roman I. Ovsyannikov, Vladimir Yu. Makhnev, Nikolai F. Zobov et al.·Jul 13, 2021SaveLearn
Towards fully ab initio simulation of atmospheric aerosol nucleationAtmospheric aerosol nucleation contributes to more than half of cloud condensation nuclei globally. The emissions, properties and concentrations of atmospheric aerosols or aerosol precursors could…Shuai Jiang, Yi-Rong Liu, Teng Huang et al.·Jul 10, 2021SaveLearn
Fourfold Differential Photoelectron Circular DichroismWe report on a joint experimental and theoretical study of photoelectron circular dichroism (PECD) in methyloxirane. By detecting O 1s-photoelectrons in coincidence with fragment ions, we deduce the…K. Fehre, N. M. Novikovskiy, S. Grundmann et al.·Jun 27, 2021SaveLearn
Dynamics of photo-excited Cs atoms attached to helium nanodropletsWe present an experimental study of the dynamics following the photo-excitation and subsequent photo-ionization of single Cs atoms on the surface of helium nanodroplets. The dynamics of…Nicolas Rendler, Audrey Scognamiglio, Katrin Dulitz et al.·Jun 23, 2021SaveLearn
Fission of charged nano-hydrated ammonia clusters -- microscopic insights on the nucleation processesWhile largely studied on the macroscopic scale, the dynamics leading to nucleation and fission processes in atmospheric aerosols are still poorly understood at the molecular level. Here, we present a…Bart Oostenrijk, Darío Barreiro, Noelle Walsh et al.·Jun 21, 2021SaveLearn
Molecular origin of viscoelasticity in mineralized collagen fibrilsBone is mineralized tissue constituting the skeletal system, supporting and protecting body organs and tissues. At the molecular level, mineralized collagen fibril is the basic building block of bone…Mario Milazzo, Alessio David, Gang Seob Jung et al.·Jun 15, 2021SaveLearn
Density functional study of the variants of inter-Coulombic decay resonances in the photoionization of Cl@C60Inter-Coulombic decay (ICD) resonances in the photoionization of Cl@C60 endofullerene molecule are calculated using a perturbative density functional theory (DFT) method. This is the first ICD study…Ruma De, Esam Ali, Steven T. Manson et al.·Jun 10, 2021SaveLearn
Electron vacancy-level dependent hybrid photoionization of F-@C60+ moleculeOur previous studies [J. Phys. B 53, 125101 (2020); Euro. Phys. J. D 74, 191 (2020)] have predicted that the atom-fullerene hybrid photoionization properties for X = Cl, Br and I endohedrally…Esam Ali, Taylor O'Brien, Andrew Dennis et al.·Jun 4, 2021SaveLearn
Insights on the coupling between vibronically active molecular vibrations and lattice phonons in molecular nanomagnetsSpin-lattice relaxation is a key open problem to understand the spin dynamics of single-molecule magnets and molecular spin qubits. While modelling the coupling between spin states and local…Aman Ullah, José J. Baldoví, Alejandro Gaita-Ariño et al.·Jun 4, 2021SaveLearn
Quantum Chemical Calculation of Molecules in Magnetic FieldThis review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic…Mihir Date, R. W. A Havenith·May 28, 2021SaveLearn
Infrared spectra of both isomers of CO2-CO in the CO2 3 regionExtensive infrared spectra of the weakly-bound CO2-CO dimer are observed in the carbon dioxide 3 asymmetric stretch region (~2350 cm-1) using a tunable infrared OPO laser source to probe a…A. J. Barclay, A. R. W. McKellar, N. Moazzen-Ahmadi·May 27, 2021SaveLearn
Production of CO3+ through the Strong-Field Ionization and Coulomb Explosion of Formic Acid DimerFemtosecond laser pulses are utilized to drive multiple ionization in gas-phase formic acid dimers and ions are studied using time-of-flight mass spectrometry. The interaction of formic acid dimer…Shaun F. Sutton, Dane M. Miller, Lenin M. Quiroz et al.·May 7, 2021SaveLearn
Collective enhancement of above threshold ionization by resonantly excited helium nanodropletsClusters and nanodroplets hold the promise of enhancing high-order nonlinear optical effects due to their high local density. However, only moderate enhancement has been demonstrated to date. Here,…R. Michiels, M. Abu-samha, L. B. Madsen et al.·May 5, 2021SaveLearn
Laser-induced Coulomb explosion imaging of (C6H5Br)2 and C6H5Br-I2 dimers in helium nanodroplets using the Timepix3We have deduced the structure of the bromobenzene--I2 heterodimer and the (bromobenzene)2 homodimer inside helium droplets using a combination of laser-induced alignment, Coulomb…Constant Schouder, Adam S. Chatterley, Melby Johny et al.·May 3, 2021SaveLearn
Coulomb explosion imaging of carbon monoxide dimersWe report on experimental results obtained from collisions of slow highly charged Ar9+ ions with a carbon monoxide dimer (CO)2 target. A COLTRIMS setup and a Coulomb explosion imaging approach are…A. Méry, V. Kumar, X. Fléchard et al.·Apr 29, 2021SaveLearn
A Quantum Chemical Approach for the Characterization of the Interaction Potential of Propylene Oxide with Rare-Gas Atoms (He, Ne, Ar)Propylene oxide is one of the simplest organic chiral molecules and has attracted considerable interest from the scientific community a few years ago, when it was discovered in the interstellar…Patricia R. P. Barreto, Ana Claudia P. S. Cruz, Henrique O. Euclides et al.·Apr 28, 2021SaveLearn
Molecular dynamics characterisation of radiosensitising coated gold nanoparticles in aqueous environmentFunctionalized metal nanoparticles (NPs) have been proposed as promising radiosensitizing agents for more efficient radiotherapy treatment using photons and ion beams. Radiosensitizing properties of…Alexey V. Verkhovtsev, Adam Nichols, Nigel J. Mason et al.·Apr 25, 2021SaveLearn
New infrared spectra of CO2-Xe: modeling Xe isotope effects, intermolecular bend and stretch, and symmetry breaking of the CO2 bendThe infrared spectrum of the weakly-bound CO2-Xe complex is studied in the region of the carbon dioxide nu3 fundamental vibration (~2350 cm-1), using a tunable OPO laser source to probe a pulsed…A. J. Barclay, A. R. W. McKellar, Colin M. Western et al.·Apr 13, 2021SaveLearn
Conformational composition of propanol in gaseous state and in matrix isolationConformational analysis of the experimentally recorded IR absorption spectra of propanol in a gaseous state and in a low-temperature argon matrix at 20 K and at 35 K was carried out for different…Iryna Doroshenko, Laziz Meyliev, Bahrom Kuyliev·Apr 4, 2021SaveLearn
Molecular Nature of Thermodynamics and its Application to Nanosize Particle SystemsThe origins of thermodynamics from the microscopic properties of matter have not been satisfactorily accounted for. This work presents a formulation that connects Lagrangian mechanics to…Eduardo Hernández-Huerta, Ruben Santamaria, Tomás Rocha Rinza·Apr 1, 2021SaveLearn
Fluorescence intensity correlation imaging with high resolution and elemental contrast using intense x-ray pulsesWe theoretically investigate the fluorescence intensity correlation (FIC) of Ar clusters and Mo-doped iron oxide nanoparticles subjected to intense, femtosecond and sub-femtosecond XFEL pulses for…Phay J. Ho, Christopher J. Knight, Linda Young·Mar 29, 2021SaveLearn
Observation of intermolecular Coulombic decay in liquid waterWe report the first observation of intermolecular Coulombic decay (ICD) in liquid water following inner-valence ionization. By combining a monochromatized table-top high-harmonic source with a liquid…Pengju Zhang, Conaill Perry, Tran Trung Luu et al.·Mar 27, 2021SaveLearn
Ab initio calculations of the spectrum of lawrenciumPlanned optical spectroscopy experiments in lawrencium (Lr, Z = 103) require accurate theoretical predictions of the location of spectral lines in order to narrow the experimental search window. We…E. V. Kahl, S. Raeder, E. Eliav et al.·Mar 21, 2021SaveLearn
Unravelling the Full Relaxation Dynamics of Superexcited Helium NanodropletsThe relaxation dynamics of superexcited superfluid He nanodroplets is thoroughly investigated by means of extreme-ultraviolet (XUV) femtosecond electron and ion spectroscopy complemented by…Jakob D. Asmussen, Rupert Michiels, Katrin Dulitz et al.·Mar 10, 2021SaveLearn
Single-shot electron imaging of dopant-induced nanoplasmasWe present single-shot electron velocity-map images of nanoplasmas generated from doped helium nanodroplets and neon clusters by intense near-infrared and mid-infrared laser pulses. We report a large…C. Medina, D. Schomas, N. Rendler et al.·Feb 25, 2021SaveLearn