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Photophysics of indole upon x-ray absorptionFeb 08 2018A photofragmentation study of gas-phase indole (C$_8$H$_7$N) upon single-photon ionization at a photon energy of 420 eV is presented. Indole was primarily inner-shell ionized at its nitrogen and carbon $1s$ orbitals. Electrons and ions were measured in ... More

From Sticky-Hard-Sphere to Lennard-Jones-Type ClustersJan 31 2018Feb 01 2018A relation $\mathcal{M}_{\mathrm{SHS}\to\mathrm{LJ}}$ between the set of non-isomorphic sticky hard sphere clusters $\mathcal{M}_\mathrm{SHS}$ and the sets of local energy minima $\mathcal{M}_{LJ}$ of the $(m,n)$-Lennard-Jones potential $V^\mathrm{LJ}_{mn}(r) ... More

Assessment of interaction-strength interpolation formulas for gold and silver clustersJan 30 2018The performance of functionals based on the idea of interpolating between the weak and the strong-interaction limits the global adiabatic-connection integrand is carefully studied for the challenging case of noble-metal clusters. Different interpolation ... More

Transport of secondary electrons through coatings of ion-irradiated metallic nanoparticlesJan 21 2018Feb 05 2018The transport of low-energy electrons through the coating of a radiosensitizing metallic nanoparticle under fast ion irradiation is analyzed theoretically and numerically. As a case study, we consider a poly(ethylene glycol)-coated gold nanoparticle of ... More

The heteronuclear limit of strong-field ionization: HeH$^+$Jan 15 2018A sophisticated setup for measuring laser-induced fragmentation of an ion beam of helium hydride and an isotopologue at various wavelengths and intensities enables us to study the dynamics of this most fundamental polar molecule. In contrast to the prevailing ... More

Imaging the square of the correlated two-electron wave function of a hydrogen moleculeJan 11 2018The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the constituents is decisive ... More

Multi-dimensional Tensor Network Simulation of Open Quantum Dynamics in Singlet FissionOct 03 2017We develop a powerful tree tensor network states method that is capable of simulating exciton-phonon quantum dynamics of larger molecular complexes and open quantum systems with multiple bosonic environments. We interface this method with ab initio density ... More

Fragmentation of Fullerenes to Linear Carbon ChainsSep 01 2017Small cationic fullerene fragments, produced by electron impact ionization of C60, were mass-selected and accumulated in cryogenic Ne matrixes. Optical absorption spectroscopy of these fragments with up to 18 carbon atoms revealed linear structures. Considering ... More

MicroED structure of Au146(p-MBA)57 at subatomic resolution reveals a twinned FCC clusterJun 24 2017Solving the atomic structure of metallic clusters is fundamental to understanding their optical, electronic, and chemical properties. We report the structure of Au$_{\text{146}}$(p-MBA)$_{\text{57}}$ at subatomic resolution (0.85 {\AA}) using electron ... More

Ion-Induced Molecular Growth in Clusters of Small Hydrocarbon ChainsMay 12 2017We report on studies of collisions between 3 keV Ar$^+$ projectile ions and neutral targets of isolated 1,3-butadiene (C$_4$H$_6$) molecules and cold, loosely bound clusters of these molecules. We identify molecular growth processes within the molecular ... More

Tracing transient charges in expanding clustersDec 15 2016Jun 02 2017We study transient charges formed in methane clusters following ionization by intense near-infrared laser pulses. Cluster ionization by 400 fs ($I=1 \times 10^{14}$ W/cm$^2$) pulses is highly efficient, resulting in the observation of a dominant C$^{3+}$ ... More

Electronic Non-adiabatic Dynamics in Enhanced Ionization of Isotopologues of H$_2^+$ from the Exact Factorization PerspectiveDec 01 2016It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H$_2^+$ can have large contributions arising from dynamical electron-nuclear correlation, going beyond what any electrostatics-based model can provide[1]. ... More

The effective electronic Hartree-Fock equations for the muonic molecules: Toward a muon-specific electronic structure theoryNov 23 2016In this communication, an effective set of the Hartree-Fock equations are derived only for electrons of the muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator. In these equations, a non-Coulombic ... More

Heterodyne-Detected Ultrafast X-Ray Diffraction and Scattering from Nonstationary StatesNov 21 2016Free-electron laser hard X-ray light sources can provide high fluence, femtosecond pulses, enabling the time-resolved probing of structural dynamics and elementary relaxation processes in molecules. Traditional X-ray elastic scattering from crystals in ... More

On Subthreshold Ionization of Helium Droplets, Ejection of He+, and the Role of AnionsNov 21 2016The mechanism of ionization of helium droplets has been investigated in numerous reports but one observation has not found a satisfactory explanation: How are $He^+$ ions formed and ejected from undoped droplets at electron energies below the ionization ... More

Energy loss spectroscopy of Buckminster C60 with twisted electrons: Influence of orbital angular momentum transfer on plasmon generationNov 11 2016Recent experimental progress in creating and controlling singular electron beams that carry orbital angular momentum allows for new types of local spectroscopies. We theoretically investigate the twisted-electron energy loss spectroscopy (EELS) from the ... More

Hydrogen bonds vs. $π$-stacking interactions in the p-aminophenol...p-cresol dimer: an experimental and theoretical studyNov 09 2016The gas phase structure and excited state lifetime of the p-aminophenol...p-cresol heterodimer have been investigated by REMPI and LIF spectroscopy with nanosecond laser pulses and pump-probe experiments with picosecond laser pulses as a model system ... More

Electronic structure contribution to hydrogen bonding interaction of a water dimerNov 07 2016Hydrogen bond (H-bond) covalency has recently been observed in ice and liquid water, while the penetrating molecular orbitals (MOs) in the H-bond region of most typical water dimer system, (H2O)2, have also been discovered. However, obtaining the quantitative ... More

A 3D printed beam splitter for polar neutral moleculesNov 07 2016We describe a beam splitter for polar neutral molecules. An electrostatic hexapole initially confines and guides a supersonic expansion of ammonia, and it then smoothly transforms into two bent quadrupole guides, thus splitting the molecular beam in two ... More

Diffractive imaging of transient electronic core-shell structures in a nanoplasmaNov 03 2016We have recorded the coherent diffraction images of individual xenon clusters using intense extreme ultraviolet free-electron laser pulses tuned to atomic and ionic resonances in order to elucidate the influence of light induced electronic changes on ... More

Excitation of H$_{2}^{+}$ with one-cycle laser pulses: Shaped post-laser-field electronic oscillations, generation of higher- and lower-order harmonicsOct 29 2016Non Born-Oppenheimer quantum dynamics of H$_{2}^{+}$ excited by shaped one-cycle laser pulses linearly polarized along the molecular axis have been studied by the numerical solution of the time-dependent Schr\"odinger equation within a %three-body three-dimensional ... More

Density matrix based time-dependent configuration interaction approach to ultrafast spin-flip dynamicsOct 28 2016Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic time scales. Spin-flip dynamics is usually considered in the context of valence electronic states, where spin-orbit coupling is weak and ... More

Density matrix based time-dependent configuration interaction approach to ultrafast spin-flip dynamicsOct 28 2016Nov 01 2016Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic time scales. Spin-flip dynamics is usually considered in the context of valence electronic states, where spin-orbit coupling is weak and ... More

Optimized long-range corrected density functionals for electronic and optical properties of bare and ligated CdSe quantum dotsOct 25 2016The reliable prediction of optical and fundamental gaps of finite size systems using density functional theory requires to account for the potential self-interaction error, which is notorious for degrading the description of charge transfer transitions. ... More

Attosecond electronic and nuclear quantum photodynamics of ozone monitored with time and angle resolved photoelectron spectraOct 21 2016Recently we reported a series of numerical simulations proving that it is possible in principle to create an electronic wave packet and subsequent electronic motion in a neutral molecule photoexcited by a UV pump pulse within a few femtoseconds. We considered ... More

Coherent diffractive imaging of single helium nanodroplets with a high harmonic generation sourceOct 19 2016Coherent diffractive imaging of individual free nanoparticles has opened novel routes for the in-situ analysis of their transient structural, optical, and electronic properties. So far, single-particle diffraction was assumed to be feasible only at extreme ... More

Higher-order recoil corrections for triplet states of the helium atomOct 13 2016Nuclear recoil corrections of order $\alpha^6\,m^2/M$ are calculated for the lowest-lying triplet states of the helium atom. It improves the theoretical prediction for the isotope shift of the $2^3S-2^3P$ transition energy and influences the determination ... More

Quasiparticle approach to molecules interacting with quantum solventsOct 05 2016Understanding the behavior of molecules interacting with superfluid helium represents a formidable challenge and, in general, requires approaches relying on large-scale numerical simulations. Here we demonstrate that experimental data collected over the ... More

Effects of exchange-correlation potentials on the density functional description of C_60 versus C_240 photoionizationOct 02 2016We study the photoionization properties of the C_60 versus C_240 molecule in a spherical jellium frame of density functional method. Two different approximations to the exchange-correlation (xc) functional are used: (i) The Gunnerson-Lundqvist parametrization ... More

Ubiquitous diffraction resonances in positronium formation from fullerenesOct 02 2016Due to the dominant electron capture by positrons from the molecular wall and the spatial dephasing across the wall-width, a powerful diffraction effect universally underlies the positronium (Ps) formation from fullerenes. This results into trains of ... More

Dynamic nuclear polarization and relaxation of H and D atoms in solid mixtures of hydrogen isotopesSep 30 2016We report on a study of Dynamic Nuclear Polarization and electron and nuclear spin relaxation of atomic hydrogen and deuterium in solid molecular matrices of H$_{2}$, D$_{2}$, and HD mixtures. The electron and nuclear spin relaxation times ($T_{1e}$ and ... More

Scattering intensity limit value at very small anglesSep 30 2016The existence of the limit of a sample scattering intensity, as the scattering vector approaches zero, requires and is ensured by the property that the mean value of the scattering density fluctuation over volume $V$ asymptotically behaves, at large $V$s, ... More

Crystallographic orientation and induced potential effects in photoelectron emission from metal surfaces by ultrashort laser pulsesSep 28 2016The influence of the crystallographic orientation of a typical metal surface, like aluminum, on electron emission spectra produced by grazing incidence of ultrashort laser pulses is investigated by using the band-structure-based-Volkov (BSB-V) approximation. ... More

Libration of strongly-oriented polar molecules inside a superfluidSep 26 2016We study a polar molecule immersed into a superfluid environment, such as a helium nanodroplet or a Bose-Einstein condensate, in the presence of an intense electrostatic field. We show that coupling of the molecular pendular motion, induced by the field, ... More

Libration of strongly-oriented polar molecules inside a superfluidSep 26 2016Sep 29 2016We study a polar molecule immersed into a superfluid environment, such as a helium nanodroplet or a Bose-Einstein condensate, in the presence of an intense electrostatic field. We show that coupling of the molecular pendular motion, induced by the field, ... More

Electrostatic deflection of a molecular beam of massive neutral particles: Fully field-oriented polar molecules within superfluid nanodropletsSep 24 2016Electric deflection measurements on liquid helium nanodroplets doped with individual polar molecules demonstrate that the cold superfluid matrix enables full orientation of the molecular dipole along the external field. This translates into a deflection ... More

Electrostatic deflection of a molecular beam of massive neutral particles: Fully field-oriented polar molecules within superfluid nanodropletsSep 24 2016Nov 18 2016Electric deflection measurements on liquid helium nanodroplets doped with individual polar molecules demonstrate that the cold superfluid matrix enables full orientation of the molecular dipole along the external field. This translates into a deflection ... More

Dynamics of fragmentation and multiple vacancy generation in irradiated single-walled carbon nanotubesSep 23 2016The results from mass spectrometry of clusters sputtered from Cs+ irradiated single-walled carbon nano-tubes (SWCNTs) as a function of energy and dose identify the nature of the resulting damage in the form of multiple vacancy generation. For pristine ... More

Photo-stability of super-hydrogenated PAHs determined by action spectroscopy experimentsSep 14 2016We have investigated the photo-stability of pristine and super-hydrogenated pyrene cations C$_{16}$H$_{10+m}^+, m = 0,6, \mathrm{\ or\ } 16$) by means of gas-phase action spectroscopy. Optical absorption spectra and photo-induced dissociation mass spectra ... More

A local order metric for condensed phase environmentsSep 11 2016We introduce a local order metric (LOM) that measures the degree of order in the neighborhood of an atomic or molecular site in a condensed medium. The LOM maximizes the overlap between the spatial distribution of sites belonging to that neighborhood ... More

Mass spectrometric identification of C60 fragmentation regimes under energetic Cs+ bombardmentSep 07 2016Three C60 fragmentation regimes in fullerite bombarded by Cs+ are identified as a function of its energy. C2 is the major species sputtered at all energies. For E(Cs+) < 1 keV C2 emissions dominate. C2 and C1 have highest intensities between 1 and 3 keV ... More

Evolution of clusters in energetic heavy ion bombarded amorphous graphiteSep 07 2016Carbon clusters have been generated by a novel technique of energetic heavy ion bombardment of amorphous graphite. The evolution of clusters and their subsequent fragmentation under continuing ion bombardment is revealed by detecting various clusters ... More

Fission of Multiply Charged Cesium and Potassium Clusters in Helium Droplets - Approaching the Rayleigh LimitSep 05 2016Sep 06 2016Electron ionization of helium droplets doped with cesium or potassium results in doubly and, for cesium, triply charged cluster ions. The smallest observable doubly charged clusters are $Cs_{9}^{2+}$ and $K_{11}^{2+}$; they are a factor two smaller than ... More

Experimental evidence for the influence of charge on the adsorption capacity of carbon dioxide on charged fullerenesSep 05 2016We show, with both experiment and theory, that adsorption of $CO_2$ is sensitive to charge on a capturing model carbonaceous surface. In the experiment we dope superfluid helium droplets with $C_{60}$ and $CO_2$ and expose them to ionising free electrons. ... More

Dipolar dissociation dynamics in electron collisions with oxygen moleculesAug 30 2016The dipolar dissociation of molecular oxygen due to 21-35 eV energy electron collision has been studied using the time sliced velocity map imaging technique. A rough estimation about the threshold of the process and the kinetic energy and angular distribution ... More

Desorption Dynamics of Rb_2 Molecules off the Surface of Helium NanodropletsAug 23 2016The desorption dynamics of rubidium dimers (Rb_2) off the surface of helium nanodroplets induced by laser excitation is studied employing both nanosecond and femtosecond ion imaging spectroscopy. Similarly to alkali metal atoms, we find that the Rb_2 ... More

Dipolar dissociation dynamics in electron collisions with carbon monoxideAug 19 2016Dipolar dissociation processes in the electron collisions with carbon monoxide have been studied using time of flight (TOF) mass spectroscopy in combination with the highly differential velocity slice imaging (VSI) technique. Probing ion-pair states both ... More

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field DevelopmentAug 19 2016Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced models have also been proposed, using the distributed ... More

Polymer as a function of monomer: Analytical quantum modelingAug 14 2016To identify an analytical relation between the properties of polymers and their's monomer a Metal-Molecule-Metal (MMM) junction has been presented as an interesting and widely used object of research in which the molecule is a polymer which is able to ... More

The effect of chirped intense femtosecond laser pulses on the Argon clusterAug 12 2016The interaction of intense femtosecond laser pulses with atomic Argon clusters has been investigated by using nano-plasma model. Based on the dynamic simulations, ionization process, heating and expansion of a cluster after irradiation by femtosecond ... More

Efficient and accurate modeling of electron photoemission in nanostructures with TDDFTAug 09 2016Aug 12 2016We review different computational methods for the calculation of photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses using time-dependent density-functional theory (TDDFT) that are suitable for the description ... More

Comment on "K. Hansen, Int. J. Mass Spectrom. 399-400 (2016)51"Aug 02 2016The comment by K. Hansen suggests that the time-of-flight mass spectrometry data in one table in our paper from 2103 in IJMS should be due to a proton contamination and correspond to protons p instead of deuterons D. The evidence for such a suggestion ... More

The twofold diabatization of the KRb $(1\sim 2)^1Π$ complex in the framework of \emph{ab initio} and deperturbation approachesJul 31 2016We performed a diabatization of the mutually perturbed $1^1\Pi$ and $2^1\Pi$ states of KRb based on both electronic structure calculation and direct coupled-channel deperturbation analysis of experimental energies. The potential energy curves (PECs) of ... More

Two-particle interference of electron pairs on a molecular levelJul 25 2016We investigate the photo-doubleionization of $H_2$ molecules with 400 eV photons. We find that the emitted electrons do not show any sign of two-center interference fringes in their angular emission distributions if considered separately. In contrast, ... More

Remarkable Hydrogen Storage on Beryllium Oxide Clusters: First Principles CalculationsJul 25 2016Since the current transportation sector is the largest consumer of oil, and subsequently responsible for major air pollutants, it is inevitable to use alternative renewable sources of energies for vehicular applications. The hydrogen energy seems to be ... More

Ab initio Calculations of Optical Properties of ClustersJul 23 2016We have performed systematic large-scale all-electron correlated calculations on boron Bn, aluminum Aln and magnesium Mgn clusters (n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were considered, and ... More

Elusive structure of helium trimersJul 20 2016Over the years many He-He interaction potentials have been developed, some very sophisticated, including various corrections beyond Born-Oppenheimer approximation. Most of them were used to predict properties of helium dimers and trimers, examples of ... More

Theory of inclusive breakup cross section for Borromean nuclei within a four-body spectator modelJul 19 2016Sep 04 2016We develop a model to treat the inclusive non-elastic break up reactions involving weakly bound three-cluster nuclei. Borromean, two-nucleon, halo nuclei are candidates of unstable three-fragments projectiles. The model is based on the theory of inclusive ... More

Molecular beam brightening by shock-wave suppressionJul 17 2016Supersonic beams are a prevalent source of cold molecules utilized in the study of chemical reactions, atom interferometry, gas-surface interactions, precision spectroscopy, molecular cooling and more. The triumph of this method emanates from the high ... More

Methodology of Parameterization of Molecular Mechanics Force Field From Quantum Chemistry Calculations using Genetic Algorithm: A case study of methanolJul 14 2016Jul 16 2016In molecular dynamics (MD) simulation, force field determines the capability of an individual model in capturing physical and chemistry properties. The method for generating proper parameters of the force field form is the key component for computational ... More

Endohedrally confined hydrogen atom with a moving nucleusJul 13 2016We studied the hydrogen atom as a system of two quantum particles in different confinement conditions; a spherical-impenetrable-wall cavity and a fullerene molecule cage. The motion is referred to the center of spherical cavities, and the Schr\"{o}dinger ... More

Stochastic TDHF in an exactly solvable modelJul 13 2016We apply in a schematic model a theory beyond mean-field, namely Stochastic Time-Dependent Hartree-Fock (STDHF), which includes dynamical electron-electron collisions on top of an incoherent ensemble of mean-field states by occasional 2-particle-2-hole ... More

Coherent control using kinetic energy and the geometric phase of a conical intersectionJul 09 2016Aug 04 2016Conical intersections (CI) between molecular potential energy surfaces with non-vanishing non-adiabatic couplings generally occur in any molecule consisting of at least three atoms. They play a fundamental role in describing the molecular dynamics beyond ... More

Sub-picosecond energy transfer from a highly intense THz pulse to water: a computational study based on the TIP4P/2005 modelJul 08 2016The dynamics of ultrafast energy transfer to water clusters and to bulk water by a highly intense, sub-cycle THz pulse of duration $\approx$~150~fs is investigated in the context of force-field molecular dynamics simulations. We focus our attention on ... More

Towards controlling the dissociation probability by light-induced conical intersectionsJul 08 2016Light-induced conical intersections (LICIs) can be formed both by standing or by running laser waves. The position of a LICI is determined by the laser frequency while the laser intensity controls the strength of the nonadiabatic coupling. Recently, it ... More

Calculation of x-ray scattering patterns from nanocrystals at high x-ray intensityJul 07 2016We present a generalized method to describe the x-ray scattering intensity of the Bragg spots in a diffraction pattern from nanocrystals exposed to intense x-ray pulses. Our method involves the subdivision of a crystal into smaller units. In order to ... More

Ultrafast molecular dynamics of dissociative ionization in OCS probed by soft X-ray synchrotron radiationJun 28 2016Aug 15 2016Soft X-rays (90-173 eV) from the 3rd generation Canadian Light Source have been used in conjunction with a multi coincidence time and position sensitive detection apparatus to observe the dissociative ionization of OCS. By varying the X-ray energy we ... More

First-principles structure search for the stable isomers of stoichiometric WS2 nano-clustersJun 27 2016In this paper, we employ evolutionary algorithm along with the full-potential density functional theory (DFT) computations to perform a comprehensive search for the stable structures of stoichiometric (WS2)n nano-clusters (n=1-9), within three different ... More

First-Principles Correlated Electron Calculations of Photoabsorption in Small Sodium ClustersJun 27 2016We present correlated electron calculations of the linear photoabsorption spectra of small neutral closed- and open-shell sodium clusters (Na$_{n}$, n=2-6), as well as closed-shell cation clusters (Na$_{n}$$^{+}$, n=3, 5). We have employed the configuration ... More

Optimal control with non-adiabatic Molecular Dynamics: application to the Coulomb explosion of Sodium clustersJun 24 2016We present an implementation of optimal control theory for the first-principles non-adiabatic Ehrenfest Molecular Dynamics model, which describes a condensed matter system by considering classical point-particle nuclei, and quantum electrons, handled ... More

Mechanism of High-Order Harmonic Generation from Periodic PotentialsJun 21 2016We study numerically the Bloch electron wave-packet dynamics in periodic potentials to simulate laser-solid interactions. We introduce a quasi-classical model in the \emph{k} space combined with the energy band structure to understand the high-order harmonic ... More

Resonant spectra of quadrupolar anionsJun 15 2016In quadrupole-bound anions, an extra electron is attached at a sufficiently large quadrupole moment of a neutral molecule, which is lacking a permanent dipole moment. The nature of the bound states and low-lying resonances of such anions is of interest ... More

Imaging the Breakdown of Molecular Frame Dynamics through Rotational UncouplingJun 08 2016We have observed directly in the time domain the uncoupling of electron motion from the molecular frame due to rotational-electronic coupling in a molecular Rydberg system. In contrast to Born- Oppenheimer dynamics, in which the electron is firmly fixed ... More

Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and leadJun 07 2016Sep 14 2016We derive structural and binding energy trends for twenty amino acids, their dipeptides, and their interactions with the divalent cations Ca$^{2+}$, Ba$^{2+}$, Sr$^{2+}$, Cd$^{2+}$, Pb$^{2+}$, and Hg$^{2+}$. The underlying data set consists of 45,892 ... More

Electron motion enhanced high harmonic generation in xenon clustersJun 06 2016Atomic clusters presents an isolated system that models the bulk materials whose mechanism of HHG remains uncertain, and a promising medium to produce HHG beyond the limited conversion efficiency for gaseous atoms. Here we reveal that the oscillation ... More

The Cryogenic Storage Ring CSRJun 05 2016An electrostatic cryogenic storage ring, CSR, for beams of anions and cations with up to 300 keV kinetic energy per unit charge has been designed, constructed and put into operation. With a circumference of 35 m, the ion-beam vacuum chambers and all beam ... More

Correlation effects and orbital magnetism of Co clustersMay 31 2016Recent experiments on isolated Co clusters have shown huge orbital magnetic moments in comparison with their bulk and surface counterparts. These clusters hence provide the unique possibility to study the evolution of the orbital magnetic moment with ... More

Magnetism and exchange interaction of small rare-earth clusters; Tb as a representativeMay 31 2016Here we follow, both experimentally and theoretically, the development of magnetism in Tb clusters from the atomic limit, adding one atom at a time. The exchange interaction is, surprisingly, observed to drastically increase compared to that of bulk, ... More

The valence and spectral properties of rare-earth clustersMay 31 2016The rare-earths are known to have intriguing changes of the valence, depending on chemical surrounding or geometry. Here we make predictions from theory that combines density functional theory with atomic multiplet-theory, on the transition of valence ... More

Ultrafast charge redistribution in small iodine containing moleculesMay 30 2016Jun 03 2016The competition between intra molecular charge redistribution and fragmentation has been studied in small molecules containing iodine by using intense ultrashort pulses in the extreme ultraviolet regime (XUV). We show that after an element specific inner-shell ... More

Free energy of singular sticky-sphere clustersMay 27 2016Aug 16 2016Networks of particles connected by springs model many condensed-matter systems, from colloids interacting with a short-range potential, to complex fluids near jamming, to self-assembled lattices, to origami-inspired materials. Under small thermal fluctuations ... More

Attosecond delay of xenon $4d$ photoionization at the giant resonance and Cooper minimumMay 25 2016A Kohn-Sham time-dependent local-density-functional scheme is utilized to predict attosecond time delays of xenon 4d photoionization that involves the 4d giant dipole resonance and Cooper minimum. The fundamental effect of electron correlations to uniquely ... More

Femtosecond dynamics of correlated many-body states in C$_{60}$ fullerenesMay 25 2016Fullerene complexes may play a key role in the design of future molecular electronics and nanostructured devices with potential applications in light harvesting using organic solar cells. Charge and energy flow in these systems is mediated by many-body ... More

Femtosecond dynamics of correlated many-body states in C$_{60}$ fullerenesMay 25 2016Oct 05 2016Fullerene complexes may play a key role in the design of future molecular electronics and nanostructured devices with potential applications in light harvesting using organic solar cells. Charge and energy flow in these systems is mediated by many-body ... More

Series of broad resonances in atomic three-body systemsMay 24 2016We re-examine the series of resonances found earlier in atomic three-body systems by solving the Faddeev-Merkuriev integral equations. These resonances are rather broad and line-up at each threshold with gradually increasing gaps, the same way for all ... More

Molecular movie for the isomerization of acetylene dication made by time resolved Coulomb imagingMay 18 2016Experimental evidence has pointed toward the existence of ultrafast proton migration and isomerization as a key process for acetylene and its ions, however the actual mechanism for ultrafast isomerization of the acetylene [HCCH]2+ to vinylidene [H2CC]2+ ... More

Ultrafast Isomerization in Acetylene Dication: To Be or Not To BeMay 18 2016Nov 08 2016Experimental evidence has pointed toward the existence of ultrafast proton migration and isomerization as a key process for acetylene and its ions, however the actual mechanism for ultrafast isomerization of the acetylene [HCCH]2+ to vinylidene [H2CC]2+ ... More

The interaction of $He^{-}$ with fullerenesMay 02 2016The effects of interactions between He- and clusters of fullerenes in helium nanodroplets are described. Electron transfer from $He^{-}$ to $(C_{60})_n$ and $(C_{70})_n$ clusters results in the formation of the corresponding fullerene cluster dianions. ... More

Algebraic theory of endohedrally confined diatomic molecules: application to H$_2$@C$_{60}$Apr 30 2016Aug 11 2016A simple and yet powerful approach for modeling the structure of endohedrally confined diatomic molecules is introduced. The theory, based on a u(4)+u(3) dynamical algebra, combines u(4), the vibron model dynamical algebra, with a u(3) dynamical algebra ... More

On the hyperfine structures of the ground state(s) in the ${}^{6}$Li and ${}^{7}$Li atomsApr 28 2016May 28 2016Hyperfine structure of the ground $2^{2}S-$states of the three-electron atoms and ions is investigated. By using our recent numerical values for the doublet electron density at the atomic nucleus we determine the hyperfine structure of the ground (doublet) ... More

Competition between Alkalide Characteristics and Nonlinear Optical Properties in OLi3-M-Li3O (M=Li, Na and K) ComplexesApr 24 2016Alkalides possess enhanced nonlinear optical (NLO) responses due to localization of excess electrons on alkali metals. We have proposed a new class of alkalides by sandwiching alkali atoms (M) between two Li3O superalkali clusters at MP2/6-311++G(d,p) ... More

Modeling of nanoparticle coatings for medical applicationsApr 22 2016Gold nanoparticles (AuNPs) have been shown to possess properties beneficial for the treatment of cancerous tumors by acting as radiosensitizers for both photon and ion radiation. Blood circulation time is usually increased by coating the AuNPs with poly(ethylene ... More

Photoionization of multishell fullerenes studied by ab initio and model approachesApr 21 2016Photoionization of two buckyonions, C$_{60}$@C$_{240}$ and C$_{20}$@C$_{60}$, is investigated by means of time-dependent density-functional theory (TDDFT). The TDDFT-based photoabsorption spectrum of C$_{60}$@C$_{240}$, calculated in a broad photon energy ... More

Photoionization of multishell fullerenes studied by ab initio and model approachesApr 21 2016Oct 25 2016Photoionization of two buckyonions, C$_{60}$@C$_{240}$ and C$_{20}$@C$_{60}$, is investigated by means of time-dependent density-functional theory (TDDFT). The TDDFT-based photoabsorption spectrum of C$_{60}$@C$_{240}$, calculated in a broad photon energy ... More

Accurate computations of bound state properties in three- and four-electron atomic systems in the basis of multi-dimensional gaussoidsApr 21 2016Jul 07 2016Results of accurate computations of bound states in three- and four-electron atomic systems are discussed. Bound state properties of the four-electron lithium ion Li$^{-}$ in its ground $2^{2}S-$state are determined from the results of accurate, variational ... More

Analysis of the carbonyl group stretching vibrations in some structural fragments of poly-3-hydroxybutyrateApr 04 2016The structure and the medium effects exerted on the spectral characteristics of the carbonyl group stretching vibrations in some structural fragments of poly-3-hydroxybutyrate have been analyzed. Calculations of the equilibrium configurations and IR spectra ... More

Efficiency of Dopant-Induced Ignition of Helium NanoplasmasMar 29 2016Helium nanodroplets irradiated by intense near-infrared laser pulses ignite and form highly ionized nanoplasmas even at laser intensities where helium is not directly ionized by the optical field, provided the droplets contain a few dopant atoms. We present ... More

Ultrafast fluorescent decay induced by metal-mediated dipole-dipole interaction in two-dimensional molecular aggregatesMar 27 2016May 11 2016Two-dimensional molecular aggregate (2DMA), a thin sheet of strongly interacting dipole molecules self-assembled at close distance on an ordered lattice, is a fascinating fluorescent material. It is distinctively different from the single or colloidal ... More

Charge and spin dynamics in nanostructures driven by broadband ultrashort pulsesMar 22 2016This article gives an overview on recent theoretical progress in controlling the charge and spin dynamics in nanostructures by means of ultrashort, broadband electromagnetic pulses. A particular focus is put on so-called half-cycle and single-cycle pulses ... More

Charge and spin dynamics driven by ultrashort extreme broadband pulses: a theory perspectiveMar 22 2016Nov 22 2016This article gives an overview on recent theoretical progress in controlling the charge and spin dynamics in low-dimensional electronic systems by means of ultrashort and ultrabroadband electromagnetic pulses. A particular focus is put on sub-cycle and ... More