The catalytic effect of water in basic hydrolysis of CO32- in hydrated clustersThe hydration of ions in nanoscale hydrated clusters is ubiquitous and essential in many physical and chemical processes. Here we show that the hydrolysis reaction is strongly affected by relative…Hang Xiao, Xiaoyang Shi, Yayun Zhang et al.·Feb 10, 2017SaveLearn
First-principles insights into ultrashort laser spectroscopy of molecular nitrogenIn this research, we employ accurate time-dependent density functional calculations for ultrashort laser spectroscopy of nitrogen molecule. Laser pulses with different frequencies, intensities, and…Mohammad Reza Jangrouei, S. Javad Hashemifar·Jan 26, 2017SaveLearn
Forward-backward asymmetry of photoemission in C60 excited by few-cycle laser pulsesWe theoretically analyze angle-resolved photo-electron spectra (ARPES) generated by the interaction of C60 with intense, short laser pulses. In particular, we focus on the impact of the…C. -Z. Gao, P. M. Dinh, P. -G. Reinhard et al.·Jan 20, 2017SaveLearn
On enhanced hydrogen adsorption on alkali (Cesium) doped C60 and effects of the quantum nature of the H2 molecule on physisorption energiesHydrogen storage by physisorption in carbon based materials is hindered by low adsorption energies. In the last decade doping of carbon materials with alkali, earth alkali or other metal atoms was…Alexander Kaiser, Michael Renzler, Lorenz Kranabetter et al.·Jan 19, 2017SaveLearn
Impact of two-electron dynamics and correlations on high-order harmonic generation in HeThe interaction of a helium atom with intense short 800 nm laser pulse is studied theoretically beyond the single-active-electron approximation. For this purpose, the time-dependent Schrödinger…Anton N. Artemyev, Lorenz S. Cederbaum, Philipp V. Demekhin·Jan 12, 2017SaveLearn
Photoexcitation Circular Dichroism in Chiral MoleculesChirality is ubiquitous in nature and fundamental in science, from particle physics to metamaterials.The most established technique of chiral discrimination - photoabsorption circular dichroism -…S. Beaulieu, A. Comby, D. Descamps et al.·Dec 27, 2016SaveLearn
Tracing transient charges in expanding clustersWe study transient charges formed in methane clusters following ionization by intense near-infrared laser pulses. Cluster ionization by 400 fs (I=1 × 1014 W/cm2) pulses is highly…Bernd Schütte, Marc J. J. Vrakking, Arnaud Rouzée·Dec 15, 2016SaveLearn
Charging dynamics of dopants in helium nanoplasmasWe present a combined experimental and theoretical study of the charging dynamics of helium nanodroplets doped with atoms of different species and irradiated by intense near-infrared (NIR) laser…Andreas Heidenreich, Barbara Grüner, Dominik Schomas et al.·Dec 14, 2016SaveLearn
Weakly bound Li He2 moleculesThe results for binding energies of 6Li He2 and 7Li He2 systems are presented. They are obtained by solving Faddeev equations in configuration space. It is shown that the excited states…E. A. Kolganova·Dec 12, 2016SaveLearn
Electronic Non-adiabatic Dynamics in Enhanced Ionization of Isotopologues of H2+ from the Exact Factorization PerspectiveIt was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H2+ can have large contributions arising from dynamical electron-nuclear correlation,…E. Khosravi, A. Abedi, A. Rubio et al.·Dec 1, 2016SaveLearn
Toward a muon-specific electronic structure theory: Effective electronic Hartree-Fock equations for the muonic moleculesAn effective set of the Hartree-Fock (HF) equations are derived for electrons of the muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator,…Milad Rayka, Mohammad Goli, Shant Shahbazian·Nov 23, 2016SaveLearn
On Subthreshold Ionization of Helium Droplets, Ejection of He+, and the Role of AnionsThe 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…Michael Renzler, Matthias Daxner, Nikolaus Weinberger et al.·Nov 21, 2016SaveLearn
Hydrogen bonds vs. π-stacking interactions in the p-aminophenol...p-cresol dimer: an experimental and theoretical studyThe 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…Carolina Capello, Federico Hernández, Michel Broquier et al.·Nov 9, 2016SaveLearn
Electronic structure contribution to hydrogen bonding interaction of a water dimerHydrogen 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,…Zhiyuan Zhang, Wanrun Jiang, Bo Wang et al.·Nov 7, 2016SaveLearn
Diffractive imaging of transient electronic core-shell structures in a nanoplasmaWe have recorded the coherent diffraction images of individual xenon clusters with intense extreme ultraviolet pulses to elucidate the influence of light-induced electronic changes on the diffraction…Daniela Rupp, Leonie Flückiger, Marcus Adolph et al.·Nov 3, 2016SaveLearn
Excitation of H2+ with one-cycle laser pulses: Shaped post-laser-field electronic oscillations, generation of higher- and lower-order harmonicsNon Born-Oppenheimer quantum dynamics of H2+ excited by shaped one-cycle laser pulses linearly polarized along the molecular axis have been studied by the numerical solution of the…Guennaddi K. Paramonov, Oliver Kühn, Andre D. Bandrauk·Oct 29, 2016SaveLearn
Density matrix based time-dependent configuration interaction approach to ultrafast spin-flip dynamicsRecent 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…H. Wang, S. I. Bokarev, S. G. Aziz et al.·Oct 28, 2016SaveLearn
Attosecond electronic and nuclear quantum photodynamics of ozone monitored with time and angle resolved photoelectron spectraRecently 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…P. Decleva, N. Quadri, A. Perveaux et al.·Oct 21, 2016SaveLearn
Coherent diffractive imaging of single helium nanodroplets with a high harmonic generation sourceCoherent 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-shot…Daniela Rupp, Nils Monserud, Bruno Langbehn et al.·Oct 19, 2016SaveLearn
Higher-order recoil corrections for triplet states of the helium atomNuclear recoil corrections of order α6\,m2/M are calculated for the lowest-lying triplet states of the helium atom. It improves the theoretical prediction for the isotope shift of the…V. Patkos, V. A. Yerokhin, K. Pachucki·Oct 13, 2016SaveLearn
Effects of exchange-correlation potentials on the density functional description of C60 versus C240 photoionizationWe study the photoionization properties of the C60 versus C240 molecule in a spherical jellium frame of density functional method. Two different approximations to the exchange-correlation (xc)…Jinwoo Choi, EonHo Chang, Dylan M. Anstine et al.·Oct 2, 2016SaveLearn
Ubiquitous diffraction resonances in positronium formation from fullerenesDue 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)…Paul-Antoine Hervieux, Anzumaan R. Chakraborty, Himadri S. Chakraborty·Oct 2, 2016SaveLearn
Dynamic nuclear polarization and relaxation of H and D atoms in solid mixtures of hydrogen isotopesWe report on a study of Dynamic Nuclear Polarization and electron and nuclear spin relaxation of atomic hydrogen and deuterium in solid molecular matrices of H2, D2, and HD mixtures. The…S. Sheludiakov, J. Ahokas, J. Järvinen et al.·Sep 30, 2016SaveLearn
Crystallographic orientation and induced potential effects in photoelectron emission from metal surfaces by ultrashort laser pulsesThe 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…C. A. Rios Rubiano, R. Della Picca, D. M. Mitnik et al.·Sep 28, 2016SaveLearn
Electrostatic deflection of a molecular beam of massive neutral particles: Fully field-oriented polar molecules within superfluid nanodropletsElectric 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…Daniel J. Merthe, Vitaly V. Kresin·Sep 24, 2016SaveLearn