Photoionization of bonding and antibonding-type atom-fullerene hybrid states in Cd@C60 vs Zn@C6060Powerful hybridization of the Cd 4d state with the d-angular momentum state of C60 π symmetry is found in the local density approximation (LDA) structure of Cd@C60 ground state. The…Mohammad H. Javani, Ruma De, Mohamed E. Madjet et al.·May 14, 2014SaveLearn
Free energy of cluster formation and a new scaling relation for the nucleation rateRecent very large molecular dynamics simulations of homogeneous nucleation with (1-8) · 109 Lennard-Jones atoms [Diemand et al. J. Chem. Phys. 139, 074309 (2013)] allow us to accurately…Kyoko K. Tanaka, Jürg Diemand, Raymond Angélil et al.·May 2, 2014SaveLearn
Quadrupole transitions in the bound rotational-vibrational spectrum of the tritium molecular ionThe nonrelativistic energies of the homonuclear ion T2+ are calculated for the ground state using the Lagrange-mesh method as was done for the isotopomers H2+ and D2+ ( J. Phys. B:…Horacio Olivares Pilón·Apr 25, 2014SaveLearn
Femtosecond photoelectron and photoion spectrometer with vacuum ultraviolet probe pulsesWe describe a setup to study ultrafast dynamics in gas-phase molecules using time-resolved photoelectron and photoion spectroscopy. The vacuum ultraviolet (VUV) probe pulses are generated via strong…Markus Koch, Thomas J. A. Wolf, Jakob Grilj et al.·Apr 11, 2014SaveLearn
Hydration shell effects in the relaxation dynamics of photoexcited Fe-II complexes in waterWe study the relaxation dynamics of photoexcited Fe-II complexes dissolved in water and identify the relaxation pathway which the molecular complex follows in presence of a hydration shell of bound…P. Nalbach, A. J. A. Achner, M. Frey et al.·Apr 10, 2014SaveLearn
Molecular beam depletion: a new approachDuring the last years some interesting experimental results have been reported for experiments in N20, N0 , N0 dimer , H2 , Toluene and BaFCH3 cluster. The main result consists in the observation of…Manuel Dorado·Apr 9, 2014SaveLearn
Revealing Correlated Electron-Nuclear Dynamics in Molecules with Energy-Resolved Population ImageWe explore a new fashion, named energy-resolved population image (EPI), to represent on an equal footing the temporary electronic transition and nuclear motion during laser-molecular interaction. By…Kunlong Liu, Pengfei Lan, Cheng Huang et al.·Mar 31, 2014SaveLearn
Modelling the effect of nuclear motion on the attosecond time-resolved photoelectron spectra of ethyleneUsing time dependent density functional theory (TDDFT) we examine the energy, angular and time-resolved photoelectron spectra (TRPES) of ethylene in a pump-probe setup. To simulate TRPES we expose…Alison Crawford-Uranga, Umberto De Giovannini, Duncan John Mowbray et al.·Mar 21, 2014SaveLearn
Prevailing features of X-ray induced molecular electron spectra revealed with fullerenesIntense X-ray photo-absorption from short and intense pulses by a molecule triggers complicated electron and subsequently ion dynamics leading to photo-electron spectra which are difficult to…Abraham Camacho Garibay, Ulf Saalmann, Jan M. Rost·Mar 10, 2014SaveLearn
CO2 exploding clusters dynamics probed by XUV fluorescenceClusters excited by intense laser pulses are a unique source of warm dense matter, that has been the subject of intensive experimental studies. The majority of those investigations concerns atomic…M. Negro, H. Ruf, B. Fabre et al.·Feb 25, 2014SaveLearn
Finite temperature dynamics of anionic water trimersUtilising Car-Parrinello molecular dynamics simulations, the finite temperature behaviour of water trimers, (H2O)3, in both neutral and anionic frameworks, has been investigated. A significant…J. M. Finn, F. Baletto·Feb 22, 2014SaveLearn
Probing the structure and dynamics of molecular clusters using rotational wavepacketsThe chemical and physical properties of molecular clusters can heavily depend on their size, which makes them very attractive for the design of new materials with tailored properties. Deriving the…Gediminas Galinis, Cephise Cacho, Richard T. Chapman et al.·Feb 21, 2014SaveLearn
Transverse ultrasonic anomaly in La1/3Sr2/3MnO3The charge ordering (CO) transition in polycrystalline La1/3Sr2/3MnO3 has been studied by measuring the resistivity, magnetization and transverse ultrasonic velocity. At about 235K, a conspicuous…Kong Hui, Tong lianhai, Zhou yahui·Feb 20, 2014SaveLearn
Watching the acetylene vinylidene intramolecular reaction in real timeIt is a long-standing dream of scientists to capture the ultra-fast dynamics of molecular or chemical reactions in real time and to make a molecular movie. With free-electron lasers delivering…Y. H. Jiang, A. Senftleben, A. Rudenko et al.·Feb 20, 2014SaveLearn
UV and VUV ionization of organic molecules, clusters and complexesThe generation of organic particle beams is studied in combination with photoionization using uv radiation at 266 nm and vuv light at 157 nm. Single-photon ionization with pulsed vuv light turns out…M. Marksteiner, P. Haslinger, M. Sclafani et al.·Feb 10, 2014SaveLearn
A superconducting NbN detector for neutral nanoparticlesWe present a proof-of-principle study of superconducting single photon detectors (SSPD) for the detection of individual neutral molecules/nanoparticles at low energies. The new detector is applied to…M. Marksteiner, A. Divochiy, M. Sclafani et al.·Feb 10, 2014SaveLearn
Photo-fragmentation spectroscopy of benzylium and 1-phenylethyl cationsThe electronic spectra of cold benzylium (C6H5-CH2+) and 1-phenylethyl (C6H5-CH-CH3+)cations have been recorded via photofragment spectroscopy. Benzylium and 1-phenylethyl cations produced from…Géraldine Féraud, Claude Dedonder, Satchin Soorkia et al.·Feb 5, 2014SaveLearn
Spin and orbital magnetic moments of size-selected iron, cobalt, and nickel clusters and their link to the bulk phase diagramsSpin and orbital magnetic moments of cationic iron, cobalt, and nickel clusters have been determined from x-ray magnetic circular dichroism spectroscopy. In the size regime of n = 10 - 15 atoms,…A. Langenberg, K. Hirsch, A. Lawicki et al.·Feb 4, 2014SaveLearn
Unusual behavior in the first excited state lifetime of catecholWe are presenting vibrationally selective pump-probe measurements of the first electronic excited-state (pp*) lifetime of jet-cooled neutral catechol (1,2-dihydroxybenzene). The lifetime of the 0-0…Martin Weiler, Mitsuhiko Miyazaki, Géraldine Féraud et al.·Feb 3, 2014SaveLearn
New Transition Mechanism: The Shaking EffectIt has been observed that the trajectory of a H2 molecular beam is modified as it passes through a homogeneous magnetic field and an oscillating magnetic field. Based on this observation, this work…C. Montero, J. Garcia Urena, M. Dorado·Feb 2, 2014SaveLearn
Attosecond electronic and nuclear quantum photodynamics of ozone: time-dependent Dyson orbitals and dipoleA nonadiabatic scheme for the description of the coupled electron and nuclear motions in the ozone molecule was proposed recently. An initial coherent nonstationary state was prepared as a…A. Perveaux, D. Lauvergnat, B. Lasorne et al.·Jan 27, 2014SaveLearn
Theoretical investigation on isomer formation probability and free energy of small C clustersMolecular dynamics simulations and free energy calculations were employed to investigate the evolution, formation probability, detailed balance and isomerization rate of small C cluster isomers at…Zheng-Zhe Lin·Jan 12, 2014SaveLearn
Does Confinement Force Marriage between Two Unwilling Partners?: A Case Study of He2@BmNm (m=12, 16)TThe stability of Ngn@B12N12 and Ngn@B16N16 systems is assessed through a density functional study and ab initio simulation. Although they are found to be thermodynamically unstable with respect to…Munmun Khatua, Sudip Pan, Pratim K. Chattaraj·Jan 9, 2014SaveLearn
Gas Storage Potential of Li-decorated ExBox4+The newly developed compound ExBox4+ is explored to check whether it is a proficient hydrogen storage material. Both exoherdal and endohedral hydrogen adsorption on ExBox4+ are studied. Endohedral…Ranjita Das, Pratim Kumar Chattaraj·Jan 1, 2014SaveLearn
Structural and electronic properties of uranium-encapsulated Au14 cageThe structural properties of the uranium-encapsulated nano-cage U@Au14 are predicted using density functional theory. The presence of the uranium atom makes the Au14 structure more stable than the…Yang Gao, Xing Dai, Seung-gu Kang et al.·Dec 26, 2013SaveLearn