Two-body loss rates for reactive collisions of cold atomsWe present an effective two-channel model for reactive collisions of cold atoms. It augments elastic molecular channels with an irreversible, inelastic loss channel. Scattering is studied with the…Christian Cop, Reinhold Walser·Jan 9, 2018SaveLearn
A Quinone Based Single-Molecule Switch as Building Block for Molecular ElectronicsAzophenine has previously been identified as a controllable molecular switch when deposited on a Cu(110) surface, where it can be in two symmetry-equivalent states. Each of the two states can be set…Herbert Fruchtl, Tanja van Mourik·Jan 3, 2018SaveLearn
Performance of SCAN density functional for a set of ionic liquid ion pairsComputational chemistry is a powerful tool for the discovery of novel materials. In particular, it is used to simulate ionic liquids in search of electrolytes for electrochemical applications.…Karl Karu, Maksin Mišin, Heigo Ers et al.·Dec 21, 2017SaveLearn
Hidden momentum of electrons, nuclei, atoms and moleculesWe consider the positions and velocities of electrons and spinning nuclei and demonstrate that these particles harbour hidden momentum when located in an electromagnetic field. This hidden momentum…Robert P. Cameron, J. P. Cotter·Dec 18, 2017SaveLearn
Electron--Proton Decoupling in Excited-State Hydrogen Atom Transfer in the Gas PhaseHydrogen-release by photoexcitation, excited-state- hydrogen-transfer (ESHT), is one of the important photo- chemical processes that occur in aromatic acids and is responsible for photoprotection of…Mitsuhiko Miyazaki, Ryuhei Ohara, Kota Daigoku et al.·Dec 8, 2017SaveLearn
Electron-proton transfer mechanism of excited-state hydrogen transfer in phenol--(NH3)n (n = 3 and 5)Excited state hydrogen transfer (ESHT) is responsible to various photochemical processes of aromatics including photoprotection of nuclear basis. Its mechanism is explained by the internal conversion…Mitsuhiko Miyazaki, Ryuhei Ohara, Claude Dedonder et al.·Dec 5, 2017SaveLearn
The role of charge and proton transfer in fragmentation of hydrogen-bonded nanosystems: the breakup of ammonia clusters upon single photon multi-ionizationThe charge and proton dynamics in hydrogen-bonded networks are investigated using ammonia as a model system. The fragmentation dynamics of medium-sized clusters (1-2 nm) upon single photon…Bart Oostenrijk, Noelle Walsh, Joakim Laksman et al.·Nov 17, 2017SaveLearn
The He2 - OCS complex: comparison between theory and experimentOCS is an ideal probe for quantum solvation effects in cold helium clusters. He2-OCS is the "second step" in going from a single OCS molecule to a large doped superfluid helium cluster. Here…J. Norooz Oliaee, N. Moazzen-Ahmadi, A. R. W. McKellar et al.·Oct 31, 2017SaveLearn
Intertwined electron-nuclear motion in frustrated double ionization in driven heteronuclear moleculesWe study frustrated double ionization in a strongly-driven heteronuclear molecule HeH+ and compare with H2. We compute the probability distribution of the sum of the final kinetic energies of…A. Vilà, Z. Jinzhen, A. Scrinzi et al.·Oct 30, 2017SaveLearn
Spin Polarization and Dispersion Effects in Emergence of Roaming Transition State for Nitrobenzene IsomerizationSince roaming was found as a new but common reaction path of isomerization, many of its properties, especially those of roaming transition state (TSR), have been studied recently on many systems.…Zhiyuan Zhang, Wanrun Jiang, Bo Wang et al.·Oct 30, 2017SaveLearn
Infrared observation of OC-C2H2, OC-(C2H2)2 and their isotopologuesThe fundamental band for the OC-C2H2 dimer and two combination bands involving the intermolecular bending modes nu9 and nu8 in the carbon monoxide CO stretch region are re-examined. Spectra are…A. J. Barclay, A. Mohandesi, K. H. Michaelian et al.·Oct 17, 2017SaveLearn
Microscopic molecular superfluid response: theory and simulationsSince its discovery in 1938, superfluidity has been the subject of much investigation because it provides a unique example of a macroscopic manifestation of quantum mechanics. About 60 years later,…Tao Zeng, Pierre-Nicholas Roy·Oct 7, 2017SaveLearn
Dopant-induced ignition of helium nanoplasmas -- a mechanistic studyHelium (He) nanodroplets irradiated by intense near-infrared laser pulses form a nanoplasma by avalanche-like electron impact ionizations even at lower laser intensities where He is not directly…Andreas Heidenreich, Dominik Schomas, Marcel Mudrich·Sep 23, 2017SaveLearn
The interaction of intense femtosecond laser pulses with argon microdroplets studied near the soft x-ray emission thresholdThe extreme ultraviolet plasma emission from liquid microsized argon droplets exposed to intense near-infrared laser pulses has been investigated. Emission from the warm dense matter targets is…R. Irsig, M. Shihab, L. Kazak et al.·Sep 22, 2017SaveLearn
Long-lived complexes and signatures of chaos in ultracold K2+Rb collisionsLifetimes of complexes formed during ultracold collisions are of current experimental interest as a possible cause of trap loss in ultracold gases of alkali-dimers. Microsecond lifetimes for…J. F. E. Croft, N. Balakrishnan, B. K. Kendrick·Sep 21, 2017SaveLearn
Fluorescent Silicon Clusters and NanoparticlesThe fluorescence of silicon clusters is reviewed. Atomic clusters of silicon have been at the focus of research for several decades because of the relevance of size effects for material properties,…Klaus von Haeften·Sep 16, 2017SaveLearn
Record High Magnetic Anisotropy in Chemically Engineered Iridium DimerExploring giant magnetic anisotropy in small magnetic nanostructures is of both fundamental interest and technological merit for information storage. To prevent spin flipping at room temperature due…Xiaoqing Liang, Xue Wu, Jun Hu et al.·Sep 6, 2017SaveLearn
Fragmentation of Fullerenes to Linear Carbon ChainsSmall 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…Dmitry V. Strelnikov, Manuel Link, Manfred M. Kappes·Sep 1, 2017SaveLearn
The impact of the carrier envelope phase -- dependence on system and laser parametersWe investigate, from a theoretical perspective, photo-emission of electrons induced by ultra-short infrared pulses covering only a few photon cycles. In particular, we investigate the impact of the…Paul-Gerhard Reinhard, Eric Suraud, Chris Meier·Aug 31, 2017SaveLearn
Symmetry adapted ro-vibrational basis functions for variational nuclear motion calculations: TROVE approachWe present a general, numerically motivated approach to the construction of symmetry adapted basis functions for solving ro-vibrational Schrödinger equations. The approach is based on the property of…Sergei N. Yurchenko, Andrey Yachmenev, Roman I. Ovsyannikov·Aug 23, 2017SaveLearn
Kinetically Trapped Liquid-State Conformers of a Sodiated Model Peptide Observed in the Gas PhaseWe investigate the peptide AcPheAla5LysH+, a model system for studying helix formation in the gas phase, in order to fully understand the forces that stabilize the helical structure. In particular,…Markus Schneider, Chiara Masellis, Thomas Rizzo et al.·Aug 22, 2017SaveLearn
Absorption and emission of a collective excitation by a fermionic quasiparticle in a Fermi superfluidWe study the process of absorption or emission of a bosonic collective excitation by a fermionic quasiparticle in a superfluid of paired fermions. From the RPA equation of motion of the bosonic…Hadrien Kurkjian, Jacques Tempere·Aug 21, 2017SaveLearn
Water flow in Carbon and Silicon Carbide nanotubesIn this work the conduction of ion-water solution through two discrete bundles of armchair carbon and silicon carbide nanotubes, as useful membranes for water desalination, is studied. In order that…Mara Cantoni, Edovardo Imalini·Aug 11, 2017SaveLearn
The effect of electric field on multiple exciton generation in lead chalcogenide nanocrystalsUnique properties of lead chalcogenides have enabled multiple exciton generation (MEG) in their nanocrystals that can be beneficial in enhancing the efficiency of the third generation solar cells.…Mahdi Gordi, Mohammad Kazem Moravvej-Farshi, Hamidreza Ramezani·Aug 9, 2017SaveLearn
Molecular Dynamics Simulation of Methanol-Water MixtureIn this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using…Palazzo Mancini, Mara Cantoni·Aug 7, 2017SaveLearn