Ab-initio modeling of an anion C60- pseudopotential for fullerene-based compoundsA pseudopotential of C60- has been constructed from ab-initio quantum-mechanical calculations. Since the obtained pseudopotential can be easily fitted by rather simple analytical approximation…I. I. Vrubel, R. G. Polozkov, V. K. Ivanov·Dec 15, 2015SaveLearn
Coherence of Auger and inter-Coulombic decay processes in the photoionization of Ar@C60 versus Kr@C60For the asymmetric spherical dimer of an endohedrally confined atom and a host fullerene, an innershell vacancy of either system can decay through the continuum of an outer electron hybridized…Maia Magrakvelidze, Ruma De, Mohammad H. Javani et al.·Dec 10, 2015SaveLearn
Antiferromagnetic Stabilization in Ti8O12Using the evolutionary algorithm USPEX and DFT+U calculations, we predicted a high-symmetry geometric structure of bare Ti8O12 cluster composed of 8 Ti atoms forming a cube, which O atoms are at…Xiaohu Yu, Artem R. Oganov, Guangrui Qian et al.·Dec 8, 2015SaveLearn
Observation of the Efimov state of the helium trimerQuantum theory dictates that upon weakening the two-body interaction in a three-body system, an infinite number of three-body bound states of a huge spatial extent emerge just before these three-body…Maksim Kunitski, Stefan Zeller, Jörg Voigtsberger et al.·Dec 7, 2015SaveLearn
Nucleation, solvation and boiling of helium excimer clustersHelium excimers generated by a corona discharge were investigated in the gas and normal liquid phases of helium as a function of temperature and pressure between 3.8 and 5.0 K and 0.2 and 5.6 bar.…Luis G. Mendoza Luna, Nagham M. Siltagh, Mark J. Watkins et al.·Dec 7, 2015SaveLearn
The role of fullerene shell upon stuffed atom polarization potentialWe have demonstrated that the polarization of the fullerene shell considerably alters the polarization potential of an atom, stuffed inside a fullerene. This essentially affects the electron elastic…M. Ya. Amusia, L. V. Chernysheva·Dec 1, 2015SaveLearn
Simultaneous observation of forward-backward attosecond photoelectron holographyPhotoelectron angular momentum distribution of He+ driven by a few-cycle laser is investigated numerically. We simultaneously observe two dominant interference patterns with one shot of lasers by…Hongchuan Du, Hongmei Wu, Huiqiao Wang et al.·Nov 30, 2015SaveLearn
Observation of Quantum Interferences via Light Induced Conical Intersections in Diatomic MoleculesWe observe energy-dependent angle-resolved diffraction patterns in protons from strong-field dissociation of the molecular hydrogen ion H2+. The interference is a characteristic of dissociation…Adi Natan, Matthew R Ware, Vaibhav S. Prabhudesai et al.·Nov 18, 2015SaveLearn
Chiral Rotational SpectroscopyWe introduce chiral rotational spectroscopy: a new technique that enables the determination of the orientated optical activity pseudotensor components BXX, BYY and BZZ of chiral…Robert P. Cameron, Jörg B. Götte, Stephen M. Barnett·Nov 14, 2015SaveLearn
Photoassociative cooling and trapping of a pair of interacting atomsWe show that it is possible to cool interacting pairs of atoms by a lin lin Sisyphus-like laser cooling scheme using counter-propagating photoassociation (PA) lasers. It is shown that the…Subrata Saha, Somnath Naskar, Bimalendu Deb·Oct 31, 2015SaveLearn
Nanocluster ionization energies and work function of aluminum, and their temperature dependenceIonization threshold energies of Aln (n=32-95) nanoclusters are determined by laser ionization of free neutral metal clusters thermalized to several temperatures in the range from 65 K to 230 K.…Avik Halder, Vitaly V. Kresin·Oct 29, 2015SaveLearn
Some aspects of the field evaporation behaviour of GaSbIn-depth analysis of pulsed laser atom probe tomography (APT) data on the field evaporation of the III V semiconductor material GaSb reveals strong variations in charge states, relative abundances of…Michael Müller, David W. Saxey, George D. W. Smith et al.·Oct 10, 2015SaveLearn
First principles electron-correlated calculations of optical absorption in magnesium clustersIn this paper, we report large-scale configuration interaction (CI) calculations of linear optical absorption spectra of various isomers of magnesium clusters Mgn (n=2--5), corresponding to…Ravindra Shinde, Alok Shukla·Oct 6, 2015SaveLearn
Imaging resonances in low-energy NO-He inelastic collisionsIn molecular collisions, resonances occur at specific energies where the colliding particles temporarily form quasi-bound complexes, resulting in rapid variations in the energy dependence of…Sjoerd N. Vogels, Jolijn Onvlee, Simon Chefdeville et al.·Oct 1, 2015SaveLearn
Ionization avalanching in clusters ignited by extreme-ultraviolet driven seed electronsWe study the ionization dynamics of Ar clusters exposed to ultrashort near-infrared (NIR) laser pulses for intensities well below the threshold at which tunnel ionization ignites nanoplasma…Bernd Schütte, Mathias Arbeiter, Alexandre Mermillod-Blondin et al.·Sep 10, 2015SaveLearn
Ground State Calculations of the Confined Molecular Ions H2+ and HeH++ Using Variational Monte Carlo MethodThe ground state energy of hydrogen molecular ion H2+ confined by a hard prolate spheroidal cavity is calculated. The case in which the nuclear positions are clamped at the foci is considered. Our…S. B. Doma, F. N. El-Gammal, A. A. Amer·Sep 8, 2015SaveLearn
Ground State Calculations of Confined Hydrogen Molecule H2 Using Variational Monte Carlo MethodThe variational Monte Carlo method is used to evaluate the ground-state energy of the confined hydrogen molecule, H2. Accordingly, we considered the case of hydrogen molecule confined by a hard…S. B. Doma, F. N. El-Gammal, A. A. Amer·Sep 8, 2015SaveLearn
Depurated Inversion Method for Orbital-Specific Exchange PotentialsThis work presents exchange potentials for specific orbitals calculated by inverting Hartree-Fock wavefunctions. This was achieved by using a Depurated Inversion Method. The basic idea of the method…A. M. P. Mendez, D. M. Mitnik, J. E. Miraglia·Sep 7, 2015SaveLearn
Raman and XPS analyses of pristine and annealed N-doped double-walled carbon nanotubesN-doped single/multi-walled carbon nanotubes (CNTs) were studied for long time from synthesis to properties. However, the stability of N in the CNT lattice still needs further developments. In this…Lei Shi, Markus Sauer, Oleg Domanov et al.·Sep 7, 2015SaveLearn
Dissociation energies of AgRG (RG = Ar, Kr, Xe) and AgO molecules from velocity map imaging studiesThe near ultraviolet photodissociation dynamics of silver atom rare gas dimers have been studied by velocity map imaging. AgRG (RG = Ar, Kr, Xe) species generated by laser ablation are excited in the…Graham A. Cooper, Aras Kartouzian, Alexander S. Gentleman et al.·Sep 7, 2015SaveLearn
GIAO-DFT Isotropic magnetic shielding constants and spin-spin coupling of tartaric acid in water solutionWe investigate the nuclear isotropic shielding constants and spin-spin coupling for oxygen and carbons atoms of isomers of tartaric acid in gas phase and water solutions by Monte Carlo simulation and…Bruna Fideles, Leonardo B. A. Oliveira, Guilherme Colherinhas·Aug 13, 2015SaveLearn
The Exact Potential Driving the Electron Dynamics in Enhanced IonizationIt was recently shown that the exact factorization of the electron-nuclear wavefunction allows the construction of a Schrödinger equation for the electronic system, in which the potential contains…Elham Khosravi, Ali Abedi, Neepa T. Maitra·Aug 6, 2015SaveLearn
Inorganic arrangement crystal beryllium, lithium, selenium and siliconThe use of inorganic crystals technology has been widely date. Since quartz crystals for watches in the nineteenth century, and common way radio in the early twentieth century, to computer chips with…Ricardo Gobato, Alekssander Gobato, Desire Francine Gobato Fedrigo·Aug 1, 2015SaveLearn
N-Block Separable Random Phase Approximation: Application to metal clusters and C60 fullereneStarting from the Random Phase Approximation (RPA), we generalize the schematic model of separable interaction defning subspaces of ph excitations with different coupling constants between them. This…D. I. Palade, V. Baran·Jul 28, 2015SaveLearn
Homogeneous SPC/E water nucleation in large molecular dynamics simulationsWe perform direct large molecular dynamics simulations of homogeneous SPC/E water nucleation, using up to 4· 106 molecules. Our large system sizes allow us to measure extremely low and…R. Angelil, J. Diemand, K. Tanaka et al.·Jul 27, 2015SaveLearn