Results 21 to 30 of about 631,655 (244)
Reduced dimensionality spin-orbit dynamics of CH3 + HCl reversible arrow CH4 Cl on ab initio surfaces [PDF]
, 2011 A reduced dimensionality quantum scattering method is extended to the study of spin-orbit nonadiabatic transitions in the CH3 + HCl reversible arrow CH4 + Cl(P-2(J)) reaction.
Simon T. Banks +15 more
core +1 more source
Thermodynamic stability of Fe/O solid solution at inner-core conditions [PDF]
, 2000 We present a new technique which allows the fully ab initio calculation of the chemical potential of a substitutional impurity in a high-temperature crystal, including harmonic and anharmonic lattice vibrations.
Price, GD +5 more
core +1 more source
NUCLEAR STRUCTURE – “AB INITIO” [PDF]
A New Era of Nuclear Structure Physics, 2004 An ab-initio description of atomic nuclei that solves the nuclear many-body problem for realistic nuclear forces is expected to possess a high degree of predictive power. In this contribution we treat the main obstacle, namely the short-ranged repulsive and tensor correlations induced by the realistic nucleon-nucleon interaction, by means of a unitary ...
Feldmeier, Hans +2 more
openaire +2 more sources
Carbon Trends, 2021 The use of machine learning to accelerate computer simulations is on the rise. In atomistic simulations, the use of machine learning interatomic potentials (ML-IAPs) can significantly reduce computational costs while maintaining accuracy close to that of
Daniel Hedman +5 more
doaj +1 more source
Ab initio calculations on low-lying electronic states of SbO2- and Franck-Condon simulation of its photodetachment spectrum [PDF]
, 2007 Geometry optimization and harmonic vibrational frequency calculations have been carried out on the low-lying singlet and triplet electronic states of the antimony dioxide anion (SbO) employing a variety of ab initio methods.
Lee, Edmond P.F. +13 more
core +1 more source
Fabrication and ab initio study of downscaled graphene nanoelectronic devices [PDF]
, 2012 In this paper we first present a new fabrication process of downscaled graphene nanodevices based on direct milling of graphene using an atomic-size helium ion beam. We address the issue of contamination caused by the electron-beam lithography process to
Marek E. Schmidt +27 more
core +1 more source
Ab initio Vibration-Rotation Spectroscopy
CHIMIA, 2004 This review surveys recent theoretical work from our group in the area of vibration-rotation spectroscopy. It addresses the computation of anharmonic force fields and spectroscopic constants in the context of rovibrational perturbation theory as
Walter Thiel
doaj +1 more source
Journal of High Energy Physics, 2011 66 pages; section 4.3 expanded slightly, several typos corrected, version to appear in ...
Kim, H, Park, J, Wang, Z, Yi, P
openaire +3 more sources
Ab initio study of the elastic behavior of MgSiO3 ilmenite at high pressure [PDF]
, 1999 We investigate the athermal high pressure behavior of the elastic properties of MgSiO3 ilmenite up to 30 GPa using the ab initio pseudopotential method. Our results at zero pressure are in good agreement with single-crystal elasticity measurements.
Stixrude, Lars +7 more
core +1 more source
Ab initio no core full configuration approach for light nuclei [PDF]
, 2014 Comprehensive understanding of the structure and reactions of light nuclei poses theoretical and computational challenges. Still, a number of ab initio approaches have been developed to calculate the properties of atomic nuclei using fundamental ...
Vary, James P. +19 more
core +1 more source