Results 21 to 30 of about 205,731 (294)
High-Resolution Photoelectron Spectroscopy and ab initio Quantum Chemistry
CHIMIA, 2004 The resolution that can be achieved by photoelectron spectroscopy has been continually improved over the past 50 years and is now sufficiently high for the rovibronic energy level structure of polyatomic molecular cations to be measured accurately ...
Stefan Willitsch +2 more
doaj +1 more source
In-plane Fermi surface mapping of ZrSiS and HfSiS by de Haas-van Alphen oscillations
SciPost Physics Proceedings, 2023 We have conducted a comprehensive experimental investigation of the in-plane de Haas van Alphen quantum oscillations in ZrSiS and HfSiS and compared the results to the ab-initio calculations.
Bruno Gudac, Mihovil Bosnar, Filip Orbanić, Trpimir Ivšić, Ivan Kokanović, Mario Novak
doaj +1 more source
Ab initio based thermal property predictions at a low cost : an error analysis [PDF]
, 2014 Ab initio calculations often do not straightforwardly yield the thermal properties of a material yet. It requires considerable computational efforts, for example, to predict the volumetric thermal expansion coefficient alpha(V) or the melting temperature
Cottenier, Stefaan +3 more
core +1 more source
Optical spectroscopy of complex open 4$d$-shell ions Sn$^{7+}$-Sn$^{10+}$ [PDF]
, 2016 We analyze the complex level structure of ions with many-valence-electron open [Kr] 4$d^\textrm{m}$ sub-shells ($\textrm{m}$=7-4) with ab initio calculations based on configuration-interaction many-body perturbation theory (CI+MBPT).
Bekker, H. +10 more
core +3 more sources
Quantifying magnetic anisotropy using X-ray and neutron diffraction
IUCrJ, 2021 In this work, the magnetic anisotropy in two iso-structural distorted tetrahedral Co(II) complexes, CoX2tmtu2 [X = Cl(1) and Br(2), tmtu = tetramethylthiourea] is investigated, using a combination of polarized neutron diffraction (PND), very low ...
Emil Andreasen Klahn +8 more
doaj +1 more source
Study of wide band-gap crystal LiCaAlF6 by IR-reflection spectroscopy and ab initio calculations
EPJ Web of Conferences, 2017 Polarized IR-reflection spectra and results of ab initio calculations of vibrational and electronic properties of LiCaAlF6 single crystal are presented. It is shown that the crystal band gap is direct. Experimental and theoretical parameters are obtained
Novikova N.N., Klimin S.A., Mavrin B.N.
doaj +1 more source
Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle [PDF]
, 2017 Hybrid quantum/classical techniques can flexibly couple ab initio simulations to an empirical or elastic medium to model materials systems that cannot be contained in small periodic supercells.
Kermode, James R., Swinburne, Thomas D.
core +2 more sources
AIP Advances, 2011 The complete elastic tensors of SmScO3 and NdScO3 were measured using resonant ultrasound spectroscopy (RUS) in combination with ab-initio calculations.
K. A. Pestka II, E. S. Scott, Y. Le Page
doaj +1 more source
, 2017 Recently, I. Mosyagin, A.V. Lugovskoy, O.M. Krasilnikov, Yu.Kh. Vekilov, S.I. Simak and I.A. Abrikosov in the paper: "Ab initio calculations of pressure-dependence of high-order elastic constants using finite deformations approach"[Computer Physics ...
Bao-Fang Zhang +9 more
core +2 more sources
Ab Initio Calculations on Uracil−Water
The Journal of Physical Chemistry A, 1999 The potential energy surface for the interaction of uracil with one water molecule is investigated using ab initio techniques. The structures of four cyclic minima, as well as two transition-state structures, have been determined using second-order Moller−Plesset perturbation theory (MP2) and the interaction-optimized DZPi basis set.
van Mourik, T, Price, S, Clary, D
openaire +2 more sources