Results 31 to 40 of about 38,282 (168)
Ab initio calculation of inelastic scattering
Physical Chemistry Chemical Physics, 2017 We calculate nonresonant inelastic electron and X-ray scattering cross sections for bound-to-bound transitions in atoms and molecules fromab initioelectronic wavefunctions.
Andrés Moreno Carrascosa +1 more
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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
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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
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Bayesian optimization for the inverse scattering problem in quantum reaction dynamics
New Journal of Physics, 2019 We propose a machine-learning approach based on Bayesian optimization to build global potential energy surfaces (PES) for reactive molecular systems using feedback from quantum scattering calculations.
R A Vargas-Hernández +3 more
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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
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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.
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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
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Accurate ab initio calculation of molecular constants
Journal of Research of the National Institute of Standards and Technology, 1998 Molecular constants have been computed for the ground states 2∏ of 17OH and 1Σ of 107AgH+. The valence-bond method and advanced computational technique were used to perform all-electron ab initio calculation of molecular electronic structures. The basic idea behind the model is to introduce the molecular wave functions in terms of Hartree-Fock many ...
Kotochigova, S., Tupitsyn, I.
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Ab initio calculations for the tetragonal PbZr0.5Ti0.5O3 [PDF]
Computational Materials Science, 2013 14 pages, 5 ...
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Ab initio calculations of reactions with light nuclei
EPJ Web of Conferences, 2016 An ab initio (i.e., from first principles) theoretical framework capable of providing a unified description of the structure and low-energy reaction properties of light nuclei is desirable to further our understanding of the fundamental interactions ...
Quaglioni Sofia +4 more
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