Results 31 to 40 of about 1,610,034 (354)
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
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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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Ab initio nuclear theory for heavy nuclei and its application to dark matter-nucleus scattering
Frontiers in PhysicsThe era of precision ab initio nuclear theory has arrived, enabling uncertainty-quantified predictions for nuclear structure and for interactions with external probes directly from the underlying nuclear force and electroweak currents.
Bai-Shan Hu
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Journal of Saudi Chemical Society, 2011 Accurate ab-initio and semi-empirical molecular orbital calculations with full geometry optimization were performed on the various tautomeric forms of some 2,3-dihydro-1,4-diazepines and related molecules.
Suhaila T. Hamdi
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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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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 +9 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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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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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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