Results 11 to 20 of about 1,610,034 (354)
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
doaj +2 more sources
Ab initio and density functional theory study of the Monsanto catalytic cycle. [PDF]
, 1997 The results of an effective core potential ab initio and Density Functional Theory (DFT) quantum mechanical study of the rhodium- and iodide- catalysed Monsanto acetic acid cycle are presented.
Griffin, Tim Robert
core +6 more sources
Ab initio calculation of 7Li photodisintegration [PDF]
Physics Letters B, 2004 11 pages with 3 ...
Bacca, Sonia +4 more
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Ab initio calculations of dilithiopropenes [PDF]
Proceedings of the National Academy of Sciences, 1982 Ab initio molecular orbital calculations with the 3-21G basis set show the most stable dilithiopropene structure to be the di-π lithium-bridged structure VI of 1,3-dilithiopropene. This structure is most simply regarded as an ion triplet of two lithium cations and a propenylidene dianion.
D, Kost +3 more
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, 2017 Due to the difficulties found in the direct solution of the Schrodinger equation, different simplified approaches were proposed and are nowadays widely used. Among them, those most usually employed are the Hartree–Fock and the Density Functional Theory, which we revisit in the present chapter.
Chinesta, Francisco +1 more
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Ab initio calculations of the spectrum of lawrencium [PDF]
Physical Review A, 2021 13 pages, 4 figures, 7 ...
E. V. Kahl +4 more
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Ab InitioCalculation of Molecular Diffraction [PDF]
Journal of Chemical Theory and Computation, 2014 We discuss the application of ab initio X-ray diffraction (AIXRD) to the interpretation of time-resolved and static X-ray diffraction. In our approach, elastic X-ray scattering is calculated directly from the ab initio multiconfigurational wave function via a Fourier transform of the electron density, using the first Born approximation for elastic ...
Northey, Thomas +2 more
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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
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
Screw dislocations in BCC transition metals: from ab initio modeling to yield criterion
Comptes Rendus. Physique, 2021 We show here how density functional theory calculations can be used to predict the temperature- and orientation-dependence of the yield stress of body-centered cubic (BCC) metals in the thermally-activated regime where plasticity is governed by the glide
Clouet, Emmanuel +3 more
doaj +1 more source