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Just how ab initio is ab initio quantum chemistry?
Foundations of Chemistry, 2004Quantum Mechanics has been the most spectacularly successful theory in the history of science. As is often mentioned the accuracy to which the gyromagnetic ratio of the electron can be calculated is a staggering nine decimal places. Quantum Mechanics has revolutionized the study of radiation and matter since its inception just overonehundredyears ago ...
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The Journal of Physical Chemistry A, 2009
On the basis of highly correlated ab initio calculations, an accurate determination of the electronic structure and of the rovibrational spectroscopy has been performed for the electronic ground state of the HZnF system. Using effective core pseudopotentials for the Zn and F atoms and associated aug-cc-pVQZ basis sets, we have calculated, at the ...
Hayashi, S. +2 more
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On the basis of highly correlated ab initio calculations, an accurate determination of the electronic structure and of the rovibrational spectroscopy has been performed for the electronic ground state of the HZnF system. Using effective core pseudopotentials for the Zn and F atoms and associated aug-cc-pVQZ basis sets, we have calculated, at the ...
Hayashi, S. +2 more
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1996
Abstract The term ’ab initio‘ is used to describe methods that seek to calculate molecular prop-erties from the beginning, that is, by solving Schrodinger’s equation without using any empirical data. Although it is always necessary to make approximations, it is possible to organize them in such a way that the accuracy of the calculation ...
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Abstract The term ’ab initio‘ is used to describe methods that seek to calculate molecular prop-erties from the beginning, that is, by solving Schrodinger’s equation without using any empirical data. Although it is always necessary to make approximations, it is possible to organize them in such a way that the accuracy of the calculation ...
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2010
Ab initio calculations rest on solving the Schrodinger equation; the nature of the necessary approximations determines the level of the calculation. In the simplest approach, the Hartree-Fock method, the total molecular wavefunction Ψ is approximated as a Slater determinant composed of occupied spin orbitals.
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Ab initio calculations rest on solving the Schrodinger equation; the nature of the necessary approximations determines the level of the calculation. In the simplest approach, the Hartree-Fock method, the total molecular wavefunction Ψ is approximated as a Slater determinant composed of occupied spin orbitals.
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Current Opinion in Structural Biology, 2000
Ab initio protein folding methods have been developing rapidly over the past few years and, at the last Critical assessment of methods of protein structure prediction (CASP) meeting, it was shown that important progress has been made in generating structure from sequence.
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Ab initio protein folding methods have been developing rapidly over the past few years and, at the last Critical assessment of methods of protein structure prediction (CASP) meeting, it was shown that important progress has been made in generating structure from sequence.
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2017The structural, cohesive, and electronic properties of a carbon nanoparticles have been investigated within the framework of the electron density functional method (B3LYP) with a set of 6-31G(d) basis functions. These particles possess 120 atoms of carbon, diameter beside 1,2 nm and have a form: onion, spherical diamondlike nanocrystal and its analogue
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1999
In fields such as materials science, electronics, mechanical engineering and bioscience, not to mention physics and chemistry, the keywords “first principles” and “ab initio” have been widely used recently. The principal idea of these keywords is to regard many-atom systems as many-body systems composed of electrons and nuclei, and to treat everything ...
Kaoru Ohno +2 more
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In fields such as materials science, electronics, mechanical engineering and bioscience, not to mention physics and chemistry, the keywords “first principles” and “ab initio” have been widely used recently. The principal idea of these keywords is to regard many-atom systems as many-body systems composed of electrons and nuclei, and to treat everything ...
Kaoru Ohno +2 more
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Physical Review B (Condensed Matter), 1996G. Kresse, J. Furthmüller
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2014
Theoretical ab initio studies of quantum effects for compressed rare-gas crystals (RGC) by using K.B. Tolpygo???s model taking into account the deformation of electron shells in dipole approximation are represented. The energy of zero-point vibrations, mean-square displacement, and the Debye temperature for compressed hcp-Ne, -Ar, -Kr, and -Xe are ...
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Theoretical ab initio studies of quantum effects for compressed rare-gas crystals (RGC) by using K.B. Tolpygo???s model taking into account the deformation of electron shells in dipole approximation are represented. The energy of zero-point vibrations, mean-square displacement, and the Debye temperature for compressed hcp-Ne, -Ar, -Kr, and -Xe are ...
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