Results 211 to 220 of about 631,655 (244)
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1998
Various difficulties of classical physics, including inadequate description of atoms and molecules, led to new ways of visualizing physical realities, ways which are embodied in the methods of quantum mechanics. Quantum mechanics is based on the description of particle motion by a wave function, satisfying the Schrodinger equation, which in its “time ...
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Various difficulties of classical physics, including inadequate description of atoms and molecules, led to new ways of visualizing physical realities, ways which are embodied in the methods of quantum mechanics. Quantum mechanics is based on the description of particle motion by a wave function, satisfying the Schrodinger equation, which in its “time ...
openaire +1 more source
2016
Both the electronic spectrum of the edge dislocation in crystalline Si and the electronic spectrum of supercell with 64 Si atoms and one oxygen atom in the interstitial position are calculated, using the density functional theory within the generalized gradient approximation.
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Both the electronic spectrum of the edge dislocation in crystalline Si and the electronic spectrum of supercell with 64 Si atoms and one oxygen atom in the interstitial position are calculated, using the density functional theory within the generalized gradient approximation.
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2022
The optimization of geometry for theground and the first excited triplet states of HOBr molecule is spent. The vibrational and rotational constants and alsoinfra-red absorption spectrum intensities have been calculated by multi-configuration self-consistent field method in the different basis sets.
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The optimization of geometry for theground and the first excited triplet states of HOBr molecule is spent. The vibrational and rotational constants and alsoinfra-red absorption spectrum intensities have been calculated by multi-configuration self-consistent field method in the different basis sets.
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The Role and Perspective of Ab Initio Molecular Dynamics in the Study of Biological Systems
Accounts of Chemical Research, 2002Parrinello Michele +2 more
exaly
Ab Initio Crystal Field for Lanthanides
Chemistry - A European Journal, 2017Liviu Ungur, Liviu Chibotaru
exaly
Ab initio calculations of mechanical properties: Methods and applications
Progress in Materials Science, 2015Mojmír Sob +2 more
exaly