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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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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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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 ...
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2019
Ab initio quantum-chemical calculations were performed to investigate the interconversion barriers for the most stable glycine and ??-alanine conformers. The calculations were carried out at the HF and MP2 levels of the theory with the double split valence basis set augmented with polarisation and diffuse shells on all atoms (6???3I++G**).
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Ab initio quantum-chemical calculations were performed to investigate the interconversion barriers for the most stable glycine and ??-alanine conformers. The calculations were carried out at the HF and MP2 levels of the theory with the double split valence basis set augmented with polarisation and diffuse shells on all atoms (6???3I++G**).
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Integrative oncology: Addressing the global challenges of cancer prevention and treatment
Ca-A Cancer Journal for Clinicians, 2022Jun J Mao,, Msce +2 more
exaly