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Ab initio molecular dynamics for liquid metals.
Physical Review B (Condensed Matter), 1995G. Kresse, J. Hafner
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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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Ab initio effective core potentials for molecular calculations
, 1984P. Hay, W. R. Wadt
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