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Examples of Ab initio


8 examples:

Pan et al. show that both the electronic gap and refractive index of water increase with pressure in ab initio simulations.
(Nature Communications, )

The ab initio calculations, or calculations based on fundamental forces and principles, were performed on the Titan supercomputer.
(Science Daily - News, )

Now, these early stages in the behaviour of this electron have been observed using a combination of transient THz spectroscopy and ab initio molecular dynamics simulations.
(Nature Chemistry, )

Here we report the crystal structure of this exotic non-equilibrium state, determined by femtosecond X-ray diffraction and ab initio density functional theory calculations.
(Nature, )

Our ab initio calculations identify softer bonding in the tetragonal phase, relative to the monoclinic phase, as the origin of the large vibrational entropy stabilizing the metallic rutile phase.
(Nature, )

This approach was also applied to ab initio gene discovery to support the identification of a de novo disease driver in BTG2 that is subject to protective cis-modification in more than 50 species.
(Nature, )

Ab initio calculations by Takahiro Misawa and Masatoshi Imada reproduce many experimental features of the iron-based superconductor LaFeAsO, and suggest the mechanism is mediated by electron density fluctuations.
(Nature Communications, )

Now its use in reaction discovery is described with the development of the ab initio nanoreactor — a highly accelerated, first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms without preordained reaction coordinates or elementary steps.
(Nature Chemistry, )

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