Results 31 to 40 of about 631,655 (244)
TAO-DFT-Based Ab Initio Molecular Dynamics
Frontiers in Chemistry, 2020 Recently, AIMD (ab initio molecular dynamics) has been extensively employed to explore the dynamical information of electronic systems. However, it remains extremely challenging to reliably predict the properties of nanosystems with a radical nature ...
Shaozhi Li, Jeng-Da Chai, Jeng-Da Chai
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A Review of Solid-Solution Models of High-Entropy Alloys Based on Ab Initio Calculations
Frontiers in Materials, 2017 Similar to the importance of XRD in experiments, ab initio calculations, as a powerful tool, have been applied to predict the new potential materials and investigate the intrinsic properties of materials in theory.
Fuyang Tian
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Physical Review Research, 2021 Average atom (AA) models allow one to efficiently compute electronic and optical properties of materials over a wide range of conditions and are often employed to interpret experimental data.
G. Massacrier +4 more
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Carbon Trends, 2023 Machine learning has grown in use for constructing potential energy surfaces for their ability to theoretically recreate any function given enough training as well as their fast predictive powers after being trained.
Kazuumi Fujioka +3 more
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HHG probing of atomic dipoles by electronic wave-packet caustics [PDF]
EPJ Web of Conferences, 2019 We exploit high-order harmonic generation spectroscopy at the caustics of the recombining electron wave-packet as a method for directly comparing experimental spectra with ab-initio theories.
Faccialà Davide +9 more
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Ab initio characterization of C5 [PDF]
The Journal of Chemical Physics, 2007 In this paper, the structure and spectroscopic parameters of the C5 cluster are determined using multiconfigurational quantum chemical methods as implemented in the MOLCAS software. A number of spectroscopic properties (band center positions, l-doubling parameters, and rotational constants) have been characterized. From the new results, the assignments
Massó, Helena +4 more
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Ab initio nuclear theory for heavy nuclei and its application to dark matter-nucleus scattering
Frontiers in PhysicsThe era of precision ab initio nuclear theory has arrived, enabling uncertainty-quantified predictions for nuclear structure and for interactions with external probes directly from the underlying nuclear force and electroweak currents.
Bai-Shan Hu
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Journal of Physics: Condensed Matter, 2015 RNA molecules are essential cellular machines performing a wide variety of functions for which a specific three-dimensional structure is required. Over the last several years, experimental determination of RNA structures through X-ray crystallography and NMR seems to have reached a plateau in the number of structures resolved each year, but as more and
Cragnolini, Tristan +2 more
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Physical Review Research, 2021 Accurate knowledge of phase coexistence regions, i.e., solubility gaps (SGs), is key to the development of mixed transition metal oxides for various applications, such as thermochemical energy storage, or catalysis.
Suzanne K. Wallace +5 more
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Ab initiopotential for solids [PDF]
Physical Review B, 1992 A total-energy theory for a solid is presented. It is based on density-functional theory and consists of a succession of approximations. At the most accurate level, the theory consists of a systematic derivation of an ansatz for the electron density which is best suited for the Harris functional.
Chetty, N. +3 more
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