1,284 research outputs found
Circadian Clock Controlling the Eclosion Rhythm of the Silkworm, Bombyx mori : Its Characteristics and Dynamics
New scaffolds for molecular recognition
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 1995.Includes bibliographical references.by Ken Shimizu.Ph.D
Self-Assembly of a Bis-Urea Macrocycle into a Columnar Nanotube
A bis-urea macrocycle 1 was synthesized and shown to form extended nanotubular columns byX-ray crystallography
Comparison of Matlantis and VASP bulk formation and surface energies in metal hydrides, carbides, nitrides, oxides, and sulfides
Generic neural network potentials without forcing users to train potentials
could result in significantly acceleration of total energy calculations.
Takamoto et al. [Nat. Commun. (2022), 13, 2991] developed such a deep neural
network potential (NNP) and made it available in their Matlantis package. We
compared the Matlantis bulk formation, surface, and surface O vacancy formation
energies of metal hydrides, carbides, nitrides, oxides, and sulfides with our
previously calculated VASP values obtained from first-principles with the
PBEsol(+U) functional. Matlantis bulk formation energies were consistently ~0.1
eV/atom larger and the surface energies were typically ~10 meV/{\AA}^2 smaller
than the VASP counterpart. Surface O vacancy formation energies were generally
underestimated within ~0.8 eV. These results suggest that Matlantis energies
could serve as a relatively good descriptor of the VASP bulk formation and
surface energies
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