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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
TLDR
A summary of the technical advances that are incorporated in the fourth major release of the quantum chemistry program is provided, covering approximately the last seven years. Expand
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Measurement of the splashback feature around SZ-selected Galaxy clusters with DES, SPT, and ACT
Author(s): Shin, T; Adhikari, S; Baxter, EJ; Chang, C; Jain, B; Battaglia, N; Bleem, L; Bocquet, S; DeRose, J; Gruen, D; Hilton, M; Kravtsov, A; McClintock, T; Rozo, E; Rykoff, ES; Varga, TN;Expand
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Ewald mesh method for quantum mechanical calculations.
The Fourier transform Coulomb (FTC) method has been shown to be effective for the fast and accurate calculation of long-range Coulomb interactions between diffuse (low-energy cutoff) densities inExpand
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Long-range charge transfer in periodic DNA through polaron diffusion
Abstract Recent experimental evidence shows that the π orbitals along the stacking of base pairs can facilitate the long-range charge transfer in DNA [J. Am. Chem. Soc. 120 (1998) 12950; Chem. Biol.Expand
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Efficient and accurate numerical integration of exchange-correlation density functionals
We present a method for efficient calculation of exchange correlation in a density-functional theory calculation with Gaussian basis functions. It seamlessly combines the treatments of smoothExpand
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Artificial intelligence reveals environmental constraints on colour diversity in insects
Explaining colour variation among animals at broad geographic scales remains challenging. Here we demonstrate how deep learning—a form of artificial intelligence—can reveal subtle but robust patternsExpand
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Mesoscopic phonon transmission through a nanowire-bulk contact
We calculate the frequency-dependent mesoscopic acoustic phonon transmission probability through the abrupt junction between a semi-infinite, one-dimensional cylindrical quantum wire and aExpand
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Phonons and solitons in one-dimensional Mott insulators
We study the problem of one-dimensional Luttinger liquids in the insulating Mott-Hubbard phase in the presence of acoustic phonons in the semiclassical limit. We show that solitonic excitations canExpand