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Filtering by: Publisher Journal of Chemical Physics Resource type Article

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Calculation of the Total Energy Per Unit Cell and of the Band Structures of the Five N...

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Hybrid Functional Investigations of Band Gaps and Band Alignments for AlN, GaN, InN, a...

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Exploring the dynamics of dimer crossing over a Kramers type potential

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A new thermodynamic model for the hard-core fluid with a Yukawa tail

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First-principles Calculation of the Conformation and Electronic Structure of Polyparap...

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Nitroxide spin exchange due to re-encounter collisions in a series of n-alkanes.

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An effective structure prediction method for layered materials based on 2D particle sw...

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Density functional calculations on the structure of crystalline polyethylene under hig...