Search Results - "First principles"

The problem of choosing between irreconcilable theoretical orientations: comment on Melchert (2016) by Joseph, Stephen

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First-principles investigation of elastic and thermodynamic properties of SiCN under pressure by Jia, J., Zhou, D., Zhang, J., Zhang, Feiwu, Lu, Z., Pu, C.

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Defect properties of albite: a combined empirical potential and density functional theory study by Lowitzer, S., Wilson, D., Winkler, B., Milman, V., Gale, Julian

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Mechanistic exploration of Co doping in optimizing the electrochemical performance of 2H-MoS2/N-doped carbon anode for potassium-ion battery by Zhang, P., Wang, X., Yang, Y., Yang, H., Lu, Chunsheng, Su, M., Zhou, Y., Dou, A., Li, X., Hou, X., Liu, Y.

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Predicting vapor liquid equilibria using density functional theory: a case study of argon by Goel, Himanshu, Ling, Sanliang, Ellis, Breanna Nicole, Taconi, Anna, Slater, Ben, Rai, Neeraj

Subjects: “…Density functional theory; Vapor liquid equilibria; Dispersion interactions; First principles Monte Carlo; Liquid structure…”
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Linear-scaling techniques for first principles calculations of stationary and dynamic systems by Cankurtaran, Burak O.

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Non-Gaussian and non-homogeneous Poisson models of snapping shrimp noise by Legg, Matthew W.

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Enhancement Effects of Co Doping on Interfacial Properties of Sn Electrode-Collector: A First-Principles Study by Zhang, P., Wang, Y., Lei, W., Zou, Y., Jiang, W., Ma, Z., Lu, Chunsheng

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