Relevant bibliographies by topics / MOLECULAR PRINCIPLE

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  1. Journal articles

Academic literature on the topic 'MOLECULAR PRINCIPLE'

Author: Grafiati
Published: 11 September 2023

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Journal articles on the topic "MOLECULAR PRINCIPLE"

1

Bernasconi, M., G. L. Chiarotti, P. Focher, S. Scandolo, E. Tosatti, and M. Parrinello. "First-principle-constant pressure molecular dynamics." Journal of Physics and Chemistry of Solids 56, no. 3-4 (1995): 501–5. http://dx.doi.org/10.1016/0022-3697(94)00228-2.

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2

Naeim, Ihab H., J. Batle, S. Kadry, and O. Tarawneh. "Molecular Dynamics Simulations and the Landauer’s Principle." Open Systems & Information Dynamics 25, no. 02 (2018): 1850006. http://dx.doi.org/10.1142/s1230161218500063.

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Landauer’s principle is a fundamental link between thermodynamics and information theory, which implies that the erasure of information comes at an energetic price. In the present contribution we analyze to what extend the usual molecular dynamics (MD) simulation formalism can handle the Landauer’s bound kBT ln 2 in the simplest case of one particle treated classically. The erasure of one bit of information is performed by adiabatically varying the shape of a bistable potential in a full cycle. We will highlight the inadequacy of either the microcanonical or canonical ensemble treatments curre
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3

Son, Joo-Hiuk. "Principle and applications of terahertz molecular imaging." Nanotechnology 24, no. 21 (2013): 214001. http://dx.doi.org/10.1088/0957-4484/24/21/214001.

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4

Prasanna de Silva, A., and Nathan D. McClenaghan. "Proof-of-Principle of Molecular-Scale Arithmetic." Journal of the American Chemical Society 122, no. 16 (2000): 3965–66. http://dx.doi.org/10.1021/ja994080m.

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5

Jain, Abhinandan, In-Hee Park, and Nagarajan Vaidehi. "Equipartition Principle for Internal Coordinate Molecular Dynamics." Journal of Chemical Theory and Computation 8, no. 8 (2012): 2581–87. http://dx.doi.org/10.1021/ct3002046.

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6

MCCONNELL, D. "C026 The principle ideas of molecular biology." Journal of the European Academy of Dermatology and Venereology 9 (September 1997): S64. http://dx.doi.org/10.1016/s0926-9959(97)89105-2.

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7

OGATA, SHIGENOBU. "First-Principle Molecular Dynamics Methods and Its Applications." NIPPON GOMU KYOKAISHI 72, no. 11 (1999): 647–52. http://dx.doi.org/10.2324/gomu.72.647.

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8

Yunusov, M. B., and R. M. Khusnutdinov. "First-Principle Molecular Dynamics Study of Methane Hydrate." Journal of Physics: Conference Series 2270, no. 1 (2022): 012052. http://dx.doi.org/10.1088/1742-6596/2270/1/012052.

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Abstract Currently, much attention of the scientific community and the gas industry is focused on the structural, physical and thermodynamic properties of gas hydrates. This interest is explained by the fact that there is a prospect of using natural gas hydrates as a new fuel source. This article presents the results obtained during the first-principle molecular dynamic study of the thermal and electronic properties of hydrates. For hydrates of methane with cubic sI and hexagonal sH configurations, the average heat capacity Cv was computed. The densities of electronic states are studied for fi
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9

R. Kokil, Ganesh, and Prarthana V. Rewatkar. "Bioprecursor Prodrugs: Molecular Modification of the Active Principle." Mini-Reviews in Medicinal Chemistry 10, no. 14 (2010): 1316–30. http://dx.doi.org/10.2174/138955710793564179.

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10

Duval, P., A. Raynaud, and C. Saulgeot. "The molecular drag pump: Principle, characteristics, and applications." Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films 6, no. 3 (1988): 1187–91. http://dx.doi.org/10.1116/1.575674.

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