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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 96, 1999 - Issue 3
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Intermolecular potential for acetonitrile based on ab initio calculations

ENRIQUE M. CABALEIRO-LAGO Departamento de Quimica Fisica, Facultade de Quimica, Universidade de Santiago de Compostela, Av. das Ciencias S/N, E 15706, Santiago, de Compostela, Spain
&
MIGUEL A. RÍOS Departamento de Quimica Fisica, Facultade de Quimica, Universidade de Santiago de Compostela, Av. das Ciencias S/N, E 15706, Santiago, de Compostela, Spain
Pages 309-321 | Received 21 Apr 1998, Accepted 02 Jun 1998, Published online: 01 Sep 2009

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J. T. Gerig. (2012) Simulations of nuclear spin relaxation in liquid acetonitrile. Molecular Simulation 38:13, pages 1085-1093.
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Articles from other publishers (13)

Samuel R. Cohen, Marie Plazanet, Stéphane Rols, David J. Voneshen, John T. Fourkas & Benoit Coasne. (2022) Structure and dynamics of acetonitrile: Molecular simulation and neutron scattering. Journal of Molecular Liquids 348, pages 118423.
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Jorge Hernández-Cobos, José M. Martínez, Rafael R. Pappalardo, Iván Ortega-Blake & Enrique Sánchez Marcos. (2020) A general purpose acetonitrile interaction potential to describe its liquid, solid and gas phases. Journal of Molecular Liquids 318, pages 113975.
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Volodymyr A. Koverga, Oleksandr M. Korsun, Oleg N. Kalugin, Bogdan A. Marekha & Abdenacer Idrissi. (2017) A new potential model for acetonitrile: Insight into the local structure organization. Journal of Molecular Liquids 233, pages 251-261.
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M. Albertí, A. Amat, F. De Angelis & F. Pirani. (2016) From the LiI-(CH3CN)1–10 small clusters to the solvation process in acetonitrile solutions of lithium iodide. Journal of Molecular Liquids 218, pages 294-300.
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Karunakaran Remya & Cherumuttathu H. Suresh. (2014) Cooperativity and cluster growth patterns in acetonitrile: A DFT study. Journal of Computational Chemistry 35:12, pages 910-922.
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M. Albertí, A. Amat, F. De Angelis & F. Pirani. (2013) A Model Potential for Acetonitrile: from Small Clusters to Liquid. The Journal of Physical Chemistry B 117:23, pages 7065-7076.
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Hiroshi Nakano, Takeshi Yamamoto & Shigeki Kato. (2010) A wave-function based approach for polarizable charge model: Systematic comparison of polarization effects on protic, aprotic, and ionic liquids. The Journal of Chemical Physics 132:4.
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Judy N. Hart, Frederik Claeyssens, Neil L. Allan & Paul W. May. (2009) Carbon nitride: Ab initio investigation of carbon-rich phases . Physical Review B 80:17.
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Lívia B. Pártay, Pál Jedlovszky & George Horvai. (2009) Structure of the Liquid−Vapor Interface of Water−Acetonitrile Mixtures As Seen from Molecular Dynamics Simulations and Identification of Truly Interfacial Molecules Analysis. The Journal of Physical Chemistry C 113:42, pages 18173-18183.
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R.A Mata & B.J Costa Cabral. (2004) Structural, energetic, and electronic properties of (CH3CN)2–8 clusters by density functional theory. Journal of Molecular Structure: THEOCHEM 673:1-3, pages 155-164.
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Thomas A. Ford & Leslie Glasser. (2001) Ab initio calculations of the structural, energetic, and vibrational properties of some hydrogen bonded and van der Waals dimers. Part 4. The acetonitrile dimer. International Journal of Quantum Chemistry 84:2, pages 226-240.
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John B. O. MitchellSarah L. Price. (2000) A Systematic Nonempirical Method of Deriving Model Intermolecular Potentials for Organic Molecules:  Application To Amides. The Journal of Physical Chemistry A 104:46, pages 10958-10971.
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E.M Cabaleiro-Lago, J.M Hermida-Ramón, A Peña-Gallego, E Martı́nez-Núñez & A Fernández-Ramos. (2000) Intermolecular interactions and cooperative effects in acetonitrile clusters. An ab initio molecular orbital study. Journal of Molecular Structure: THEOCHEM 498:1-3, pages 21-28.
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