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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 109, 2011 - Issue 6
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Research Articles

Enthalpy difference between conformations of normal alkanes: effects of basis set and chain length on intramolecular basis set superposition error

Pages 943-953 | Received 21 Dec 2010, Accepted 25 Jan 2011, Published online: 18 Mar 2011

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Rabia Hameed, Afsar Khan & Tanja van Mourik. (2018) Intramolecular BSSE and dispersion affect the structure of a dipeptide conformer. Molecular Physics 116:9, pages 1236-1244.
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Articles from other publishers (23)

Frank Jensen. (2024) Basis Set Superposition Errors Are Partly Basis Set Imbalances. Journal of Chemical Theory and Computation 20:2, pages 767-774.
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Quentin Pitteloud, Peter Wind, Stig Rune Jensen, Luca Frediani & Frank Jensen. (2023) Quantifying Intramolecular Basis Set Superposition Errors. Journal of Chemical Theory and Computation 19:17, pages 5863-5871.
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Vojtěch Štejfa, Michal Fulem & Květoslav Růžička. (2019) First-principles calculation of ideal-gas thermodynamic properties of long-chain molecules by R1SM approach—Application to n -alkanes . The Journal of Chemical Physics 150:22.
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Sean M. Fritz, A.O. Hernandez-Castillo, Chamara Abeysekera, Brian M. Hays & Timothy S. Zwier. (2018) Conformer-specific microwave spectroscopy of 3-phenylpropionitrile by strong field coherence breaking. Journal of Molecular Spectroscopy 349, pages 10-16.
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Alicia O. Hernandez-Castillo, Chamara Abeysekera, Brian M. Hays, Isabelle Kleiner, Ha Vinh Lam Nguyen & Timothy S. Zwier. (2017) Conformational preferences and internal rotation of methyl butyrate by microwave spectroscopy. Journal of Molecular Spectroscopy 337, pages 51-58.
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Frank Jensen. (2017) Using valence bond methods to estimate intramolecular basis set superposition errors. The Journal of Chemical Physics 146:18.
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Changran Liu, W. Sean McGivern, Jeffrey A Manion & Hai Wang. (2016) Theory and Experiment of Binary Diffusion Coefficient of n -Alkanes in Dilute Gases . The Journal of Physical Chemistry A 120:41, pages 8065-8074.
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Mitra Ashouri, Ali Maghari & M. H. Karimi-Jafari. (2015) Hydrogen bonding motifs in a hydroxy-bisphosphonate moiety: revisiting the problem of hydrogen bond identification. Physical Chemistry Chemical Physics 17:20, pages 13290-13300.
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Elisa FaddaRobert J. Woods. (2013) Contribution of the empirical dispersion correction on the conformation of short alanine peptides obtained by gas-phase QM calculations. Canadian Journal of Chemistry 91:9, pages 859-865.
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Ju-Young Kim, Gang-Yeon Won & Sungyul Lee. (2012) Effects of Microsolvation on the Stability of Zwitterionic Valine. Bulletin of the Korean Chemical Society 33:11, pages 3797-3804.
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Junjian Miao, Shugui Hua & Shuhua Li. (2012) Assessment of density functionals on intramolecular dispersion interaction in large normal alkanes. Chemical Physics Letters 541, pages 7-11.
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John C. Faver, Zheng Zheng & Kenneth M. Merz. (2012) Statistics-based model for basis set superposition error correction in large biomolecules. Physical Chemistry Chemical Physics 14:21, pages 7795.
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Roman M. Balabin. (2012) Experimental thermodynamics of free glycine conformations: the first Raman experiment after twenty years of calculations. Phys. Chem. Chem. Phys. 14:1, pages 99-103.
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Xiaoan Wang, Xiaojun He, Guangsu Huang & Jinrong Wu. (2012) Correlations between alkyl side chain length and dynamic mechanical properties of poly(n-alkyl acrylates) and poly(n-alkyl methacrylates). Polymer 53:2, pages 665-672.
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Shugui Hua, Lina Xu, Wei Li & Shuhua Li. (2011) Cooperativity in Long α- and 3 10 -Helical Polyalanines: Both Electrostatic and van der Waals Interactions Are Essential . The Journal of Physical Chemistry B 115:39, pages 11462-11469.
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Liat Pele, Jiří Šebek, Eric O. Potma & R. Benny Gerber. (2011) Raman and IR spectra of butane: Anharmonic calculations and interpretation of room temperature spectra. Chemical Physics Letters 515:1-3, pages 7-12.
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