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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

A new algorithm for the evaluation of the global hardness of polyatomic molecules

Nazmul Islam Department of Chemistry, University of Kalyani, Kalyani-741235, India
&
Dulal Chandra Ghosh Department of Chemistry, University of Kalyani, Kalyani-741235, IndiaCorrespondence[email protected]
Pages 917-931 | Received 12 Oct 2010, Accepted 19 Jan 2011, Published online: 18 Mar 2011

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Savaş Kaya & Cemal Kaya. (2015) A new equation for calculation of chemical hardness of groups and molecules. Molecular Physics 113:11, pages 1311-1319.
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Ramón Alain Miranda-Quintana, Marco Franco-Pérez, José L. Gázquez, Paul W. Ayers & Alberto Vela. (2018) Chemical hardness: Temperature dependent definitions and reactivity principles. The Journal of Chemical Physics 149:12.
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P. Rugmini Ammal, M. Prajila & Abraham Joseph. (2018) Effect of substitution and temperature on the corrosion inhibition properties of benzimidazole bearing 1, 3, 4-oxadiazoles for mild steel in sulphuric acid: Physicochemical and theoretical studies. Journal of Environmental Chemical Engineering 6:1, pages 1072-1085.
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Marco Franco-Pérez, José L. Gázquez, Paul W. Ayers & Alberto Vela. (2017) Thermodynamic hardness and the maximum hardness principle. The Journal of Chemical Physics 147:7.
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Savaş Kaya, Cemal Kaya & Nazmul Islam. (2016) Maximum hardness and minimum polarizability principles through lattice energies of ionic compounds. Physica B: Condensed Matter 485, pages 60-66.
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Savaş Kaya, Cemal Kaya & Nazmul Islam. (2016) The nucleophilicity equalization principle and new algorithms for the evaluation of molecular nucleophilicity. Computational and Theoretical Chemistry 1080, pages 72-78.
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Savaş Kaya & Cemal Kaya. (2015) A Simple Method for the Calculation of Lattice Energies of Inorganic Ionic Crystals Based on the Chemical Hardness. Inorganic Chemistry 54:17, pages 8207-8213.
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James S.M. Anderson & Paul W. Ayers. (2014) Resolving the nature of the reactive sites of phenylsulfinate ( ) with a single general-purpose reactivity indicator . Computational and Theoretical Chemistry 1043, pages 1-4.
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Sandip Kumar Rajak, Nazmul Islam & Dulal C. Ghosh. 2014. Nanotechnology. Nanotechnology 653 666 .
Farnaz Heidar Zadeh, Patricio Fuentealba, Carlos Cárdenas & Paul W. Ayers. (2014) An information-theoretic resolution of the ambiguity in the local hardness. Phys. Chem. Chem. Phys. 16:13, pages 6019-6026.
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Carlos Cárdenas & Paul W. Ayers. (2013) How reliable is the hard–soft acid–base principle? An assessment from numerical simulations of electron transfer energies. Physical Chemistry Chemical Physics 15:33, pages 13959.
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S. K. Rajak & D. C. Ghosh. (2012) Correlating the site selectivity of protonation in some ambidentate molecules in terms of the dual descriptor. The European Physical Journal D 66:3.
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Sandip Kumar Rajak, Nazmul Islam & Dulal C. Ghosh. 2012. Nanoscience and Advancing Computational Methods in Chemistry. Nanoscience and Advancing Computational Methods in Chemistry 235 249 .
Dulal C. Ghosh & Soma Bhattacharyya. 2012. Nanoscience and Advancing Computational Methods in Chemistry. Nanoscience and Advancing Computational Methods in Chemistry 144 161 .
Nazmul Islam & Dulal C. Ghosh. 2012. Nanoscience and Advancing Computational Methods in Chemistry. Nanoscience and Advancing Computational Methods in Chemistry 76 102 .
Sandip K. Rajak, Nazmul Islam & Dulal C. Ghosh. (2011) Modeling of the Chemico-Physical Process of Protonation of Molecules Entailing Some Quantum Chemical Descriptors. Journal of Quantum Information Science 01:02, pages 87-95.
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Sandip K. Rajak, Nazmul Islam & Dulal C. Ghosh. 2011. Carbon Bonding and Structures. Carbon Bonding and Structures 321 335 .
Nazmul Islam & Dulal C. Ghosh. 2011. Carbon Bonding and Structures. Carbon Bonding and Structures 301 319 .

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