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Anant D. Kulkarni, Dhurba Rai, Shridhar P. Gejji, Libero J. Bartolotti and Rajeev K. Pathak Structuring and destructuring effects along a pathway toward formation of zwitterionic glycine···(H2O)2 complex: many body analysis of clusters and molecular electrostatic potential investigations International Journal of Quantum Chemistry 113

Version of Record online: 20 JUL 2012 | DOI: 10.1002/qua.24287

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This work demonstrates, at the molecular level, the process of zwitterion formation of glycine, induced by two approaching water molecules. The change from normal to zwitterionic configuration is traced through a local molecular electrostatic potential environment. Further, a many-body interaction analysis is performed to probe molecular cooperativity.

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