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An optimized approach to compute hybridi

An optimized approach to compute hybridization displacement charge and a study of its effects on electrostatic potentials of some biologically important molecules

✍ C. Gopi Mohan; Anil Kumar; P. C. Mishra 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 758 KB

Electrostatic potential maps of certain biologically important molecules (guanine, adenine, cytosine, thymine, and two conformers of glycine) were studied employing a "hybridization displacement charge (HDC)" correction to Lowdin charge distributions and using the conventional Mulliken charge distri