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Designed nucleophilic attack based on molecular electrostatic potential

✍ Scribed by György M. Keserü; Mária Kajtár-Peredy; Gábor Náray-Szabó


Publisher
Elsevier Science
Year
1994
Tongue
French
Weight
280 KB
Volume
35
Category
Article
ISSN
0040-4039

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📜 SIMILAR VOLUMES


Accurate molecular electrostatic potenti
✍ Marynick, Dennis S. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 197 KB 👁 1 views

A new approach for the calculation of electrostatic potential derived atomic charges is presented. Based on molecular orbital calculations in the PRDDOrM approximation, the new parametrized electrostatic potential Ž . PESP method is parametrized against ab initio MP2r6᎐31G\*\* calculations. For a da

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✍ Marynick, Dennis S. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 340 KB 👁 1 views

In part I of this series, the PESP parameterized electrostatic . potential method was described and applied to the calculation of electrostaticpotential-derived charges for a wide variety of organic and inorganic systems. Based on PRDDOrM wave functions and parameterized against ab initio MP2r6-31G