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个人简介
Computational Methods - a means for obtaining deeper insights into structure, bonding, reactivity and molecular properties. My research interests are in applications of molecular mechanics, semi-empirical and ab initio MO theories and Monte Carlo methods for studying diverse chemical problems. I like to investigate molecules of immediate experimental interest Theoretical Prediction and quantification of electronic effects: The magnitude and implications of a variety of electronic interactions like negative hyperconjugation, anomeric effect, captodative stabilization, homoconjugation, distonic radical on stabilization, through bond effects, etc. are being actively investigated using MO methods Modelling organic reactivity: Computational methods are used for precisely determining the structures and energies of intermediates and transition states for a number of organic transformations. A major interest is to understand and predict remote substituent effects on reactivity. Unusual photochemical reactivity patterns are also examined by analysing the nature of electronic excited states. Molecular Properties: Efforts are on to calculate magnetic and nonlinear optical properties of organic molecules as well as band structures of infinite systems.
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论文共 182 篇作者统计合作学者相似作者
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Peter Blomgren,Jayaraman Chandrasekhar,Julie A. Di Paolo,Wanchi Fung, Guoju Geng,Carmen Ip,Randall Jones,Jeffrey E. Kropf,Eric B. Lansdon,Seung Lee, Jennifer R. Lo,Scott A. Mitchell,
Blomgren Peter A,Currie Kevin S, Randall Halcomb,Kropf Jeffrey E,Lee Seung H, L I Jiayao, L R,Mitchell Scott A, Aaron C Schmitt, W U Qiaoyin,Jinming Xiong,X U Jianjun,
mag(2013)
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Dani Brunner,Vadim Alexandrov,Barbara J Caldarone,Taleen Hanania, D A Lowe, Jeff Schneider,Jayaraman Chandrasekhar
mag(2012)
ChemInformno. 29 (2010)
mag(2010)
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