乐胖代购免代理版

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Recent developments enhance the efficiency of ADF (e.g., parallelization, near order\u2010N scaling, QM\/MM) and its functionality (e.g., NMR chemical shifts, COSMO solvent effects, ZORA relativistic method, excitation energies, frequency\u2010dependent (hyper)polarizabilities, atomic VDD charges). In the Applications section we discuss the physical model of the electronic structure and the chemical bond, i.e., the Kohn\u2013Sham molecular orbital (MO) theory, and illustrate the power of the Kohn\u2013Sham MO model in conjunction with the ADF\u2010typical fragment approach to quantitatively understand and predict chemical phenomena. We review the \u201cActivation\u2010strain TS interaction\u201d (ATS) model of chemical reactivity as a conceptual framework for understanding how activation barriers of various types of (competing) reaction mechanisms arise and how they may be controlled, for example, in organic chemistry or homogeneous catalysis. Finally, we include a brief discussion of exemplary applications in the field of biochemistry (structure and bonding of DNA) and of time\u2010dependent density functional theory (TDDFT) to indicate how this development further reinforces the ADF tools for the analysis of chemical phenomena. \u00a9 2001 John Wiley & Sons, Inc. J Comput Chem 22: 931\u2013967, 2001<\/jats:p>","DOI":"10.1002\/jcc.1056","type":"journal-article","created":{"date-parts":[[2002,8,25]],"date-time":"2002-08-25T20:40:11Z","timestamp":1030308011000},"page":"931-967","source":"Crossref","is-referenced-by-count":9105,"title":["Chemistry with ADF"],"prefix":"10.1002","volume":"22","author":[{"given":"G.","family":"te Velde","sequence":"first","affiliation":[]},{"given":"F. M.","family":"Bickelhaupt","sequence":"additional","affiliation":[]},{"given":"E. J.","family":"Baerends","sequence":"additional","affiliation":[]},{"given":"C.","family":"Fonseca Guerra","sequence":"additional","affiliation":[]},{"given":"S. J. 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