کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9667556 863757 2005 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Exploring conical intersection spaces using pseudo-dynamics and band optimization: a novel strategy
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Exploring conical intersection spaces using pseudo-dynamics and band optimization: a novel strategy
چکیده انگلیسی
Recently, novel strategies based on pseudo-dynamics methods [T. Laino, D. Passerone, Chem. Phys. Lett. 389 (2004) 1] provided new technologies for sampling in an efficient way the seam of a conical intersection. In this contribution, after briefly reviewing the main features of our method, we show on one side how the results on ethylene anticipated in our previous paper are confirmed by calculation with a more accurate basis. Moreover, we show preliminary results on the topological properties of the seam of a retinal model fragment.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 169, Issues 1–3, 1 July 2005, Pages 305-308
نویسندگان
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