Search for Lowest-Energy Fullerenes: C98to C110
نویسندگان
چکیده
منابع مشابه
Energy-directed tree search: an efficient systematic algorithm for finding the lowest energy conformation of molecules.
We present a new systematic algorithm, energy-directed tree search (EDTS), for exploring the conformational space of molecules. The algorithm has been designed to reliably locate the global minimum (or, in the worst case, a structure within 4 kJ mol(-1) of this species) at a fraction of the cost of a full conformational search, and in this way extend the range of chemical systems for which accu...
متن کاملEnergy-directed tree search: an efficient systematic algorithm for finding the lowest energy conformation of moleculesw
We present a new systematic algorithm, energy-directed tree search (EDTS), for exploring the conformational space of molecules. The algorithm has been designed to reliably locate the global minimum (or, in the worst case, a structure within 4 kJ mol!1 of this species) at a fraction of the cost of a full conformational search, and in this way extend the range of chemical systems for which accura...
متن کاملSpace fullerenes: a computer search for new Frank-Kasper structures.
A Frank-Kasper structure is a 3-periodic tiling of the Euclidean space E3 by tetrahedra such that the vertex figure of any vertex belongs to four specified patterns with, respectively, 20, 24, 26 and 28 faces. Frank-Kasper structures occur in the crystallography of metallic alloys and clathrates. A new computer enumeration method has been devised for obtaining Frank-Kasper structures of up to 2...
متن کاملSpace fullerenes: computer search for new Frank–Kasper structures II
A Frank–Kasper structure is a 3-periodic tiling of the Euclidean space E by tetrahedra such that the vertex figure of any vertex belongs to four specified fullerenes with, respectively, 12, 14, 15, and 16 faces. Frank–Kasper structures occur in the crystallography of metallic alloys, clathrates, zeolites, and in geometrical optimization. 27 such physical structures are known. In Dutour et ai. (...
متن کاملSpace fullerenes: computer search for new Frank–Kasper structures
Author index Authors’ names will normally be arranged alphabetically under their family name and this is commonly their last name. Prefixes (van, de etc.) will only be taken into account in the alphabetization if they begin with a capital letter. Authors wishing their names to be alphabetized differently should indicate this below. Author names may appear more than once in this list; it is not ...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2006
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp063746d