Analytic Potential Energy Functions for Aluminum Clusters
نویسندگان
چکیده
منابع مشابه
Analytic Potential Energy Functions for Aluminum Clusters
Ahren W. Jasper,† Przemysław Staszewski,‡,§ Graz3 yna Staszewska,‡,| Nathan E. Schultz,† and Donald G. Truhlar*,† Department of Chemistry and Supercomputing Institute, UniVersity of Minnesota, Minneapolis, Minnesota 55455-0431, Department of Theoretical Foundations of Biomedical Sciences and Medical Informatics, Ludwik Rydygier Medical UniVersity, ul. Jagiellońska 13, 85-067 Bydgoszcz, Poland, ...
متن کاملAnalytic potential energy functions for simulating aluminum nanoparticles.
Potential energy functions (PEFs) parametrized to bulk data are shown to perform poorly for small aluminum nanoparticles and clusters. In contrast, PEFs parametrized to a limited set of cluster and bulk data, but no nanoparticle data, perform well for nanoparticles. This validates a practical scheme for developing PEFs for nanoscale systems. Building on these findings, we optimized five PEFs by...
متن کاملOn Sandwich theorems for certain classes of analytic functions
The purpose of this present paper is to derive some subordination and superordination results for certain analytic functions in the open unit disk. Relevant connections of the results, which are presented in the paper, with various known results are also considered.
متن کاملOn locating clusters of zeros of analytic functions
Given an analytic function f and a Jordan curve γ that does not pass through any zero of f , we consider the problem of computing all the zeros of f that lie inside γ, together with their respective multiplicities. Our principal means of obtaining information about the location of these zeros is a certain symmetric bilinear form that can be evaluated via numerical integration along γ. If f has ...
متن کاملPotential energy functions for protein design.
Different potential energy functions have predominated in protein dynamics simulations, protein design calculations, and protein structure prediction. Clearly, the same physics applies in all three cases. The differences in potential energy functions reflect differences in how the calculations are performed. With improvements in computer power and algorithms, the same potential energy function ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2004
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp049164i