On entropy-continuity descriptors of molecular equilibrium states

نویسندگان

چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Positive Entropy Equilibrium States

For transitive shifts of finite type, and more generally for shifts with specification, it is well-known that every equilibrium state for a Hölder continuous potential has positive entropy as long as the shift has positive topological entropy. We give a non-uniform specification condition under which this property continues to hold, and demonstrate that it does not necessarily hold for other no...

متن کامل

RED: A Set of Molecular Descriptors Based on Re'nyi Entropy

New molecular descriptors, RED (Renyi entropy descriptors), based on the generalized entropies introduced by Renyi are presented. Topological descriptors based on molecular features have proven to be useful for describing molecular profiles. Renyi entropy is used as a variability measure to contract a feature-pair distribution composing the descriptor vector. The performance of RED descriptors ...

متن کامل

The entropy concept for non-equilibrium states.

In earlier work, we presented a foundation for the second law of classical thermodynamics in terms of the entropy principle. More precisely, we provided an empirically accessible axiomatic derivation of an entropy function defined on all equilibrium states of all systems that has the appropriate additivity and scaling properties, and whose increase is a necessary and sufficient condition for an...

متن کامل

On the time continuity of entropy solutions

so that we can give some sense to (1) in the distributional sense. In this paper, we consider entropy solutions of (1) that do not take into account any boundary condition, or condition for |x| → +∞. The proof does not use a L-contraction principle (see e.g. Alt & Luckaus [1] or Otto [11]), so that it can be applied in case where uniqueness is not ensured, like for example complex spatial coupl...

متن کامل

On Entropy-Based Molecular Descriptors: Statistical Analysis of Real and Synthetic Chemical Structures

This paper presents an analysis of entropy-based molecular descriptors. Specifically, we use real chemical structures, as well as synthetic isomeric structures, and investigate properties of and among descriptors with respect to the used data set by a statistical analysis. Our numerical results provide evidence that synthetic chemical structures are notably different to real chemical structures...

متن کامل

ذخیره 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: Journal of Mathematical Chemistry

سال: 2016

ISSN: 0259-9791,1572-8897

DOI: 10.1007/s10910-016-0595-x