Related papers: Comment on 'Energy partitioning schemes: a dilemma…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
We address the formulation and analysis of energy and momentum conserving time integration schemes in the context of particle dynamics, and in particular atomic systems. The article identifies three critical aspects of these models that…
To make a statement about the nature and mechanism of fragmentation, it is necessary to probe directly any competition, or lack thereof, between the emission of various particle species as a function of excitation energy. The task is then…
We would comment on the results of the paper "a unified scheme for flavored mesons and baryons" (P.C.Vinodkumar, J.N.Panandya, V.M.Bannur, and S.B.Khadkikar Eur. Phys. J. A4(1999)83), and point out some inconsistencies and mistakes in the…
Recent developments in decomposition methods for multi-stage stochastic programming with block separable recourse enable the solution to large-scale stochastic programs with multi-timescale uncertainty. Multi-timescale uncertainty is…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
The partition function, $U$, the number of available states in an atom or molecules, is crucial for understanding the physical state of any astrophysical system in thermodynamic equilibrium. There are surprisingly few {\em useful}…
The additive energy plays a central role in combinatorial number theory. We show an uncertainty inequality which indicates how the additive energy of support of a Boolean function, its degree and subcube partition are related.
The energy system studies include a wide range of issues from short term (e.g. real-time, hourly, daily and weekly operating decisions) to long term horizons (e.g. planning or policy making). The decision making chain is fed by input…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
Energy systems optimisation models are a leading tool for informing decisions in the energy transition. However, these models often remain opaque, and results are frequently presented without a clear discussion of their epistemic…
Single particle models are sufficient for many topics in introductory physics courses, but become misleading when applied to situations involving changes in internal energy. This paper merges two parallel attempts to reform the teaching of…
The evaluation of the number of ways we can distribute energy among a collection of particles in a system is important in many branches of modern science. In particular, in multiparticle production processes the measurements of particle…
We discuss the problem of partitioning a macroscopic system into a collection of independent subsystems. The partitioning of a system into replica-like subsystems is nowadays a subject of major interest in several field of theoretical and…
Distributed energy resources (DER) provide significant value for renewable energy integration in modern power grids. However, unlocking this value requires complex design and coordination. This paper focuses on the emerging {\em transactive…
Microscopic stress fields are widely used in molecular simulations to understand mechanical behavior. Recently, decomposition methods of multibody forces to central force pairs between the interacting particles have been proposed. Here, we…
Multi-component molecular machines are ubiquitous in biology. We review recent progress on describing their thermodynamic properties using autonomous bipartite Markovian dynamics. The first and second laws can be split into local versions…
This paper is a continuation of a previous work about the study of the survival probability modelizing the molecular predissociation in the Born-Oppenheimer framework. Here we consider the critical case where the reference energy…
The aim of this note is two-fold. In the first part of the paper we are going to investigate an inverse problem related to additive energy. In the second, we investigate how dense a subset of a finite structure can be for a given additive…
The concept of chemical bonding is a crucial aspect of chemistry that aids in understanding the complexity and reactivity of molecules and materials. However, the interpretation of chemical bonds can be hindered by the choice of the…