Related papers: Amazing variational approach to chemical reactions
Path thermodynamic formulation of non-equilibrium reactive systems is considered. It is shown through simple practical examples that this approach can lead to results that contradict well established thermodynamic properties of such…
Variational methods offer a highly promising route to exploiting quantum computers for chemistry tasks. Here we employ methods described in a sister paper to the present report, entitled ab initio machine synthesis of quantum circuits, in…
Traditional derivations of the van der Waals equation typically use standard recipes involving ensemble averages of statistical mechanics. In this work, we study a box of weakly interacting gas particles in one-dimension from a purely…
Machine learning models that predict the feasibility of chemical reactions have become central to automated synthesis planning. Despite their predictive success, these models often lack transparency and interpretability. We introduce a…
Biochemists know that the law of mass action is not exact and not very useful because we cannot transfer it (with unchanged parameters) from one condition to another. I argue that exact equations require calibrated multiscale analysis to…
It is pointed out that the "counter example" presented in the Comment is a family of probe wave functions which are increasingly broad as the shift becomes large. Furthermore, the author's variational calculation is not correct in the sense…
Reaction prediction, a critical task in synthetic chemistry, is to predict the outcome of a reaction based on given reactants. Generative models like Transformer have typically been employed to predict the reaction product. However, these…
In this paper we analyze the status of some `unbelievable results' presented in the paper `On Some Contradictory Computations in Multi-Dimensional Mathematics' [1] published in Nonlinear Analysis, a journal indexed in the Science Citation…
This is a response to the comment on our manuscript "Repulsive contact interactions make jammed particulate systems inherently nonharmonic" (Physical Review Letters 107 (2011) 078301) by C. P. Goodrich, A. J. Liu, and S. R. Nagel.
Causal discovery is crucial for understanding complex systems and informing decisions. While observational data can uncover causal relationships under certain assumptions, it often falls short, making active interventions necessary. Current…
Dose-response prediction in cancer is an active application field in machine learning. Using large libraries of \textit{in-vitro} drug sensitivity screens, the goal is to develop accurate predictive models that can be used to guide…
We consider the dominant equations for the motion of the non-Newtonian fluid in a domain from an energetic point of view. We apply our energetic variational approaches and the first law of thermodynamics to derive the generalized…
The semiclassical method of Alder and Winther is generalized to study fusion reactions. As an illustration, we evaluate the fusion cross section in a schematic two-channel calculation. The results are shown to be in good agreement with…
The title paper is discussed critically. There are major problems with incorrect statements, irrelevant citations, incorrect mathematics leading to incorrect results, which are compared with our own simulations.
Dynamic properties of chemical reactions and appropriate relationships for open chemical equilibrium are discussed in approach of the chemical dynamics. New way to calculate composition of chemical systems in open equilibrium, based on the…
The present letter describes an atomic scale investigation of a chemical reaction for selective hydrogen production. This clean fuel is a sustainable energy source. Because electron transfer is the key to such reactions, accurate methods…
Predicting the outcome of a chemical reaction using efficient computational models can be used to develop high-throughput screening techniques. This can significantly reduce the number of experiments needed to be performed in a huge search…
An algorithm is given in this paper for the computation of dynamically equivalent weakly reversible realizations with the maximal number of reactions, for chemical reaction networks (CRNs) with mass action kinetics.
Analytic expressions are given for the baryonic, electric and strangeness chemical potentials which explicitly show the importance of various terms. Simple scaling relations connecting these chemical potentials are found. Applications to…
This review focuses on nuclear reactions in astrophysics and, more specifically, on reactions with light ions (nucleons and alpha particles) proceeding via the strong interaction. It is intended to present the basic definitions essential…