Departament de Ciències Experimentals Universitat Jaume I, 12080, Castelló, Spain.
Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Ontario, Canada.
J Comput Chem. 2019 Oct 5;40(26):2248-2283. doi: 10.1002/jcc.26003. Epub 2019 Jun 28.
The paper collects the answers of the authors to the following questions: Is the lack of precision in the definition of many chemical concepts one of the reasons for the coexistence of many partition schemes? Does the adoption of a given partition scheme imply a set of more precise definitions of the underlying chemical concepts? How can one use the results of a partition scheme to improve the clarity of definitions of concepts? Are partition schemes subject to scientific Darwinism? If so, what is the influence of a community's sociological pressure in the "natural selection" process? To what extent does/can/should investigated systems influence the choice of a particular partition scheme? Do we need more focused chemical validation of Energy Decomposition Analysis (EDA) methodology and descriptors/terms in general? Is there any interest in developing common benchmarks and test sets for cross-validation of methods? Is it possible to contemplate a unified partition scheme (let us call it the "standard model" of partitioning), that is proper for all applications in chemistry, in the foreseeable future or even in principle? In the end, science is about experiments and the real world. Can one, therefore, use any experiment or experimental data be used to favor one partition scheme over another? © 2019 Wiley Periodicals, Inc.
缺乏对许多化学概念的精确定义是否是存在多种分配方案的原因之一?采用给定的分配方案是否意味着对基础化学概念有更精确的定义?如何利用分配方案的结果来提高概念定义的清晰度?分配方案是否受到科学达尔文主义的影响?如果是,社区的社会学压力在“自然选择”过程中有何影响?在选择特定分配方案时,被调查系统的影响程度如何/能够/应该如何?我们是否需要对能量分解分析 (EDA) 方法和一般术语进行更有针对性的化学验证?是否有兴趣开发通用基准和测试集以进行方法的交叉验证?在可预见的未来,甚至原则上,是否可以考虑一种统一的分配方案(我们称之为分配的“标准模型”),该方案适合化学中的所有应用?最终,科学是关于实验和现实世界的。因此,是否可以使用任何实验或实验数据来支持一种分配方案而不是另一种?©2019 威利父子公司