可靠性
量子
实验数据
量子化学
可信赖性
计算机科学
计算
化学
纳米技术
物理
数学
材料科学
量子力学
认识论
算法
哲学
统计
计算机安全
分子
作者
Mert Metin,Takeshi Kawano
标识
DOI:10.1016/j.rechem.2023.101263
摘要
In the current scientific milieu, a plethora of studies explores the intricacies of unravelling the antioxidant capacities inherent in novel compounds, employing the sophisticated tool of quantum chemistry. However, despite the strides made in this field, it is widely acknowledged that quantum chemical computations are not immune to imperfections, particularly when applied to a diverse array of chemical systems. The challenges extend to the critical task of discerning the reliability of suspected thermodynamic data, a pivotal aspect in the assessment of antioxidant candidates. This report endeavours to address the pressing question of how to establish the trustworthiness of thermodynamic data derived from quantum mechanical computations. Rather than solely relying on quantum mechanical approaches, our proposed methodology advocates for an inclusive strategy that incorporates additional experimental parameters to bolster the overall credibility assessment. With a specific focus on nicotine and Trolox, we aim to transcend the limitations of singular computational methods. By juxtaposing quantum-derived data with supplementary experimental evidence, we aspire to forge a comprehensive framework capable of robustly evaluating antioxidant candidates.
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