利用 DFT 和基于人工智能的软计算方法解码酮烯醇同系物的可换算第一超极性

IF 1.9 4区化学 Q4 CHEMISTRY, PHYSICAL

Molecular Simulation Pub Date : 2024-05-25 DOI:10.1080/08927022.2024.2355285

Usha Mandal, Shashanka Shekhar Samanta, Sourav Mandal, Suraj Barman, Hasibul Beg, Ajay Misra

引用次数: 0

摘要

研究人员对一系列具有第一超极性对比的供体-受体取代的N-水杨-4-苯磺酰基苯胺（SBSA）衍生物的非线性光学（NLO）参数进行了研究。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Decoding the commutable first hyperpolarisability of keto–enol tautomer using DFT and AI-based soft computing method

Non-linear optical (NLO) parameter of a series of donor–acceptor substituted N-salicylidene-4-benzenesulfonylaniline (SBSA) derivatives with a contrast of first hyperpolarisability has been investi...

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来源期刊

Molecular Simulation 化学-物理：原子、分子和化学物理

CiteScore

3.80

自引率

9.50%

发文量

128

审稿时长

3.1 months

期刊介绍： Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation. Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics. The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged. Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.