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DFT insights into the basicity of some cyclic allenes 通过 DFT 深入了解某些环烯的碱性
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-06-27 DOI: 10.1080/08927022.2024.2368139
Mohammed Kareem Azaz, Morteza Rouhani, Hamid Saeidian
{"title":"DFT insights into the basicity of some cyclic allenes","authors":"Mohammed Kareem Azaz, Morteza Rouhani, Hamid Saeidian","doi":"10.1080/08927022.2024.2368139","DOIUrl":"https://doi.org/10.1080/08927022.2024.2368139","url":null,"abstract":"The proton affinity (PA) and gas phase basicity values of previously reported cyclic allene series are investigated using high-level quantum chemical calculations. Some of the studied structures po...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"2018 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141585715","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
NiTi shape memory alloys under nanoindentation with different atomic compositions 不同原子成分纳米压痕下的镍钛形状记忆合金
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-06-19 DOI: 10.1080/08927022.2024.2369218
N. Amigo
{"title":"NiTi shape memory alloys under nanoindentation with different atomic compositions","authors":"N. Amigo","doi":"10.1080/08927022.2024.2369218","DOIUrl":"https://doi.org/10.1080/08927022.2024.2369218","url":null,"abstract":"Molecular dynamics simulations were conducted to explore nanoindentation-induced martensitic transformation in NiTi shape memory alloys. Three atomic compositions and two indenter sizes were consid...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"63 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141500784","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Aging effects on asphalt adhesive properties: molecular dynamics simulation of chemical composition and structural changes 老化对沥青粘合剂性能的影响：化学成分和结构变化的分子动力学模拟
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-05-29 DOI: 10.1080/08927022.2024.2359568
Meng Wu, Zhanping You, Dongzhao Jin, Lei Yin, Kai Xin
{"title":"Aging effects on asphalt adhesive properties: molecular dynamics simulation of chemical composition and structural changes","authors":"Meng Wu, Zhanping You, Dongzhao Jin, Lei Yin, Kai Xin","doi":"10.1080/08927022.2024.2359568","DOIUrl":"https://doi.org/10.1080/08927022.2024.2359568","url":null,"abstract":"Asphalt aging is a natural process that causes changes in the properties of asphalt, particularly in asphalt adhesion. Previous studies show that the effect of aging on asphalt adhesion performance...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"77 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141500793","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Dissipative particle dynamics simulation of proposed artificial filament contraction mechanism using variable external force inspired by nature 利用受大自然启发而产生的可变外力，对所提出的人造丝收缩机制进行耗散粒子动力学模拟
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-05-28 DOI: 10.1080/08927022.2024.2356008
Ramin Zakeri
{"title":"Dissipative particle dynamics simulation of proposed artificial filament contraction mechanism using variable external force inspired by nature","authors":"Ramin Zakeri","doi":"10.1080/08927022.2024.2356008","DOIUrl":"https://doi.org/10.1080/08927022.2024.2356008","url":null,"abstract":"In this numerical research, the proposed mechanism of contraction of an artificial muscle filament with regard to the performance of a natural filament and the possibility of industrial production ...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"1 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141522804","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Decoding the commutable first hyperpolarisability of keto–enol tautomer using DFT and AI-based soft computing method 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 2.1 4区 化学
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
{"title":"Decoding the commutable first hyperpolarisability of keto–enol tautomer using DFT and AI-based soft computing method","authors":"Usha Mandal, Shashanka Shekhar Samanta, Sourav Mandal, Suraj Barman, Hasibul Beg, Ajay Misra","doi":"10.1080/08927022.2024.2355285","DOIUrl":"https://doi.org/10.1080/08927022.2024.2355285","url":null,"abstract":"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...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"54 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141522803","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Artemisinin derivatives as potential drug candidates against Mycobacterium tuberculosis: insights from molecular docking, MD simulations, PCA, MM/GBSA and ADMET analysis 青蒿素衍生物作为抗结核分枝杆菌的潜在候选药物：分子对接、MD 模拟、PCA、MM/GBSA 和 ADMET 分析的启示
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-05-02 DOI: 10.1080/08927022.2024.2346525
Rajesh Maharjan, Kalpana Gyawali, Arjun Acharya, Madan Khanal, Madhav Prasad Ghimire, Tika Ram Lamichhane
{"title":"Artemisinin derivatives as potential drug candidates against Mycobacterium tuberculosis: insights from molecular docking, MD simulations, PCA, MM/GBSA and ADMET analysis","authors":"Rajesh Maharjan, Kalpana Gyawali, Arjun Acharya, Madan Khanal, Madhav Prasad Ghimire, Tika Ram Lamichhane","doi":"10.1080/08927022.2024.2346525","DOIUrl":"https://doi.org/10.1080/08927022.2024.2346525","url":null,"abstract":"Tuberculosis, one of the most ancient and formidable infectious diseases, primarily arises from the pathogenic bacterium Mycobacterium tuberculosis (Mtb). Phosphoenolpyruvate carboxykinase (Pck), a...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"20 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140882601","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Molecular dynamics simulation of the interaction between aggregates and calcium silicate hydrate and influence of ethylene vinyl acetate copolymer modifier 聚合体与硅酸钙水合物相互作用的分子动力学模拟及乙烯-醋酸乙烯共聚物改性剂的影响
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-04-30 DOI: 10.1080/08927022.2024.2338606
Dajing Qin, Yong Feng, Lijuan Li
{"title":"Molecular dynamics simulation of the interaction between aggregates and calcium silicate hydrate and influence of ethylene vinyl acetate copolymer modifier","authors":"Dajing Qin, Yong Feng, Lijuan Li","doi":"10.1080/08927022.2024.2338606","DOIUrl":"https://doi.org/10.1080/08927022.2024.2338606","url":null,"abstract":"It is known that the bonding strength of the aggregate/cement interface affects the overall durability of concrete. However, whether the modification of ethylene vinyl acetate (EVA) copolymer affec...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"16 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141522805","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Molecular dynamics study of melting and crystallization of nickel nanoparticles with carbon impurity 含碳杂质的纳米镍颗粒熔化和结晶的分子动力学研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-04-22 DOI: 10.1080/08927022.2024.2342972
Gennady Poletaev, Andrey Sannikov, Yuriy Bebikhov, Alexander Semenov
{"title":"Molecular dynamics study of melting and crystallization of nickel nanoparticles with carbon impurity","authors":"Gennady Poletaev, Andrey Sannikov, Yuriy Bebikhov, Alexander Semenov","doi":"10.1080/08927022.2024.2342972","DOIUrl":"https://doi.org/10.1080/08927022.2024.2342972","url":null,"abstract":"Molecular dynamics simulations were used to investigate the melting and crystallization processes of nickel nanoparticles and the influence of carbon impurities on these processes. It is shown that...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"38 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140635281","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synergetic effects of inter- and intramolecular hydrogen bonding interactions in XC5H3HC = Y···HO···H2O2 complexes (X = N, P, As and Sb; Y = O, S and NH): the role of aromaticity and exchange interactions XC5H3HC = Y---HO---H2O2 复合物（X = N、P、As 和 Sb；Y = O、S 和 NH）中分子间和分子内氢键相互作用的协同效应：芳香性和交换相互作用的作用
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-04-19 DOI: 10.1080/08927022.2024.2340600
Tayebeh Hadadi, Mehdi Shahraki, Pouya Karimi
{"title":"Synergetic effects of inter- and intramolecular hydrogen bonding interactions in XC5H3HC = Y···HO···H2O2 complexes (X = N, P, As and Sb; Y = O, S and NH): the role of aromaticity and exchange interactions","authors":"Tayebeh Hadadi, Mehdi Shahraki, Pouya Karimi","doi":"10.1080/08927022.2024.2340600","DOIUrl":"https://doi.org/10.1080/08927022.2024.2340600","url":null,"abstract":"Intramolecular hydrogen bonding (IHB) interactions were considered in XC5H3HC = Y···HO molecules which include OH···Y unit (Y = O, S and NH) and heteroatom X (X = N, P, As and Sb). Alteration of he...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"38 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140629080","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Predicting optimal chain lengths in atomistic simulations of solvated polymers 预测溶解聚合物原子模拟中的最佳链长
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-04-18 DOI: 10.1080/08927022.2024.2341964
Feranmi V. Olowookere, C. Heath Turner
{"title":"Predicting optimal chain lengths in atomistic simulations of solvated polymers","authors":"Feranmi V. Olowookere, C. Heath Turner","doi":"10.1080/08927022.2024.2341964","DOIUrl":"https://doi.org/10.1080/08927022.2024.2341964","url":null,"abstract":"Currently, clear guidance is not available for determining the minimum practical chain lengths needed for achieving reasonable convergence when performing atomistic simulations of common synthetic ...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"35 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140617513","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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