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Theoretical Chemistry Accounts最新文献

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Selectivity in the Wittig reaction within the ab initio static and metadynamics approaches 从头算静态和元动力学方法中Wittig反应的选择性
4区 化学
Theoretical Chemistry Accounts Pub Date : 2023-09-27 DOI: 10.1007/s00214-023-03029-1
Abdelghani Adda, Ratiba Hadjadj Aoul, Hayat Sediki, Moussa Sehailia, Abdelghani Mohamed Krallafa
{"title":"Selectivity in the Wittig reaction within the ab initio static and metadynamics approaches","authors":"Abdelghani Adda, Ratiba Hadjadj Aoul, Hayat Sediki, Moussa Sehailia, Abdelghani Mohamed Krallafa","doi":"10.1007/s00214-023-03029-1","DOIUrl":"https://doi.org/10.1007/s00214-023-03029-1","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":"74 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135537219","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
Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation 红尼罗河染料中硫代取代的重原子效应的理论研究
4区 化学
Theoretical Chemistry Accounts Pub Date : 2023-09-26 DOI: 10.1007/s00214-023-03050-4
Marta E. Alberto, Mario Prejanò, Tiziana Marino, Bruna C. De Simone, Marirosa Toscano, Nino Russo
{"title":"Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation","authors":"Marta E. Alberto, Mario Prejanò, Tiziana Marino, Bruna C. De Simone, Marirosa Toscano, Nino Russo","doi":"10.1007/s00214-023-03050-4","DOIUrl":"https://doi.org/10.1007/s00214-023-03050-4","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":"36 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134960787","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
Optimal clustering for quantum refinement of biomolecular structures: Q|R#4 生物分子结构量子精化的最优聚类研究[j]
4区 化学
Theoretical Chemistry Accounts Pub Date : 2023-09-25 DOI: 10.1007/s00214-023-03046-0
Yaru Wang, Holger Kruse, Nigel W. Moriarty, Mark P. Waller, Pavel V. Afonine, Malgorzata Biczysko
{"title":"Optimal clustering for quantum refinement of biomolecular structures: Q|R#4","authors":"Yaru Wang, Holger Kruse, Nigel W. Moriarty, Mark P. Waller, Pavel V. Afonine, Malgorzata Biczysko","doi":"10.1007/s00214-023-03046-0","DOIUrl":"https://doi.org/10.1007/s00214-023-03046-0","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":"22 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135816878","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
Microkinetic modelling in computational homogeneous catalysis and beyond 计算均相催化及其他领域的微动力学建模
4区 化学
Theoretical Chemistry Accounts Pub Date : 2023-09-24 DOI: 10.1007/s00214-023-03044-2
Giuseppe Sciortino, Feliu Maseras
{"title":"Microkinetic modelling in computational homogeneous catalysis and beyond","authors":"Giuseppe Sciortino, Feliu Maseras","doi":"10.1007/s00214-023-03044-2","DOIUrl":"https://doi.org/10.1007/s00214-023-03044-2","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":"8 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135925829","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
N-methyl acetamide asymmetric vibrational activation n -甲基乙酰胺不对称振动活化
4区 化学
Theoretical Chemistry Accounts Pub Date : 2023-09-19 DOI: 10.1007/s00214-023-03049-x
José Mauricio Gonzalez, Gonzalo Gutierrez, Boris Maulén, Germán Miño-Galaz
{"title":"N-methyl acetamide asymmetric vibrational activation","authors":"José Mauricio Gonzalez, Gonzalo Gutierrez, Boris Maulén, Germán Miño-Galaz","doi":"10.1007/s00214-023-03049-x","DOIUrl":"https://doi.org/10.1007/s00214-023-03049-x","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":"34 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135014867","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
Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase 三氟乙酸甲酯(CH3TFA)与多硫化锂(Li2S6)气相和溶剂相反应机理
4区 化学
Theoretical Chemistry Accounts Pub Date : 2023-09-17 DOI: 10.1007/s00214-023-03039-z
Meera Cheviri, Senthilkumar Lakshmipathi
{"title":"Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase","authors":"Meera Cheviri, Senthilkumar Lakshmipathi","doi":"10.1007/s00214-023-03039-z","DOIUrl":"https://doi.org/10.1007/s00214-023-03039-z","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":"33 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135258099","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
Excited-state intramolecular proton transfer in 10-hydroxybenzoquinoline, 1-hydroxyanthraquinone, methyl salicylate and 4-methyl-2,6-diformyl phenol: a QM/MM–MD study 10-羟基苯并喹啉、1-羟基蒽醌、水杨酸甲酯和4-甲基-2,6-二甲酚分子内激发态质子转移:QM/ MM-MD研究
4区 化学
Theoretical Chemistry Accounts Pub Date : 2023-09-16 DOI: 10.1007/s00214-023-03045-1
Md Al Mamunur Rashid, Thamina Acter, Nizam Uddin
{"title":"Excited-state intramolecular proton transfer in 10-hydroxybenzoquinoline, 1-hydroxyanthraquinone, methyl salicylate and 4-methyl-2,6-diformyl phenol: a QM/MM–MD study","authors":"Md Al Mamunur Rashid, Thamina Acter, Nizam Uddin","doi":"10.1007/s00214-023-03045-1","DOIUrl":"https://doi.org/10.1007/s00214-023-03045-1","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":"111 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135306567","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
Game of basis sets pinpointing charge transfer states: example for LiH 确定电荷转移状态的基集游戏:LiH示例
4区 化学
Theoretical Chemistry Accounts Pub Date : 2023-09-16 DOI: 10.1007/s00214-023-03037-1
Thierry Leininger, Florent Xavier Gadéa
{"title":"Game of basis sets pinpointing charge transfer states: example for LiH","authors":"Thierry Leininger, Florent Xavier Gadéa","doi":"10.1007/s00214-023-03037-1","DOIUrl":"https://doi.org/10.1007/s00214-023-03037-1","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":"12 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135307980","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
Reactivity of alloxydim herbicide: force and reaction electronic flux profiles 四氧基除草剂的反应性:力和反应电子通量谱
4区 化学
Theoretical Chemistry Accounts Pub Date : 2023-09-15 DOI: 10.1007/s00214-023-03042-4
Juan J. Villaverde, Pilar Sandín-España, José L. Alonso-Prados, Manuel Alcamí, Al Mokhtar Lamsabhi
{"title":"Reactivity of alloxydim herbicide: force and reaction electronic flux profiles","authors":"Juan J. Villaverde, Pilar Sandín-España, José L. Alonso-Prados, Manuel Alcamí, Al Mokhtar Lamsabhi","doi":"10.1007/s00214-023-03042-4","DOIUrl":"https://doi.org/10.1007/s00214-023-03042-4","url":null,"abstract":"Abstract The reaction force profile and the electronic reaction flux concepts were explored for the herbicide alloxydim and some of its derivatives at B3LYP/6-311G(d,p) level of theory. The exploration was achieved by rotating the oxime bond which is the most reactive region of the molecule. The main objective is to understand how the rotation of this bond influences the properties of the molecule and induces an electronic reorganization. The results show that the rotation of the dihedral angle triggers alloxydim to go through three transition states. The first step of the transformation begins by the rupture of the hydrogen bond and is characterized by a pronounced structural reorganization. In the last step of the process the electronic reorganization is more important.","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":"54 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135396379","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
Yttrium decorated fullerene C30 as potential hydrogen storage material: Perspectives from DFT simulations 钇修饰富勒烯C30作为潜在的储氢材料:从DFT模拟的角度
4区 化学
Theoretical Chemistry Accounts Pub Date : 2023-09-15 DOI: 10.1007/s00214-023-03041-5
Debolina Paul, Pratap Mane, Utpal Sarkar, Brahmananda Chakraborty
{"title":"Yttrium decorated fullerene C30 as potential hydrogen storage material: Perspectives from DFT simulations","authors":"Debolina Paul, Pratap Mane, Utpal Sarkar, Brahmananda Chakraborty","doi":"10.1007/s00214-023-03041-5","DOIUrl":"https://doi.org/10.1007/s00214-023-03041-5","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":"96 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135394698","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: 1
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