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Theoretical Chemistry Accounts 封面图

Theoretical Chemistry Accounts

IF1.5
论文数101
被引数7141
期刊论文 101
发表时间
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Mechanistic insights into furan-based Diels-Alder cycloadditions: an ELF, BET, NCI, AIM, and MEDT study呋喃基Diels-Alder环加成反应的机理研究：ELF、BET、NCI、AIM和MEDT研究
deleteTheoretical Chemistry Accounts
IF1.5
delete2026-05-16
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PREAI
deleteMohammad-Salim, Haydar
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Editor's desk: updates and highlights from theoretical chemistry accounts编辑台：理论化学述评的更新与亮点
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IF1.5
delete2026-05-12
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deleteSancho-Garcia, J. C.
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Theoretical study of the relative energy of two isomers of dehydropyrazaboles两种脱氢吡嗪博尔同分异构体相对能量的理论研究
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IF1.5
delete2026-05-05
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deleteAlcorta, Arturo; Ferrer, Maxime; Alkorta, Ibon; Elguero, Jose
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Influence of host cavity dimensions on the stability of cyclodextrin-based urease inhibitor formulations: a theoretical study主体腔尺寸对环糊精基脲酶抑制剂制剂稳定性的影响：一项理论研究
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IF1.5
delete2026-05-05
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deleteDella-Savia Freitas, Rafaela Maia; Maia, Pollyanna Pinto; Nascimento, Clebio Soares
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Theoretical investigation on understanding the properties of polynitro biimidazole-based energetic materials基于多硝基双咪唑类含能材料性质的理论研究
deleteTheoretical Chemistry Accounts
IF1.5
delete2026-05-05
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deleteJin, Xinghui; Ji, Xiaoyue; Song, Limin; Zhou, Jianhua
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The Kohn-Sham equation for atoms via pseudospectral method通过伪谱法求解原子Kohn-Sham方程
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IF1.5
delete2026-05-01
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deleteTsednee, Tsogbayar; Tsednee, Banzragch
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In silico evaluation of anti-inflammatory flavonoids from Marrubium vulgare L.: DFT reactivity, Molecular Docking with COX isozymes, Molecular Dynamic simulation and toxicity predictionMarrubium vulgare L.中抗炎黄酮类化合物的计算机评价：DFT反应性、与COX同工酶的分子对接、分子动力学模拟及毒性预测
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IF1.5
delete2026-05-01
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deleteKadri, Fatima; Benmetir, Sofiane; Ait Tayeb, Mohammed Arab; Smail, Khadidja; Fadel, Fatima Zohra; Ouadah, Karim; Tchouar, Noureddine; de Julian-Ortiz, Jesus Vicente
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On the importance of explicit description of inductive effect among the other effects in drug-like molecules关于诱导效应在药物类分子其他效应中的显式描述的重要性
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IF1.5
delete2026-05-01
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deleteFrolov, Vitaly S.; Shulga, Dmitry A.; Shaimardanov, Arslan R.; Palyulin, Vladimir A.
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Computational design of 3-benzo-1,3-benzazaphosphole P-oxide derivatives: structure-property insights for organic optoelectronic applications3-苯基-1,3-苯并氮磷杂环戊烯P-氧化物衍生物的计算机设计：有机光电器件应用的结构-性质研究
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IF1.5
delete2026-05-01
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deleteShoaib, Malik Muhammad; Iftikhar, Fatima; Ayub, Khurshid; Mahmood, Tariq; Niaz, Basit
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Adsorption of diclofenac on nanosheet graphene and type-graphene boron nitride: a DFT-ONIOM calculations双氯芬酸在纳米片石墨和类石墨氮化硼上的吸附：DFT-ONIOM计算
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delete2026-05-01
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deleteAlvarado, Daniela; Pacheco-Ortin, Sandy M.; Mejia-Olvera, Roberto; Agacino-Valdes, Esther
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Peripheral donor engineering of indolo[3,2-b]indole-based hole transporting materials for highly efficient perovskite solar cells基于吲哚[3,2-b]吲哚的空穴传输材料的周边给体工程用于高效钙钛矿太阳能电池
deleteTheoretical Chemistry Accounts
IF1.5
delete2026-04-26
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deleteHu, Weixia; Yang, Jixin; Xu, Li; Zhang, Zhenghao; Zhao, Jie
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Computational insights into the excited-state intramolecular proton transfer (ESIPT) of quercetin within hydrogenated boron nitride nanotubes氢化氮化硼纳米管中槲皮素激发态分子内质子转移（ESIPT）的计算机模拟研究
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IF1.5
delete2026-04-21
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deleteBenameur, Sarra; Brahimi, Meziane
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The relativistic hydrogen-like atom in a finite magnetic field有限磁场中的类氢原子
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IF1.5
delete2026-04-20
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deleteMenges, Benedikt; Huynh, Bang C.; Visscher, Lucas; Pausch, Ansgar
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Quantum modelling of the stokes-induced stark effect in quercetin-TiO2 hybrids for self-polarizing photocatalytic air purification槲皮素-TiO2杂化材料中斯托克斯诱导斯塔克效应的量子建模及其自极化光催化空气净化应用
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IF1.5
delete2026-04-18
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deleteUdoisoh, Moses G.; Harry, Sozo T.; Ogungbemi, Ezekiel Oluwaseyi; Ngah, Biame Clifford; Tosin, Okeshina Solomon
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Foreword to the special collection New approaches and applications to excited state computations: high-level potential energy surfaces and dynamics关于特刊“激发态计算的新方法和应用：高精度势能面和动力学”的序言
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IF1.5
delete2026-04-01
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deleteBlancafort, Lluis; Segarra-Marti, Javier
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Ab initio investigation of IR spectrum of cationic pyridine and protonated pyridine: a vibrational coupled cluster study从头算研究阳离子吡啶和质子化吡啶的IR光谱：一种振动耦合簇研究
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delete2026-04-01
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deleteVaradharajan, Sreeshakthi; Banik, Subrata
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Insight into [3+2] Cycloaddition/Dehydration Reaction of Activated Cyclopropanes Catalyzed by Brønsted Acid: A Theoretical Study基于布朗斯特酸催化的活化环丙烷[3+2]环加成/脱水反应的机理研究：理论计算分析
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delete2026-03-25
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deleteZhang, Yan; Yu, Jia-Xing; Xue, Ying; Wei, Cui; Zhou, Wen-Jun
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Mechanistic insights into the formation of benzyl alcohol and cresol through the oxidation of toluene by cluster CrO3: a theoretical approach簇CrO3氧化甲苯制备苄醇和甲酚形成机理的理论研究
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IF1.5
delete2026-03-20
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deleteNguyen, Huu Tho; Quyen, Nguyen Thi Hoai
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Advancing standard MP2 and RI-MP2 limits on moderate workstations: efficient algorithms for larger molecular systems提升标准MP2和RI-MP2方法在中等工作站上的计算极限：适用于更大分子系统的有效算法
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IF1.5
delete2026-03-17
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deleteShen, Lin; Ni, Zhigang
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Clustering impact on the acidity of perfluorinated carboxylic acids at the air/water interface assessed within semiempirical quantum chemical approach聚集体对空气/水界面全氟羧酸酸性的影响评估：基于半经验量子化学方法
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IF1.5
delete2026-03-13
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deleteKartashynska, Elena S.
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