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Theoretical Chemistry Accounts cover

Theoretical Chemistry Accounts

IF1.5
Papers101
Citations7140
Journal Papers 101
Publication Date
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Mechanistic insights into furan-based Diels-Alder cycloadditions: an ELF, BET, NCI, AIM, and MEDT study
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delete2026-05-16
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deleteMohammad-Salim, Haydar
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Editor's desk: updates and highlights from theoretical chemistry accounts
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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
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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
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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
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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
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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 prediction
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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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Adsorption of diclofenac on nanosheet graphene and type-graphene boron nitride: a DFT-ONIOM calculations
deleteTheoretical Chemistry Accounts
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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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On the importance of explicit description of inductive effect among the other effects in drug-like molecules
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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 applications
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delete2026-05-01
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deleteShoaib, Malik Muhammad; Iftikhar, Fatima; Ayub, Khurshid; Mahmood, Tariq; Niaz, Basit
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Peripheral donor engineering of indolo[3,2-b]indole-based hole transporting materials for highly efficient perovskite solar cells
deleteTheoretical Chemistry Accounts
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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
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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
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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
deleteTheoretical Chemistry Accounts
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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
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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
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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
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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
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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
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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
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delete2026-03-13
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deleteKartashynska, Elena S.
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