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Theoretical Chemistry Accounts cover

Theoretical Chemistry Accounts

IF1.5
Papers96
Citations7140
Journal Papers 96
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Editor's desk: updates and highlights from theoretical chemistry accounts
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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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deleteAlcorta, Arturo; Ferrer, Maxime; Alkorta, Ibon; Elguero, Jose
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Mechanistic insights into furan-based Diels-Alder cycloadditions: an ELF, BET, NCI, AIM, and MEDT study
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deleteMohammad-Salim, Haydar
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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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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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deleteJin, Xinghui; Ji, Xiaoyue; Song, Limin; Zhou, Jianhua
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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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deleteBenameur, Sarra; Brahimi, Meziane
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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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deleteBlancafort, Lluis; Segarra-Marti, Javier
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The relativistic hydrogen-like atom in a finite magnetic field
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deleteMenges, Benedikt; Huynh, Bang C.; Visscher, Lucas; Pausch, Ansgar
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Peripheral donor engineering of indolo[3,2-b]indole-based hole transporting materials for highly efficient perovskite solar cells
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deleteHu, Weixia; Yang, Jixin; Xu, Li; Zhang, Zhenghao; Zhao, Jie
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Quantum modelling of the stokes-induced stark effect in quercetin-TiO2 hybrids for self-polarizing photocatalytic air purification
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deleteUdoisoh, Moses G.; Harry, Sozo T.; Ogungbemi, Ezekiel Oluwaseyi; Ngah, Biame Clifford; Tosin, Okeshina Solomon
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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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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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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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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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DFT study of the size effect on the adsorption configuration of 5-chlorouracil on BnNn (n=12, 16, 20, 24) nanocages
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deleteCheng, Liangyue; Cherednichenko, A. G.
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Catalytically active metallic monolayers on (101) and (001) facets of anatase
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delete2026-03-12
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deleteRybakov, A. A.; Vercauteren, D. P.; Larin, A. V.
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Numerical assessment of time-dependent Kohn-Sham orbitals' behavior under classical nuclear motion
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delete2026-03-09
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deleteUratani, Hiroki; Sato, Hirofumi
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DFT-based analysis of BPA/PVDF interactions: physisorption evidenced in gas and aqueous phases
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deleteBouhara, Safia; Belkada, Rachid; Ben Sadok, Raouia; Timon, Vicente; Hammoutene, Dalila
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Theoretical evaluation of antioxidant mechanisms for ester derivatives of tyrosol/hydroxytyrosol and phenolic acids: identifying candidates with enhanced antioxidant activity
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delete2026-03-03
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deleteLu, Jun; Liu, Bai-Ze; Lu, Qing-Hua; Li, Xiao-Jun; Wang, Guo-Ze
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