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Computational and Theoretical Chemistry
IF
2.8
Papers
771
Citations
7215
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Journal Papers
722
Publication Date
Publication Date
IF
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DFT study of the structural, electronic, and optical properties of SiAs, SiGe, and SiSn quantum dots with potential implications for nanoelectronic and sensing applications
Computational and Theoretical Chemistry
IF
2.8
2026-05-23
0
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Tien, Tran Minh; Dau, Thu
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AlB4 monolayer: A promising high-capacity anode material for magnesium-ion batteries
Computational and Theoretical Chemistry
IF
2.8
2026-05-23
0
PRE
AI
Li, Shuyan
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Mapping the binding site of salbutamol using potential energy surfaces: revisiting the three-point interaction model
Computational and Theoretical Chemistry
IF
2.8
2026-05-23
0
PRE
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Tosso, Rodrigo D.; Menendez, Cintia; Parravicini, Oscar; Garibotto, Francisco M.; Enriz, Ricardo D.
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Weiner's theory for exactly solvable Schrödinger equation with symmetric double well potential
Computational and Theoretical Chemistry
IF
2.8
2026-05-23
0
PRE
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Sitnitsky, A. E.
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Electric field modulation of reactivity of the nitrogen mustard anticancer drug melphalan: A DFT study on aziridinium ion formation
Computational and Theoretical Chemistry
IF
2.8
2026-05-23
0
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Choudhury, Kripangkar; Kashyap, Angarag; Mazumdar, Pradyumna; Choudhury, Diganta
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Electrostatic and geometric control of hydride transfer stereoselectivity in bridged pterins: A computational study
Computational and Theoretical Chemistry
IF
2.8
2026-05-23
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Oporto-Duhart, Cesar; Villegas-Escobar, Nery; Castillo-Orellana, Carlos; Vohringer-Martinez, Esteban; Saez, David Adrian
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THP as a mixed-type organic inhibitor for E24 carbon steel: electrochemical behavior, adsorption mechanism, and theoretical modeling
Computational and Theoretical Chemistry
IF
2.8
2026-05-23
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Ouassou, Nazih; Elmrayej, H.; Asoufar, Nazih; Tanghourte, Mohamed; El Mesky, Mohammed; Jabha, Mohamed; Chalkha, Mohammed; Znini, Mohamed; Haldhar, Rajesh; Kim, Seong-Cheol; Taleb, M.; Mabrouk, El Houssine
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Mono coordinated metal complexes, [M(AriPr8)] (M = first row-transition metal, Sc-Ni; AriPr8 = C6H2-2,6-(C6H2-2,4,6-iPr3)2-3,5-iPr2): structure, bonding, and magnetic properties
Computational and Theoretical Chemistry
IF
2.8
2026-05-09
0
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Kalyan Reddy Garaka; Nirmal Dutta; Shanti Gopal Patra
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Solid-state adsorption of citric acid on calcium carbonate: DFT insights
Computational and Theoretical Chemistry
IF
2.8
2026-05-08
0
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Safia Izzaouihda; Ahmed E.L. Hammoumi; Yousra Boubnane; Youssef Bou-Ouzoukni; Saloua Sebbahi; Hassna Abou El Makarim
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Don’t be a square: Approximate treatment of electron correlation via a single, rectangular, determinant
Computational and Theoretical Chemistry
IF
2.8
2026-05-08
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Marco Martínez González; Daniel Fernando Calero-Osorio; Jessica Ortlieb; Paul W. Ayers
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Chain length effect of accelerators in TSV/TGV microvia copper filling: A combined DFT and MD simulation study
Computational and Theoretical Chemistry
IF
2.8
2026-05-08
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Decheng Li; Xiaodong Li; Jianyu Liu; Yi Wang; Qian Wang; Yilei Yue; Song Lin; Linan Xu; Shirong Wang
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DFT-based insight into the structural, optoelectronic, and elastic properties of an (HCNO)12 elastin fragment
Computational and Theoretical Chemistry
IF
2.8
2026-05-08
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Ivana M.G.A. Cavalcanti; Carlos H.P. Silva; Marcelo F.S. Santos; Érico R.P. Novais; Anderson C. Marçal; Marcos V.S. Rezende; Andréa L.F. Novais; Divanizia N. Souza
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Dual-functional BODIPY–coumarin photosensitizers for DSSCs and photocatalytic H2 evolution: A DFT/TD-DFT study of halogenation and anchoring-group engineering
Computational and Theoretical Chemistry
IF
2.8
2026-05-06
0
PRE
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Muhammad Arvito Ramadhan; Okta Suryani; Lala Adetia Marlina; Aulia Sukma Hutama; Suci Zulaikha Hildayani; Trisna Kumala Sari; Riga Riga; Hanif Sabawi Ma'ruf
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Atmospheric chemistry of sulfocompounds: The effect on the nucleation with nitric acid
Computational and Theoretical Chemistry
IF
2.8
2026-05-06
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Guo-Ce An
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Selective recognition of alkali metal ions by Azocalix[4]arene-based quinone receptors: A DFT study
Computational and Theoretical Chemistry
IF
2.8
2026-05-06
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Arzoo Rai; Prakash C.Jha
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Mutations remodel interaction networks in mixed Aβ(14–23) oligomers: a molecular dynamics study
Computational and Theoretical Chemistry
IF
2.8
2026-05-04
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Husnul Fuad Zein
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Quantum engineering of transition metal-doped and vacancy-defective GaS monolayers for NO₂ sensing and removal: a DFT-D study
Computational and Theoretical Chemistry
IF
2.8
2026-05-04
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Majid Poormohamadi; Hossein Roohi
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A complete DFT search integrating the Hubbard U parameter, the TB-mBJ potential, and spin-orbit coupling with regard to the properties of the Ba2FeUO6 compound.
Computational and Theoretical Chemistry
IF
2.8
2026-05-02
0
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AI
Meriem Fodil; Souad Bousalem; Oussama Baraka; Amina Touia
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Prediction of magnetic crystals assembled by unique prismatic Fe@In8 clusters
Computational and Theoretical Chemistry
IF
2.8
2026-05-02
0
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Lin Zhang; Xin Liu; Hongshan Chen
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Keggin-type vanadium-substituted phosphomolybdates for electrocatalytic CO2 reduction: Key mechanistic details
Computational and Theoretical Chemistry
IF
2.8
2026-05-01
0
PRE
AI
Wei, Sihan; Wu, Shuang; Yan, Likai
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