Computational and Theoretical Chemistry 
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This is an RSS file. You can use it to subscribe to this data in your favourite RSS reader or to display this data on your own website or blog.Chemosensing nature of black phosphorene nanotube towards C14H9Cl5 and C10H5Cl7 molecules – a first-principles insight
Publication date: Available online 28 November 2020Source: Computational and Theoretical ChemistryAuthor(s): J. Princy Maria, V. Nagarajan, R. Chandiramouli (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 28, 2020 Category: Chemistry Source Type: research
The nature of the Sulfur-Metallic bonds (Metal = Ni, Pd and Pt) in doped gold nanoclusters: A density functional approach
Publication date: January 2021Source: Computational and Theoretical Chemistry, Volume 1195Author(s): Ge Chen (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 26, 2020 Category: Chemistry Source Type: research
Probing the halogen bond donation ability of multivalent At-center in AtXn (X = Cl, Br, I; n = 1, 3, 5)⋯H2O/H2S complexes
Publication date: January 2021Source: Computational and Theoretical Chemistry, Volume 1195Author(s): Qingyuan Yang, Yuan Liu, Zan Zhang, Fengxiang Zhou, Zhaoxu Wang, Baishu Zheng, Tian Lu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 24, 2020 Category: Chemistry Source Type: research
Structural and electronic properties of PtnSi12 (n = 1–4) clusters: Quantum chemical calculations
Publication date: January 2021Source: Computational and Theoretical Chemistry, Volume 1195Author(s): Sheng-Jie Lu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 23, 2020 Category: Chemistry Source Type: research
Editorial Board
Publication date: 15 January 2021Source: Computational and Theoretical Chemistry, Volume 1194Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 21, 2020 Category: Chemistry Source Type: research
Editorial Board
Publication date: 1 January 2021Source: Computational and Theoretical Chemistry, Volume 1193Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 20, 2020 Category: Chemistry Source Type: research
Accurate MRCI study of the low-lying electronic states of the AlS molecule
Publication date: Available online 16 November 2020Source: Computational and Theoretical ChemistryAuthor(s): Zunlue Zhu, Min Wu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 17, 2020 Category: Chemistry Source Type: research
Evaluation of structural properties and antioxidant capacity of Proxison: A DFT investigation
Publication date: Available online 16 November 2020Source: Computational and Theoretical ChemistryAuthor(s): Morteza Rouhani (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 17, 2020 Category: Chemistry Source Type: research
The 1,3-dipolar cycloaddition of adamantine-derived nitrones with maleimides: A computational study
Publication date: Available online 16 November 2020Source: Computational and Theoretical ChemistryAuthor(s): Abdul Rashid Umar, Richard Tia, Evans Adei (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 17, 2020 Category: Chemistry Source Type: research
Evaluation of structural, spectroscopic, bonding and electronic properties of some organotin(IV)-phosphoric triamide complexes by using help of DFT, QTAIM and Hirshfeld surface investigations
Publication date: Available online 16 November 2020Source: Computational and Theoretical ChemistryAuthor(s): Raheleh Fallah baneh kohal, Atekeh Tarahhomi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 17, 2020 Category: Chemistry Source Type: research
Probing the halogen bond donation ability of multivalent At-center in AtXn (X=Cl, Br, I; n=1, 3, 5)∙∙∙H2O/H2S complexes
Publication date: Available online 13 November 2020Source: Computational and Theoretical ChemistryAuthor(s): Qingyuan Yang, Yuan Liu, Zan Zhang, Fengxiang Zhou, Zhaoxu Wang, Baishu Zheng, Tian Lu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 14, 2020 Category: Chemistry Source Type: research
Structural and electronic properties of PtnSi12 (n = 1–4) clusters: quantum chemical calculations
Publication date: Available online 13 November 2020Source: Computational and Theoretical ChemistryAuthor(s): Sheng-Jie Lu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 14, 2020 Category: Chemistry Source Type: research
Adsorption and sensing performance of CO, NO and O2 gas on Janus structure WSTe monolayer
Publication date: Available online 12 November 2020Source: Computational and Theoretical ChemistryAuthor(s): Hongrui Dou, Bowen Yang, Xinfang Hu, Chunxiao Huo, Xiaofeng Wang, Changmin Shi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 14, 2020 Category: Chemistry Source Type: research
Improving the gas sensing performance of MoS2 nanosheets through silver adsorption: A theoretical study
Publication date: Available online 12 November 2020Source: Computational and Theoretical ChemistryAuthor(s): Yuping Lv, Yaojie Wang, Haiming Zhang, Xiaohui Lu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 14, 2020 Category: Chemistry Source Type: research
Square-octagon arsenene nanosheet as chemical nanosensor for M-xylene and toluene - A DFT outlook
Publication date: Available online 12 November 2020Source: Computational and Theoretical ChemistryAuthor(s): M.S. Jyothi, V. Nagarajan, R. Chandiramouli (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 14, 2020 Category: Chemistry Source Type: research
