Computational and Theoretical Chemistry 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.

Estimation of octanol-water partition coefficients of PCBs based on the solvation free energy
Publication date: Available online 5 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Wanran Li, Guobin Song, Jing Zhang, Jianwei Song, Haonan Wang, Yawei Shi, Guanghui Ding (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 6, 2021 Category: Chemistry Source Type: research

Insights into interactions of cellulose acetate and metal ions (Zn2+, Cu2+, and Ag+) in aqueous media using DFT study
Publication date: Available online 5 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Hajar Atmani, Sofia Zazouli, Fatima Ezzahra Bakkardouch, Latifa Laallam, Ahmed Jouaiti (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 6, 2021 Category: Chemistry Source Type: research

DFT Study of Chemical Reactivity Parameters of Lithium Polysulfide Molecules Li2Sn(1≤n≤8) in Gas and Solvent phase
Publication date: Available online 5 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Meera Cheviri, Senthilkumar Lakshmipathi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 6, 2021 Category: Chemistry Source Type: research

Editorial Board
Publication date: July 2021Source: Computational and Theoretical Chemistry, Volume 1201Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 6, 2021 Category: Chemistry Source Type: research

Efficient triphenyleamine-based organic sensitizers for dye sensitized solar cells: Density functional theory study
Publication date: August 2021Source: Computational and Theoretical Chemistry, Volume 1202Author(s): Ihssène Ouared, Mâammar Rekis (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 4, 2021 Category: Chemistry Source Type: research

Electronic and spectroscopic properties of A-series nerve agents
Publication date: Available online 1 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Leandro A. Vieira, Joyce S.F.D. Almeida, Tanos C.C. França, Itamar Borges Jr (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 2, 2021 Category: Chemistry Source Type: research

Transition properties of the X1Σ+, I1Σ−, A1Π, D1Δ, B1Σ+, and a3Π states of carbon monoxide
Publication date: August 2021Source: Computational and Theoretical Chemistry, Volume 1202Author(s): Meng Zhang, Deheng Shi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 2, 2021 Category: Chemistry Source Type: research

Computational study of chemical reaction and activation energy on the flow of Fe3O4-Go/water over a moving thin needle: Theoretical aspects
Publication date: Available online 31 May 2021Source: Computational and Theoretical ChemistryAuthor(s): J.K. Madhukesh, G.K. Ramesh, R.S. Varun Kumar, B.C. Prasannakumara, M. Kbiri Alaoui (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 1, 2021 Category: Chemistry Source Type: research

Stability, electronic structure, and magnetic moment of Vanadium phthalocyanine grafted to the Au(111) surface
Publication date: Available online 1 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Manel Mabrouk, Jacek A. Majewski (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 1, 2021 Category: Chemistry Source Type: research

Omega, Theta, PI, Sadhana polynomials, and subsequent indices of convex benzenoid system
Publication date: Available online 1 June 2021Source: Computational and Theoretical ChemistryAuthor(s): V. Gayathri, R. Muthucumaraswamy, S. Prabhu, M.R. Farahani (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 1, 2021 Category: Chemistry Source Type: research

First-principles calculations to investigate structural and elastic properties of Y2C3 under external pressure
Publication date: Available online 1 June 2021Source: Computational and Theoretical ChemistryAuthor(s): M.S. Alam, M. Atikur Rahman, M.S. Ali, M. Aftabuzzaman (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 1, 2021 Category: Chemistry Source Type: research

Tris-isopropyl-sily-ethynyl anthracene based small molecules for organic solar cells with efficient photovoltaic parameters
Publication date: August 2021Source: Computational and Theoretical Chemistry, Volume 1202Author(s): Kiran Qamar Kayani, Umer Yaqoob, Sobia Jabeen, Saleem Iqbal, Muhammad Yaseen, Muhammad Khalid, Muhammed Salim Akhter, Javed Iqbal (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 1, 2021 Category: Chemistry Source Type: research

Reduction of sulfur dioxide using superalkalis: a theoretical perspective
Publication date: Available online 29 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Subhendu Sarkar, Tanay Debnath, Abhijit K. Das (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 29, 2021 Category: Chemistry Source Type: research

Symmetrized Systematic Molecular Fragmentation Model and its Application for Molecular Properties
Publication date: Available online 28 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Emran Masoumifeshani, Tatiana Korona (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 28, 2021 Category: Chemistry Source Type: research

Efficient Triphenyleamine –Based Organic Sensitizers For Dye Sensitized Solar Cells: Density Functional Theory Study
Publication date: Available online 28 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Ihssène Ouared, Mâammar Rekis (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 28, 2021 Category: Chemistry Source Type: research