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.Influence of Thermo-Diffusion and Dissipation Thermo on the Characteristics of Optimized Mixed Convective Radiative Laminar Flow with Chemical Reaction
Publication date: Available online 1 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Yun-Xiang Li, M. Ijaz Khan, Sohail A. Khan, M. Waqas (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 2, 2021 Category: Chemistry Source Type: research
End-capped Engineering of Bipolar Diketopyrrolopyrrole Based Small Electron Acceptor Molecules for High Performance Organic Solar Cells
Publication date: Available online 30 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Maria Akram, Sabir Ali Siddique, Javed Iqbal, Riaz Hussain, Muhammad Yasir Mehboob, Muhammad Bilal Ahmed Siddique, Sabiha Naveed, Babar Ali, Ayesha Hanif, Muhammad Sajid, Sana Shoukat (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 1, 2021 Category: Chemistry Source Type: research
The application of graphyne and its boron nitride analogue in Li-ion batteries
Publication date: Available online 29 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Reza Ghiasi, Mina Ahramineja, Bita Mohtat (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 30, 2021 Category: Chemistry Source Type: research
Adsorption behavior of cisplatin anticancer drug on the pristine, Al- and Ga-doped BN nanosheets: A comparative DFT study
Publication date: Available online 29 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Afiya Akter Piya, Siraj Ud Daula Shamim, Md. Nasir Uddin, K.N. Munny, Ariful Alam, Md. Kamal Hossain, Farid Ahmed (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 30, 2021 Category: Chemistry Source Type: research
Designing of benzodithiophene acridine based Donor materials with favorable photovoltaic parameters for efficient organic solar cell
Publication date: Available online 26 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Qurat ul Ain, Rao Aqil Shehzad, Umer Yaqoob, Arooba Sharif, Zubia Sajid, Sidra Rafiq, Saleem Iqbal, Muhammad Khalid, Javed Iqbal (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 27, 2021 Category: Chemistry Source Type: research
Theoretical investigation of chemical functionalization BxCyNz (x=z=1, y=2) nanotube with pralines amino acid
Publication date: Available online 26 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Xiaoqing Xu, Weiqi Wang, Jia Luo, Ali Mohamadi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 27, 2021 Category: Chemistry Source Type: research
Catalytic properties of nano-brass clusters: A density functional theory study
Publication date: Available online 25 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Qiman Liu, Yunhu Hu, Longjiu Cheng (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 26, 2021 Category: Chemistry Source Type: research
Accurate Binding Energies of Ammonia Clusters and Benchmarking of Hybrid DFT Functionals
Publication date: Available online 25 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Alhadji Malloum, Jeanet Conradie (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 26, 2021 Category: Chemistry Source Type: research
Computational Studies of cis– and trans–Isomer Preferences of Low-Spin d6 [M(DABF)2A2]+ and [M(CO)4A2]+ Complexes (M = Co, Rh, Ir; A = Anionic Ligand): Spectator Ligand π-Backbonding and DFT Exchange
Publication date: Available online 24 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Samantha M. Bacchi, Cara M. Waters, Oreoluwa A. Agunoye Jones, Greg Becker, Alexander P. Bryan, Tyler D. Easter, Mykayla G. Evans, Jessica M. Farace, Kristopher D. Johnson, Julian M. Kasse, Zane R. LaCasse, Nancy M. Aguillon Perea, Abraham J. LaMontagne, Ryan M. Miller, Kenneth W. Mundorf, Fotis G. Pappas, Konstantinos G. Pappas, Victoria L. Pho, Christopher T. Potocki, Megan A. Polz (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 26, 2021 Category: Chemistry Source Type: research
On the structure of the lowest spin states of Li13+. Hybrid DFT vs. Benchmark CASSCF-CASPT2 studies
Publication date: Available online 24 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Emiliano Isaías Alanís-Manzano, Alejandro Ramírez-Solís (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 24, 2021 Category: Chemistry Source Type: research
Editorial Board
Publication date: April 2021Source: Computational and Theoretical Chemistry, Volume 1198Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 24, 2021 Category: Chemistry Source Type: research
Theoretical Study of Hydrogen Abstraction from Quadricyclane by Small Radicals
Publication date: Available online 22 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Kong Wen-Hui, Li Yi-Wei, Wang Jing-Bo, Li Xiang-Yuan (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 24, 2021 Category: Chemistry Source Type: research
Structural stability and thermoelectric properties of new discovered half-Heusler KLaX (X=C, Si, Ge, and Sn) compounds
Publication date: Available online 22 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Youcef Cherchab, Rafael González-Hernández (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 24, 2021 Category: Chemistry Source Type: research
H2O decomposition on Ir (1 1 1) surface with high-reactivity at room temperature: A first-principles study
Publication date: May 2021Source: Computational and Theoretical Chemistry, Volume 1199Author(s): Lu Gao, Pinghui Feng, Longchao Zhang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 21, 2021 Category: Chemistry Source Type: research
Performance Improvement of p-type Dye Sensitized Solar Cells by Blending of Dissimilar Dyes
Publication date: Available online 18 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Sumantra Bhattacharya, Saied Md Pratik (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 20, 2021 Category: Chemistry Source Type: research
