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.

The Nature of the Sulfur-Metallic Bonds (Metal = Ni, Pd and Pt) in Doped Gold Nanoclusters: A Density Functional Approach
Publication date: Available online 5 November 2020Source: Computational and Theoretical ChemistryAuthor(s): Ge Chen (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 6, 2020 Category: Chemistry Source Type: research

Adsorption of NH3 and NO2 molecules on the carbon doped C3N monolayer: A first principles study
Publication date: Available online 1 November 2020Source: Computational and Theoretical ChemistryAuthor(s): Yuping Lv, Yaojie Wang, Haiming Zhang, Chunfeng Dai (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 3, 2020 Category: Chemistry Source Type: research

Inducing Proton Tunnelling to Increase the Reactivity of Boronic Acids towards Diols: A Quantum Biology Study
Publication date: Available online 1 November 2020Source: Computational and Theoretical ChemistryAuthor(s): Hadieh Monajemi, Sharifuddin M. Zain, Toshimasa Ishida, Wan Ahmad Tajuddin Wan Abdullah (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 3, 2020 Category: Chemistry Source Type: research

Fe-doped C3N monolayer as a promising SAC for CO oxidation with low temperature and high reactivity
Publication date: Available online 1 November 2020Source: Computational and Theoretical ChemistryAuthor(s): Xiajin Rao, Quanlong Si, Ting Shi, Xingbo Han, Shouxiao Ma (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 3, 2020 Category: Chemistry Source Type: research

Theoretical rationale for the role of the strong halogen bond in the design and synthesis of organic semiconductor materials
Publication date: Available online 1 November 2020Source: Computational and Theoretical ChemistryAuthor(s): Yu Zhang, Weizhou Wang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 3, 2020 Category: Chemistry Source Type: research

Zinc oxide nanosheet as a promising route for carrier 5-Fluorouracil anticancer drug in the presence metal impurities: Insights from DFT calculations
Publication date: Available online 31 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Mohammed H. Mohammed, Falah H. Hanoon (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 31, 2020 Category: Chemistry Source Type: research

Editorial Board
Publication date: 15 December 2020Source: Computational and Theoretical Chemistry, Volume 1192Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 31, 2020 Category: Chemistry Source Type: research

γ-Cyclodextrin as a Capping Agent for Gold Nanoparticles
Publication date: Available online 27 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Maria V. Slavgorodska, Yuliia O. Gurova, Alexander Kyrychenko (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 28, 2020 Category: Chemistry Source Type: research

Computational Studies of Selective N-Methylation in Nicotinamide: Epigenetic Reprogramming in Cancer
Publication date: Available online 22 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Masthan Thamim, Krishnan Thirumoorthy (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 23, 2020 Category: Chemistry Source Type: research

Pseudospectral solutions of the Fokker-Planck equation for Pearson diffusion that yields a Kappa distribution; the associated SUSY Schrödinger equation
Publication date: Available online 22 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Hrishikesh Patel, Bernie D. Shizgal (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 22, 2020 Category: Chemistry Source Type: research

Theoretical kinetic analysis and molecular dynamic simulations for exploring the dissociation pathways of CF3OH
Publication date: Available online 20 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Nitin R. Gulvi, Parimal J. Maliekal, Mitesh G. Mapari, Purav M. Badani (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 21, 2020 Category: Chemistry Source Type: research

Theoretical study of the adsorption of gas molecules on Mg-embedded boron carbide (C3B) nanosheets: Implications for gas sensors
Publication date: Available online 20 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Kangping Zhao, Yannan Zhang, Yuting Ma, Guoli Li, Chun-Ming Yu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 21, 2020 Category: Chemistry Source Type: research

Ab initio investigation of the ground and lowest excited states of the YAl molecule
Publication date: Available online 21 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Tarek Harb, Saleh Abdul-Al (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 21, 2020 Category: Chemistry Source Type: research

Acidity enhancement of sulfonic acid derivatives by hydrogen bond networks
Publication date: Available online 20 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Younes Valadbeigi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 20, 2020 Category: Chemistry Source Type: research

The Role of Carboxylic Acid Impurity in the Mechanism of the Formation of Aldimines in Aprotic Solvents
Publication date: Available online 15 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Virginia C. Rufino, Josefredo R. Pliego (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 15, 2020 Category: Chemistry Source Type: research