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.Li@B40 and Na@B40 fullerenes serving as efficient carriers for anticancer nedaplatin drug: A quantum chemical study
Publication date: Available online 17 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Ehsan Shakerzadeh (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 19, 2021 Category: Chemistry Source Type: research
Long-term behavior of vacancy defects in Pu-Ga alloy: effects of temperature and Ga concentration
Publication date: Available online 15 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Lei Xu, Li-Fang Wang, Xin Chen, Xingyu Gao, Hong-Hui Shang, Hai-Feng Liu, Hai-Feng Song (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 16, 2021 Category: Chemistry Source Type: research
Rigorous factorization method of the vibrational and rotational contributions to the ro-vibrational partition function
Publication date: Available online 15 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Mikhail L. Strekalov (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 16, 2021 Category: Chemistry Source Type: research
Quantum mechanical simulation of Molnupiravir drug interaction with Si-doped C60 fullerene
Publication date: Available online 15 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Cemal Parlak, Özgür Alver, Özge Bağlayan (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 16, 2021 Category: Chemistry Source Type: research
Stability, electronic structure, and magnetic moment of vanadium phthalocyanine grafted to the Au(1 1 1) surface
Publication date: August 2021Source: Computational and Theoretical Chemistry, Volume 1202Author(s): Manel Mabrouk, Jacek A. Majewski (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 16, 2021 Category: Chemistry Source Type: research
In silico drug designing for the identification of promising antagonist hit molecules against bradykinin receptor
Publication date: Available online 11 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Manikandan Selvaraj, Lakshmanan Loganathan, Praveen kumar Thirumalaisamy, Beena Briget Kuriakose, Eva Lobelle Sampayan, Karthikeyan Muthusamy (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 13, 2021 Category: Chemistry Source Type: research
Synergistic Effects of Fluorine, Chlorine and Bromine-substituted End-capped Acceptor Materials for Highly Efficient Organic Solar Cells
Publication date: Available online 11 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Malik Muhammad Asif Iqbal, Muhammad Yasir Mehboob, Riaz Hussain, Muhammad Adnan, Zobia Irshad (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 13, 2021 Category: Chemistry Source Type: research
A DFT Mechanistic study of two possible Hydrolytic Evolution pathways of Thiamethoxam; Implications in Food and Environmental Safety
Publication date: Available online 11 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Peter N. Nelson (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 11, 2021 Category: Chemistry Source Type: research
Feasibility of using the anode functionalized with Calix[4]pyridine in lithium and sodium atom/ion batteries: DFT study
Publication date: Available online 11 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Akram Azadi, Hamid Reza Shamlouei (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 11, 2021 Category: Chemistry Source Type: research
Non-uniform heat source/sink applications for the radiative flow of Brinkman micropolar nanofluid with microorganisms
Publication date: Available online 10 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Kamel Al-Khaled, M. Ijaz Khan, Sami Ullah Khan, M.Y. Malik, Sumaira Qayyum (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 10, 2021 Category: Chemistry Source Type: research
Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction
Publication date: Available online 10 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Yanyun Zhao, Xueli Cheng, Nie Kun, Yinfeng Han, Jikun Li (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 10, 2021 Category: Chemistry Source Type: research
Polyyne-metal complexes for use in molecular wire applications: a dft insight
Publication date: Available online 10 June 2021Source: Computational and Theoretical ChemistryAuthor(s): AbhayRam Balakrishnan, R. Shankar, S. Vijayakumar (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 10, 2021 Category: Chemistry Source Type: research
Ab initio and kinetics study of the thermal unimolecular decomposition of 2-furfuryl alcohol
Publication date: Available online 9 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Lili Xing, Liuchao Lian, Jintao Cui, Jinglan Wang, Zhanjun Cheng, Xin Wang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 9, 2021 Category: Chemistry Source Type: research
Algorithm to obtain the species distribution diagrams and solubility curves for depositing ZnS, ZnO, and Zn(OH)2 films in aqueous solution
Publication date: Available online 8 June 2021Source: Computational and Theoretical ChemistryAuthor(s): A.I. Trejo-Ramos, P.E. Martín-Várguez, I.J. González, A.I. Oliva (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 8, 2021 Category: Chemistry Source Type: research
Accurate Estimation of Singlet-Triplet Gap of Strongly Correlated Systems by CCSD(T) Method using Improved Orbitals
Publication date: Available online 8 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Subhasish Mallick, Philips Kumar Rai, Pradeep Kumar (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 8, 2021 Category: Chemistry Source Type: research
