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.

DFT study of Ni-doped graphene nanosheet as a drug carrier for multiple sclerosis drugs
Publication date: Available online 8 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Najme Dastani, Ali Arab, Heidar Raissi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 10, 2020 Category: Chemistry Source Type: research

Structures, Energetics, and Kinetics of H-atom Abstraction from Methyl Propionate by Molecular Oxygen: Ab Initio and DFT Investigations
Publication date: Available online 8 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Mohamed A. M. Mahmoud, Abolfazl Shiroudi, Mohamed A. Abdel-Rahman, Mohamed F. Shibl, Safwat Abdel-Azeim, Ahmed M. El-Nahas (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 10, 2020 Category: Chemistry Source Type: research

Study on Structural, Mechanical, Electronic Properties and Debye temperature of four NbN structures
Publication date: Available online 8 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Ruike Yang, Zhiqiang Zhao, Fuping Wu, Qun Wei, Minhua Xue (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 10, 2020 Category: Chemistry Source Type: research

Theoretical study of the hydrogen abstraction reactions from substituted phenolic species
Publication date: Available online 9 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Quan-De Wang, Mao-Mao Sun, Jinhu Liang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 10, 2020 Category: Chemistry Source Type: research

A theoretical study of the potential energy surface for the isomerization reaction of fluoranthene to aceanthrylene: Implications for combustion chemistry
Publication date: Available online 9 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Thanh-Binh Nguyen, Dorra Khiri, Sonia Taamalli, Laurent Gasnot, Florent Louis, Abderrahman El Bakali, Duy Quang Dao (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 10, 2020 Category: Chemistry Source Type: research

Theoretical understanding for anchoring effect of MOFs for lithium-sulfur batteries
Publication date: Available online 8 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Cheng Li, Xiaofei Zhang, Qi Zhang, Yuhong Xiao, Yiyi Fu, Hark Hoe Tan, Jiaqin Liu, Yucheng Wu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 8, 2020 Category: Chemistry Source Type: research

A new CBD-CC-E spectral similarity scale for optimizing computer-simulated UV-Vis spectra
Publication date: Available online 8 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Luis O. de Araujo, Alfredo L. Neto, Lucas Scalon, Paula C. Rodrigues, João B. Floriano, C. Moyses Araujo, Cleber F. N. Marchiori, Rafael C. Barreto (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 8, 2020 Category: Chemistry Source Type: research

Out with the old, in with the new
Publication date: January 2021Source: Computational and Theoretical Chemistry, Volume 1195Author(s): Ajit J. Thakkar (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 7, 2020 Category: Chemistry Source Type: research

Collision-Induced Dissociation of Protonated Fentanyl: a DFT Study
Publication date: Available online 3 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Justin Kai-Chi Lau, Vladimir Romanov, Stefan Lukow, Alan C. Hopkinson, Udo H. Verkerk (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 3, 2020 Category: Chemistry Source Type: research

Editorial: Out with the old, in with the new
Publication date: Available online 3 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Ajit J. Thakkar (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 3, 2020 Category: Chemistry Source Type: research

Effect of noble metal atoms on adsorption and electronic properties of graphene toward toxic gas
Publication date: Available online 3 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Yongfeng Qu, Jijun Ding, Haixia Chen, Jianhong Peng (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 3, 2020 Category: Chemistry Source Type: research

Tuning the activity of nitrogen mustards with heterocyclic substituents at nitrogen: A DFT study
Publication date: Available online 30 November 2020Source: Computational and Theoretical ChemistryAuthor(s): Pradyumna Mazumdar, Diganta Choudhury (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 1, 2020 Category: Chemistry Source Type: research

Theoretical design and exploration of low-valent uranium metallocenes via manipulating cyclopentadienyl substituent
Publication date: Available online 30 November 2020Source: Computational and Theoretical ChemistryAuthor(s): Dong-Mei Su, Hong-Xue Cai, Xiu-Jun Zheng, Shuai Niu, Qing-Jiang Pan (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 1, 2020 Category: Chemistry Source Type: research

Hydrogen bonding effects on acidity enhancement of barbiturates and their metabolites in gas and solution phase, a DFT Study
Publication date: Available online 30 November 2020Source: Computational and Theoretical ChemistryAuthor(s): Maryam Daneshfar, Alireza Fattahi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 1, 2020 Category: Chemistry Source Type: research

Investigation the role of single vacancy defected on the performance of born carbide nanotube as an aspirin drug sensor
Publication date: Available online 28 November 2020Source: Computational and Theoretical ChemistryAuthor(s): Run Yang, Liyan Zhang, Zili Ma, Fangli Zhou, Liang Wu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 28, 2020 Category: Chemistry Source Type: research