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.

Investigation of the palm oil-solubility in naphthenic insulating oil using density functional theory and COSMO-RS
Publication date: Available online 20 February 2021Source: Computational and Theoretical ChemistryAuthor(s): Hanbo Zheng, Chenyao Liu, Shengwei Cai, Tao Yang, Yongji Feng, Xufan Li, Zijian Wang, Enchen Yang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 20, 2021 Category: Chemistry Source Type: research

Electronic structure and spectroscopy of C60 nitroaryl radical adducts
Publication date: Available online 19 February 2021Source: Computational and Theoretical ChemistryAuthor(s): Maryam Manafi Moghadam, Mehdi Zamani (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 20, 2021 Category: Chemistry Source Type: research

Theoretical study of the interplay between double chalcogen-bonding interactions and halogen bonds in ditopic molecular module systems
Publication date: Available online 18 February 2021Source: Computational and Theoretical ChemistryAuthor(s): Han Wu, Yunxiang Lu, Changjun Peng, Zhijian Xu, Honglai Liu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 19, 2021 Category: Chemistry Source Type: research

Mechanistic insight into the catalytic cracking mechanism of α-olefin on H-Y zeolite: A DFT study
Publication date: Available online 18 February 2021Source: Computational and Theoretical ChemistryAuthor(s): Xiuqin Dong, Jie Cheng, Chang Liu, Lingtao Wang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 19, 2021 Category: Chemistry Source Type: research

The influence of local structure and intrinsic crystal-field on the EPR parameters for Nd3+ ions in Bi4Ge3O12 crystal
Publication date: Available online 18 February 2021Source: Computational and Theoretical ChemistryAuthor(s): Rui-Peng Chai, Dan-Hui Hao, Liang Liang, Long Li, Dang-Li Gao, Chun-Ling Zhang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 19, 2021 Category: Chemistry Source Type: research

Bifunctional Activation of Methane by Bioinspired Transition Metal Complexes. A Simple Methane Protease Model
Publication date: Available online 15 February 2021Source: Computational and Theoretical ChemistryAuthor(s): Mary E. Anderson, Michael B. Marks, Thomas R. Cundari (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 16, 2021 Category: Chemistry Source Type: research

Theoretical investigation of X12O12 (X = Be, Mg, and Ca) in sensing CH2N2: A DFT study
Publication date: April 2021Source: Computational and Theoretical Chemistry, Volume 1198Author(s): Mohsen Doust Mohammadi, Hewa Y. Abdullah, Somnath Bhowmick, George Biskos (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 12, 2021 Category: Chemistry Source Type: research

Nonlinear optical response of teetotum boron clusters
Publication date: Available online 11 February 2021Source: Computational and Theoretical ChemistryAuthor(s): Akbar Omidvar (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 11, 2021 Category: Chemistry Source Type: research

Sandwich complexes of Ruthenium, and Osmium with group 13 analogues of N-Heterocyclic carbene ligands: Efficient future complexes to reduce carbon monoxide poisoning
Publication date: Available online 11 February 2021Source: Computational and Theoretical ChemistryAuthor(s): Satter Rohman, Rahul Kar (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 11, 2021 Category: Chemistry Source Type: research

Second-Order Nonlinear Optical Property of Carbon–Boron–Nitride Heterostructure: Vertical Carbon-segment into the BN Nanosheet
Publication date: Available online 6 February 2021Source: Computational and Theoretical ChemistryAuthor(s): Hong-Ru Qu, Feng-Wei Gao, Hong-Liang Xu, Zhong-Min Su (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 7, 2021 Category: Chemistry Source Type: research

Exploration of Ni-doped BN monolayer as a promising gas sensor for air decomposed species in the high-voltage switchgears
Publication date: Available online 2 February 2021Source: Computational and Theoretical ChemistryAuthor(s): Chuansheng Luo, Xiaosheng Huang, Renneng Wu, Baofeng Li, Zhixian Qin, Chunlei Li, Shouxiao Ma (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 3, 2021 Category: Chemistry Source Type: research

Triphenylamine Based Donor-Acceptor-Donor Type Small Molecules for Organic Solar Cells
Publication date: Available online 2 February 2021Source: Computational and Theoretical ChemistryAuthor(s): Sadaf Bibi, Rasheed Ahmad Khera, Afifa Farhat, Javed Iqbal (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 3, 2021 Category: Chemistry Source Type: research

Theoretical insights into the direct radical scavenging activities of 8-hydroxyquinoline: Mechanistic, Thermodynamic and Kinetic studies
Publication date: Available online 2 February 2021Source: Computational and Theoretical ChemistryAuthor(s): Nyiang Kennet Nkungli, Stanley Numbonui Tasheh, Aymard Didier Tamafo Fouegue, Fritzgerald Kogge Bine, Julius Numbonui Ghogomu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 3, 2021 Category: Chemistry Source Type: research

Density functional theory study of the interplay between cation–π and intramolecular hydrogen bonding interactions in complexes involving methyl salicylate with Li+, Na+, K+, Be2+, Mg2+, Ca2+ cations
Publication date: Available online 1 February 2021Source: Computational and Theoretical ChemistryAuthor(s): Mahsa Pirgheibi, Marziyeh Mohammadi, Azadeh Khanmohammadi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 2, 2021 Category: Chemistry Source Type: research

Theoretical investigation of X12O12 (X=Be, Mg, and Ca) in sensing CH2N2: A DFT study
Publication date: Available online 1 February 2021Source: Computational and Theoretical ChemistryAuthor(s): Mohsen Doust Mohammadi, Hewa Y. Abdullah, Somnath Bhowmick, George Biskos (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 2, 2021 Category: Chemistry Source Type: research