Computational and Theoretical Chemistry

Methylene blue adsorption by metal-decorated fullerenes: DFT assessments

Publication date: Available online 8 July 2022Source: Computational and Theoretical ChemistryAuthor(s): Lixiu Liu, Aijiang He, Zhentao Yuan

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Mechanistic and kinetic insights into the atmospheric degradation of (CH3)3CF and (CH3)3CCl initiated by Cl atom

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): Xiang-Huan Liu, Yu-Zhuo Yang, Feng-Yang Bai, Mei-Yan Chen, Shuang Ni, Xiu-Mei Pan, Zhen Zhao

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Solvent effects on the original molecular recovery from the solvated solute monomers of cyclic nitramine explosives

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): Yi Hu, Junjie Zhang, Peicheng Luo

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Ab initio diffusion quantum Monte Carlo study of the structural and electronic properties of small Lithium-Chloride LinCl (0,1+) (n = 1–7) clusters

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): Zhen Gao, Xinlu Cheng, Minjia Zhao

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

A DFT study on the tautomerization of vitamin B3 (niacin)

Publication date: Available online 28 June 2022Source: Computational and Theoretical ChemistryAuthor(s): Shinichi Yamabe, Noriko Tsuchida, Shoko Yamazaki

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Geometric, electronic and spectral properties of germanium and Eu-doped germanium clusters

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): Fatemeh Abyar, Fatemeh Bamdadi, Reza Behjatmanesh-Ardakani

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

The energetical, electronic and optical properties of the intermetallic fullerene Fe@C60

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): Vladislav V. Shunaev, Richard Pincak, Olga E. Glukhova

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

A C19Ti Cage vehicle for the drug delivery of purinethol Anticancer: Computational assessments

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): A. El Jery, M.F. Nassar, A. Hassan, M.A. Saadoon, A. Ilhan, H. Roy, K.M. Khedher

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Tuning the photovoltaic parameters of spiro[fluorenexanthene]-diol (SFX-OH)-based crosslinked donor materials for efficient organic solar cells

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): Shehla Gul, Khadijah Mohammedsaleh Katubi, Ijaz Ahmed Bhatti, Javed Iqbal, M.S. Al-Buriahi, Sultan Alomairy

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Efficient NO2 removal induced by transition-metal doped and co-doped graphene: An ab-initio study

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): Erika Camarillo-Salazar, Reyes Garcia-Diaz, Yuliana Avila-Alvarado, J. Guerrero-Sanchez, Gregorio Hernández Cocoletzi, María Teresa Romero de la Cruz

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Methylene blue adsorption by metal-decorated fullerenes: DFT assessments

Computational and Theoretical Chemistry

Mechanistic and kinetic insights into the atmospheric degradation of (CH<sub>3</sub>)<sub>3</sub>CF and (CH<sub>3</sub>)<sub>3</sub>CCl initiated by Cl atom

Computational and Theoretical Chemistry

Solvent effects on the original molecular recovery from the solvated solute monomers of cyclic nitramine explosives

Computational and Theoretical Chemistry

Ab initio diffusion quantum Monte Carlo study of the structural and electronic properties of small Lithium-Chloride Li<sub>n</sub>Cl <sup>(0,1+)</sup> (n = 1–7) clusters

Computational and Theoretical Chemistry

A DFT study on the tautomerization of vitamin B3 (niacin)

Computational and Theoretical Chemistry

Geometric, electronic and spectral properties of germanium and Eu-doped germanium clusters

Computational and Theoretical Chemistry

The energetical, electronic and optical properties of the intermetallic fullerene Fe@C<sub>60</sub>

Computational and Theoretical Chemistry

A C<sub>19</sub>Ti Cage vehicle for the drug delivery of purinethol Anticancer: Computational assessments

Computational and Theoretical Chemistry

Tuning the photovoltaic parameters of spiro[<em>fluorenexanthene</em>]-diol (SFX-OH)-based crosslinked donor materials for efficient organic solar cells

Computational and Theoretical Chemistry

Efficient NO<sub>2</sub> removal induced by transition-metal doped and co-doped graphene: An ab-initio study