Computational and Theoretical Chemistry

Theoretical study on the degradation mechanism of propranolol in aqueous solution initiated by hydroxyl and sulfate radicals

Publication date: Available online 27 October 2022Source: Computational and Theoretical ChemistryAuthor(s): Yan Wang, Xiaolan Zeng, Shuang Shu

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

Computational and Theoretical Chemistry

A stability analysis of choline chloride: Urea deep eutectic solvent using density functional theory

Publication date: Available online 26 October 2022Source: Computational and Theoretical ChemistryAuthor(s): Mahula Santra, Deepak Kunzru, Dharamashi Rabari

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

Computational and Theoretical Chemistry

The thermal decomposition and interaction mechanism of HFC-245fa/HFC-227ea mixture: A reactive molecular dynamic simulation and density functional method calculation study

Publication date: Available online 27 October 2022Source: Computational and Theoretical ChemistryAuthor(s): Erguang Huo, Shukun Wang, Mengna Bai

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

Computational and Theoretical Chemistry

A NMR hybrid J-coupling alternation (hJCA) parameter linearly correlated to properties of intermolecular H-bonded chains

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): João P.C. Oliveira, Murillo H. Queiroz, Patricio F. Provasi, Roberto Rivelino

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

Computational and Theoretical Chemistry

The role of water and acid catalysis in the reaction of acetone with hydrogen peroxide: A DFT study

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Jeffrey N. Woodford

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

Computational and Theoretical Chemistry

Molecular interaction with defected h-BN

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Nicholas Mondinos, Mohammednoor Altarawneh, Amun Amri, Willey Yun Hsien Liew, Gerrard Eddy Jai Poinern, Zhong-Tao Jiang

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

Computational and Theoretical Chemistry

DFT study on aerial degradation of product radicals derived from the reaction of 1H–Heptafluorocyclopentene (cyc‐CF2CF2CF2CF = CH − ) with OH radical

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Ajay Kumar Yadav, Bhupesh Kumar Mishra, Ashutosh Singh, Nand Kishor Gour

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

Computational and Theoretical Chemistry

Multi-equilibrium approach to study cyclodextrins host–guest systems with GFN2-xTB quantum method: A case study of phosphorothioates included in β-cyclodextrin

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Cleber Paulo Andrada Anconi, Larissa Cristina Aparecida Souza

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

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Theoretical study on the degradation mechanism of propranolol in aqueous solution initiated by hydroxyl and sulfate radicals

Computational and Theoretical Chemistry

A stability analysis of choline chloride: Urea deep eutectic solvent using density functional theory

Computational and Theoretical Chemistry

The thermal decomposition and interaction mechanism of HFC-245fa/HFC-227ea mixture: A reactive molecular dynamic simulation and density functional method calculation study

Computational and Theoretical Chemistry

A NMR hybrid J-coupling alternation (<sup>h</sup>JCA) parameter linearly correlated to properties of intermolecular H-bonded chains

Computational and Theoretical Chemistry

The role of water and acid catalysis in the reaction of acetone with hydrogen peroxide: A DFT study

Computational and Theoretical Chemistry

Molecular interaction with defected <em>h</em>-BN

Computational and Theoretical Chemistry

DFT study on aerial degradation of product radicals derived from the reaction of 1H–Heptafluorocyclopentene (cyc‐CF<sub>2</sub>CF<sub>2</sub>CF<sub>2</sub>CF = CH − ) with OH radical

Computational and Theoretical Chemistry

Multi-equilibrium approach to study cyclodextrins host–guest systems with GFN2-xTB quantum method: A case study of phosphorothioates included in β-cyclodextrin

Computational and Theoretical Chemistry

Theoretical study of the one- and two-photon absorption cross-section of substituted polyaryl pyridine-based compounds

Computational and Theoretical Chemistry

DFT study on decomposition of hydrazine nitrate on Ir(1 0 0) surface