Computational and Theoretical Chemistry

Study on the Electronic Structures, Mechanical Properties, and Lithium-ion migration of Mo-N co-doped LiFePO4 by First-Principles

Publication date: Available online 30 August 2023Source: Computational and Theoretical ChemistryAuthor(s): Tingbi Li, Fazhan Wang, Zhenxing Chen, Shucheng Wang, Chi Yao, Hong Wu

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Quantum Chemical Exploration of the Mechanism of Robinson–Gabriel Reaction

Publication date: Available online 26 August 2023Source: Computational and Theoretical ChemistryAuthor(s): Bhakti Umesh Hirlekar, Aabid A Wani, Vaibhav A Dixit, Prasad V Bharatam

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Sensing of H2S, NO2, SO2 and O3 through pristine and Ni-doped Zn12O12 nanocage

Publication date: Available online 1 September 2023Source: Computational and Theoretical ChemistryAuthor(s): Sajida Munsif, Khurshid Ayub, Mohammad Nur-e-Alam, Sarfaraz Ahmed, Aftab Ahmad, Zaheer Ul-Haq

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Sensing properties of SF6 decomposition gas sensor based on Rh doped α-AsP monolayer

Publication date: October 2023Source: Computational and Theoretical Chemistry, Volume 1228Author(s): Wu Dongyue, Chen Guilin, Dong Shuai, Sun Kaixuan, Yue Youjun, Chen Chao, Zhou Linxi

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Predicting the activity of Methoxyphenol derivatives antioxidants: I. Structure and Reactivity of Methoxyphenol derivatives, a DFT approach

Publication date: Available online 18 August 2023Source: Computational and Theoretical ChemistryAuthor(s): Roumaissa Khelifi, Nadjia Latelli, Zoulikha Charifi, Hakim Baaziz, Henry Chermette

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

A Rational design of Dithieno-Benzo-Dithiophene based acceptors for organic solar cells

Publication date: October 2023Source: Computational and Theoretical Chemistry, Volume 1228Author(s): Tridip Chutia, Shahnaz Ahmed, Dhruba Jyoti Kalita

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Investigation of structural, electronic, and optical properties of zintl phase of Ba3In2As4: A DFT study for optoelectronic application

Publication date: October 2023Source: Computational and Theoretical Chemistry, Volume 1228Author(s): Seher Akbar, Muhammad Usman, Jalil Ur Rehman, M. Bilal Tahir, Altaf Hussain

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Interaction of the transition state of the Claisen rearrangement with surface of carbon nanotubes to predict catalytic activity

Publication date: Available online 25 August 2023Source: Computational and Theoretical ChemistryAuthor(s): Ivan Vakulin, Rifkat Talipov, Albert Fattakhov, Daria Chernova

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Study on the Electronic Structures, Mechanical Properties, and Lithium-ion migration of Mo-N co-doped LiFePO<sub>4</sub> by First-Principles

Computational and Theoretical Chemistry

Quantum Chemical Exploration of the Mechanism of Robinson–Gabriel Reaction

Computational and Theoretical Chemistry

Sensing of H<sub>2</sub>S, NO<sub>2</sub>, SO<sub>2</sub> and O<sub>3</sub> through pristine and Ni-doped Zn<sub>12</sub>O<sub>12</sub> nanocage

Computational and Theoretical Chemistry

Sensing properties of SF<sub>6</sub> decomposition gas sensor based on Rh doped <em>α</em>-AsP monolayer

Computational and Theoretical Chemistry

Predicting the activity of Methoxyphenol derivatives antioxidants: I. Structure and Reactivity of Methoxyphenol derivatives, a DFT approach

Computational and Theoretical Chemistry

A Rational design of Dithieno-Benzo-Dithiophene based acceptors for organic solar cells

Computational and Theoretical Chemistry

Investigation of structural, electronic, and optical properties of zintl phase of Ba<sub>3</sub>In<sub>2</sub>As<sub>4</sub>: A DFT study for optoelectronic application

Computational and Theoretical Chemistry

Intermediate-catalyzed mechanism for the bromination of alkenes

Computational and Theoretical Chemistry

Fritz Grein and his scientific career exceeding 65 years

Computational and Theoretical Chemistry

Interaction of the transition state of the Claisen rearrangement with surface of carbon nanotubes to predict catalytic activity