Computational and Theoretical Chemistry

Over 1000 nm Photoresponse with Cyclopentadithiophene-Based Non-Fullerene Acceptors for Efficient Organic Solar Cells

Publication date: Available online 18 August 2022Source: Computational and Theoretical ChemistryAuthor(s): Arooza Rafique, Riaz Hussain, Zobia Irshad, Muhammad Adnan, Jongchul Lim

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

Computational and Theoretical Chemistry

First-principles calculations to investigate strain effects on structural, electronic, elastic and transport properties of Cs2PdBr6

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Amina Boubekraoui, Meryem Ziati, Hamid Ez-Zahraouy

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

Computational and Theoretical Chemistry

Theoretical study of carbon nanotubes as candidates for active layer in solar cells

Publication date: October 2022Source: Computational and Theoretical Chemistry, Volume 1216Author(s): Jacek Wojtkiewicz, Marek Pilch

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

Computational and Theoretical Chemistry

A comparative computational study of binary complexes of the structural isomers, propargylimine and acrylonitrile, with small molecules in the interstellar medium (ism)

Publication date: Available online 22 July 2022Source: Computational and Theoretical ChemistryAuthor(s): Sean A. C. McDowell, Vivian C. Arthurs

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

Computational and Theoretical Chemistry

Linear, Nonlinear Optical Properties and Structure-Property Relationships in ESIPT-rhodols

Publication date: Available online 21 July 2022Source: Computational and Theoretical ChemistryAuthor(s): Sagar B. Yadav, Nagaiyan Sekar

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

Computational and Theoretical Chemistry

Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by Polyoxometalate compound

Publication date: Available online 20 July 2022Source: Computational and Theoretical ChemistryAuthor(s): Mohsen Doust Mohammadi, Faheem Abbas, Hitler Louis, Gideon E. Mathias, Tomsmith O. Unimuke

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

Computational and Theoretical Chemistry

Sumanene as a delivery carrier for methimazole drug: DFT, AIM, SERS and solvent effects

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Asmita Mondal, Nivedita Acharjee, David G. Churchill

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

Computational and Theoretical Chemistry

Substituent Effect on the Reductive Decomposition Thermodynamics and Kinetics of PFA Ethylene Carbonates for Facilitating SEI Formation of LIB

Publication date: Available online 14 July 2022Source: Computational and Theoretical ChemistryAuthor(s): Xiao Liu, Yingying Gong, Youmin Sun, Zhen Xu, Yixuan Wang

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

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Over 1000 nm Photoresponse with Cyclopentadithiophene-Based Non-Fullerene Acceptors for Efficient Organic Solar Cells

Computational and Theoretical Chemistry

First-principles calculations to investigate strain effects on structural, electronic, elastic and transport properties of Cs<sub>2</sub>PdBr<sub>6</sub>

Computational and Theoretical Chemistry

Theoretical study of carbon nanotubes as candidates for active layer in solar cells

Computational and Theoretical Chemistry

A comparative computational study of binary complexes of the structural isomers, propargylimine and acrylonitrile, with small molecules in the interstellar medium (ism)

Computational and Theoretical Chemistry

Linear, Nonlinear Optical Properties and Structure-Property Relationships in ESIPT-rhodols

Computational and Theoretical Chemistry

Trapping of CO, CO<sub>2</sub>, H<sub>2</sub>S, NH<sub>3</sub>, NO, NO<sub>2</sub>, and SO<sub>2</sub> by Polyoxometalate compound

Computational and Theoretical Chemistry

Sumanene as a delivery carrier for methimazole drug: DFT, AIM, SERS and solvent effects

Computational and Theoretical Chemistry

Substituent Effect on the Reductive Decomposition Thermodynamics and Kinetics of PFA Ethylene Carbonates for Facilitating SEI Formation of LIB

Computational and Theoretical Chemistry

Acetophenone and Benzophenone adsorption studies on θ-phosphorene nanosheets – a DFT investigation

Computational and Theoretical Chemistry

Ab initio chemical kinetics of methylcyclohexyl radical with O<sub>2</sub>