Computational and Theoretical Chemistry

Sensing studies of acenaphthene and acenaphthylene molecules using penta-graphene sheets – a DFT outlook

Publication date: Available online 7 November 2023Source: Computational and Theoretical ChemistryAuthor(s): V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli

By ScienceDirect Publication: Computational and Theoretical Chemistry, 12 months ago

Computational and Theoretical Chemistry

A DFT study on boron-nitrogen helicenes

Publication date: Available online 14 November 2023Source: Computational and Theoretical ChemistryAuthor(s): Xunshan Liu, Xianjing Xie, Zhetong Jin, Xu Zhang, Chengshuo Shen

By ScienceDirect Publication: Computational and Theoretical Chemistry, 12 months ago

Computational and Theoretical Chemistry

Fully-Locked conjugated core substitution improves the π-π stacking and mobility of hole-transporting materials for perovskite solar cells

Publication date: December 2023Source: Computational and Theoretical Chemistry, Volume 1230Author(s): Zemin Zhang, Shiyu Xu, Zetian Tang, Ping Wang, Jianfa Yang

By ScienceDirect Publication: Computational and Theoretical Chemistry, 12 months ago

Computational and Theoretical Chemistry

DFT mechanistic study of [4+2] cycloaddition reactions of 1-methyl-1H-pyrrole-2,5-dione with furoic acid, anticancer Activity, molecular modeling and ADMET properties of new products from the Norcantharimide family substituted by a carboxylic acid

Publication date: December 2023Source: Computational and Theoretical Chemistry, Volume 1230Author(s): Tarik Boutadghart, Rachida Ghailane

By ScienceDirect Publication: Computational and Theoretical Chemistry, 12 months ago

Computational and Theoretical Chemistry

Site occupancy and electronic properties of NbCo2 Laves phases doped with Re

Publication date: December 2023Source: Computational and Theoretical Chemistry, Volume 1230Author(s): Pan Li, Jinmao Chen, Long Huang, Jianxin Zhang

By ScienceDirect Publication: Computational and Theoretical Chemistry, 12 months ago

Computational and Theoretical Chemistry

Computational study of the interaction of DNA bases with vanadium(IV) and (V) complexes derived from the anticancer VCp2Cl2

Publication date: December 2023Source: Computational and Theoretical Chemistry, Volume 1230Author(s): Luis Soriano-Agueda, Jorge Garza, José A. Guevara-García, Rubicelia Vargas

By ScienceDirect Publication: Computational and Theoretical Chemistry, 12 months ago

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Sensing studies of acenaphthene and acenaphthylene molecules using penta-graphene sheets – a DFT outlook

Computational and Theoretical Chemistry

A DFT study on boron-nitrogen helicenes

Computational and Theoretical Chemistry

Fully-Locked conjugated core substitution improves the π-π stacking and mobility of hole-transporting materials for perovskite solar cells

Computational and Theoretical Chemistry

DFT mechanistic study of [4+2] cycloaddition reactions of 1-methyl-1H-pyrrole-2,5-dione with furoic acid, anticancer Activity, molecular modeling and ADMET properties of new products from the Norcantharimide family substituted by a carboxylic acid

Computational and Theoretical Chemistry

Site occupancy and electronic properties of NbCo<sub>2</sub> Laves phases doped with Re

Computational and Theoretical Chemistry

Computational study of the interaction of DNA bases with vanadium(IV) and (V) complexes derived from the anticancer VCp<sub>2</sub>Cl<sub>2</sub>

Computational and Theoretical Chemistry

Further revealing reaction mechanism on the oxidation behavior of the lignin model molecules

Computational and Theoretical Chemistry

A systematic study on spectroscopic and transition properties of the phosphorus mononitride cation

Computational and Theoretical Chemistry

Interplay between energy and geometry of parallel-displaced interactions in S<sub>8</sub> dimer structures

Computational and Theoretical Chemistry

First-principles study of V<sup>3+</sup> adsorption on MXene toward vanadium redox flow battery