Computational and Theoretical Chemistry

Interaction of carbon nanotube with anti-cancer drugs Busulfan and Mercaptopurine: A DFT study

Publication date: Available online 7 October 2023Source: Computational and Theoretical ChemistryAuthor(s): Md. Abdul Majid Mia, Tapas Debnath

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

Computational and Theoretical Chemistry

Computational selection of singlet fission colorants

Publication date: November 2023Source: Computational and Theoretical Chemistry, Volume 1229Author(s): Diego López-Carballeira, Tomáš Polcar

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

Computational and Theoretical Chemistry

Exploring polaron formation in PEDOT oligomers through Advanced DFT analysis

Publication date: November 2023Source: Computational and Theoretical Chemistry, Volume 1229Author(s): Ricardo E. Padilla-Hernandez, Joaquín Barroso-Flores, A.R. Hernandez-Martinez

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

Computational and Theoretical Chemistry

DFT studies on the reaction mechanism of Ru(II)-catalyzed the C<img class=”glyph” src=”https://sdfestaticassets-eu-west-1.sciencedirectassets.com/shared-assets/16/entities/sbnd” />H activation of aromatic amide and alkylation of non-active olefins

Publication date: November 2023Source: Computational and Theoretical Chemistry, Volume 1229Author(s): Xin-Rui Zhu, De-Cai Fang

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

Computational and Theoretical Chemistry

First-principles investigations upon Pd-decorated Janus WSSe monolayer for sensing typical gases in overload dry-type transformers

Publication date: November 2023Source: Computational and Theoretical Chemistry, Volume 1229Author(s): Shuichao Hu, Song Liu, Helin Ye, Hua Deng, Jian Hu, Hao Cui

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

Computational and Theoretical Chemistry

The Adsorption of Sulfur Mustard Chemical Warfare Agent on the Ga12N12 and Ca12O12 nanocages; A systematic DFT study

Publication date: Available online 7 October 2023Source: Computational and Theoretical ChemistryAuthor(s): Hamidreza Jouypazadeh, Hossein Farrokhpour, Esmail Vessally

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

Computational and Theoretical Chemistry

A theoretical investigation on hirshfeld surface, IR., UV–Vis, 1H and 13C NMR spectra, nonlinear optical properties, and in silico molecular docking of an organometallic compound: Dibromobis(l-proline)zinc(II)

Publication date: November 2023Source: Computational and Theoretical Chemistry, Volume 1229Author(s): Fatima Zohra Boudjenane, Zohra Douaa Benyahlou, Mohammed Hadj Mortada Belhachemi, Nourdine Boukabcha, Ömer Tamer, Salem Yahiaoui, Yusuf Atalay, Erdoğa…

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

Computational and Theoretical Chemistry

First-Principles Calculations to Investigate Effect of Pressure on Physical Properties of LiNbO3 Perovskite for Photocatalytic Application

Publication date: Available online 6 October 2023Source: Computational and Theoretical ChemistryAuthor(s): Shakeel Ahmad, Jalil Ur Rehman, Muhammad Usman, Syed Mansoor Ali, Mubasher Ali

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

Computational and Theoretical Chemistry

Molecular configuration, electronic properties, reaction activity of metal-free naphthalocyanine under the external electric field

Publication date: Available online 7 October 2023Source: Computational and Theoretical ChemistryAuthor(s): De-Liang Chen, Shi-Xiong Li, Yue-Ju Yang

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

Computational and Theoretical Chemistry

Functionalization of fused imidazole-oxadiazole, triazole-oxadiazole and tetrazole-oxadiazole skeletons: search for stable and potential energetic materials

Publication date: Available online 6 October 2023Source: Computational and Theoretical ChemistryAuthor(s): Rimpi Devi, Anjali Maan, Vikas D. Ghule, Srinivas Dharavath

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

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Interaction of carbon nanotube with anti-cancer drugs Busulfan and Mercaptopurine: A DFT study

Computational and Theoretical Chemistry

Computational selection of singlet fission colorants

Computational and Theoretical Chemistry

Exploring polaron formation in PEDOT oligomers through Advanced DFT analysis

Computational and Theoretical Chemistry

DFT studies on the reaction mechanism of Ru(II)-catalyzed the C<img class=”glyph” src=”https://sdfestaticassets-eu-west-1.sciencedirectassets.com/shared-assets/16/entities/sbnd” />H activation of aromatic amide and alkylation of non-active olefins

Computational and Theoretical Chemistry

First-principles investigations upon Pd-decorated Janus WSSe monolayer for sensing typical gases in overload dry-type transformers

Computational and Theoretical Chemistry

The Adsorption of Sulfur Mustard Chemical Warfare Agent on the Ga<sub>12</sub>N<sub>12</sub> and Ca<sub>12</sub>O<sub>12</sub> nanocages; A systematic DFT study

Computational and Theoretical Chemistry

A theoretical investigation on hirshfeld surface, IR., UV–Vis, <sup>1</sup>H and <sup>13</sup>C NMR spectra, nonlinear optical properties, and in silico molecular docking of an organometallic compound: Dibromobis(<span class=”small-caps”>l</span>-proline)zinc(II)

Computational and Theoretical Chemistry

First-Principles Calculations to Investigate Effect of Pressure on Physical Properties of LiNbO<sub>3</sub> Perovskite for Photocatalytic Application

Computational and Theoretical Chemistry

Molecular configuration, electronic properties, reaction activity of metal-free naphthalocyanine under the external electric field

Computational and Theoretical Chemistry

Functionalization of fused imidazole-oxadiazole, triazole-oxadiazole and tetrazole-oxadiazole skeletons: search for stable and potential energetic materials