Computational and Theoretical Chemistry

Surface enhanced Raman spectra(SERS), Computational study of Gemcitabine drug adsorption on to Au/Ag clusters with different complexes: Adsorption behavior and solvent effect (IEFPCM) – Anticancer agent

Publication date: Available online 17 October 2022Source: Computational and Theoretical ChemistryAuthor(s): Nasurullah Mahar, V. Vetrivelan, S. Muthu, Saleem Javed, Abdulaziz A. Al-Saadi

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

Computational and Theoretical Chemistry

Geometries and electronic structures of Pn-1Al (n=20-40) cages: A DFT study

Publication date: Available online 22 October 2022Source: Computational and Theoretical ChemistryAuthor(s): Chang Hong Yao, Ying De Li

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

Computational and Theoretical Chemistry

Insights of Hydrogen Adsorption and Dissociation on Ni Doped Mg4 Clusters: A DFT Study

Publication date: Available online 20 October 2022Source: Computational and Theoretical ChemistryAuthor(s): Bishwajit Boruah, Bulumoni Kalita

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

Computational and Theoretical Chemistry

ELECTRONIC AND STRUCTURE CONFORMATIONAL ANALYSIS (HOMO-LUMO, MEP, NBO, ELF, LOL, AIM) OF HYDROGEN BOND BINARY LIQUID CRYSTAL MIXTURE : DFT /TD-DFT APPROACH

Publication date: Available online 20 October 2022Source: Computational and Theoretical ChemistryAuthor(s): S. Sundaram, V.N. Vijayakumar, V. Balasubramanian

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

Computational and Theoretical Chemistry

Stimulation calculation of desulfurization mechanisms dominated by free radicals reactions during pyrolysis of thiophenes under water vapor atmosphere

Publication date: Available online 22 October 2022Source: Computational and Theoretical ChemistryAuthor(s): Ya Cheng, Huiqing Guo, Tong Shi, Yanqiu Lei, Jianping Chen, Ying Liu, Fenrong Liu

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

Computational and Theoretical Chemistry

Synthesis of nano-gypsum: A computational approach to encounter soil salinity and land degradation

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Tirunima Patle, Sanjay K. Sharma

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

Computational and Theoretical Chemistry

Inspection the potential of B3O3 monolayer as a carrier for flutamide anticancer delivery system

Publication date: Available online 20 September 2022Source: Computational and Theoretical ChemistryAuthor(s): Maysam Barzan Talab, Halah hasan muttashar, Jabbar Faraj, Sallal A.H. Abdullaha, Safa K. Hachim, Mohaned Adel, Mustafa M. Kadhim, Ahmed Mahdi …

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

Computational and Theoretical Chemistry

Adsorption of CO, NO, and SO2 gases on pristine and single Ni3 cluster doped arsenene monolayer for its potential application as sensor or adsorbent by density functional theory study

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Dandan Wu, Fang Xu, Xin Liu, Chenyin Li, Xiangfeng Chu, Guohong Fan, Hong Xu

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

Computational and Theoretical Chemistry

The molecular structure, spectroscopic properties and partition functions of C3H2S isomers: An ab initio study

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Xiaomin Song, Meishan Wang, Chuanlu Yang, Weixiu Pang, Xiaoguang Ma, Yuanju Li

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

Computational and Theoretical Chemistry

Spectroscopic studies of 5-fluoro-1H-pyrimidine-2,4-dione adsorption on nanorings, solvent effects and SERS analysis

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Nivedita Acharjee, David G. Churchill

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

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Surface enhanced Raman spectra(SERS), Computational study of Gemcitabine drug adsorption on to Au/Ag clusters with different complexes: Adsorption behavior and solvent effect (IEFPCM) – Anticancer agent

Computational and Theoretical Chemistry

Geometries and electronic structures of P<sub>n-1</sub>Al (n=20-40) cages: A DFT study

Computational and Theoretical Chemistry

Insights of Hydrogen Adsorption and Dissociation on Ni Doped Mg<sub>4</sub> Clusters: A DFT Study

Computational and Theoretical Chemistry

ELECTRONIC AND STRUCTURE CONFORMATIONAL ANALYSIS (HOMO-LUMO, MEP, NBO, ELF, LOL, AIM) OF HYDROGEN BOND BINARY LIQUID CRYSTAL MIXTURE : DFT /TD-DFT APPROACH

Computational and Theoretical Chemistry

Stimulation calculation of desulfurization mechanisms dominated by free radicals reactions during pyrolysis of thiophenes under water vapor atmosphere

Computational and Theoretical Chemistry

Synthesis of nano-gypsum: A computational approach to encounter soil salinity and land degradation

Computational and Theoretical Chemistry

Inspection the potential of B<sub>3</sub>O<sub>3</sub> monolayer as a carrier for flutamide anticancer delivery system

Computational and Theoretical Chemistry

Adsorption of CO, NO, and SO<sub>2</sub> gases on pristine and single Ni<sub>3</sub> cluster doped arsenene monolayer for its potential application as sensor or adsorbent by density functional theory study

Computational and Theoretical Chemistry

The molecular structure, spectroscopic properties and partition functions of C<sub>3</sub>H<sub>2</sub>S isomers: An <em>ab initio</em> study

Computational and Theoretical Chemistry

Spectroscopic studies of 5-fluoro-1H-pyrimidine-2,4-dione adsorption on nanorings, solvent effects and SERS analysis