Computational and Theoretical Chemistry

Exploring the effect of layer spacing of graphene for lithium single-atom diffusion using first principles calculations

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Jiarui Li, Shaobin Yang, Xu Zhang, Chenxiaoyu Zhang

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

Computational and Theoretical Chemistry

First-principles calculations to investigate structural stability, half-metallic behavior, thermophysical and thermoelectric properties of Co2YAl (Y= Mo, Tc) Full Heusler compounds

Publication date: Available online 18 November 2022Source: Computational and Theoretical ChemistryAuthor(s): Ashwani Kumar, Shakeel Ahmad Sofi, Tarun Chandel, Naveen Thakur

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

Computational and Theoretical Chemistry

Evaluation of the role perfect and defect boron nitride monolayer in calcium ion batteries as a anode

Publication date: Available online 14 November 2022Source: Computational and Theoretical ChemistryAuthor(s): Mohammed Abdul Hadi, Mustafa M. Kadhim, Islam isam kamil Al-Azawi, Sallal A.H. Abdullaha, Ali Majdi, Safa K. Hachim, Ahmed Mahdi Rheima

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

Computational and Theoretical Chemistry

Application of B3O3 monolayer as an electrical sensor for detection of formaldehyde gas: A DFT study

Publication date: Available online 14 November 2022Source: Computational and Theoretical ChemistryAuthor(s): Mustafa M. Kadhim, Naiser Sadoon, Hiba Ahmed Gheni, Safa K. Hachim, Ali Majdi, Sallal A.H. Abdullaha, Ahmed Mahdi Rheima

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

Computational and Theoretical Chemistry

Towards pharmaceutical protein stabilization: DFT and statistical learning studies on non-enzymatic peptide hydrolysis degradation mechanisms

Publication date: December 2022Source: Computational and Theoretical Chemistry, Volume 1218Author(s): Katherine E. Lawson, Joseph K. Dekle, Andrew J. Adamczyk

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

Computational and Theoretical Chemistry

Structural growth, stability and electronic characteristics of Al-Sc clusters

Publication date: December 2022Source: Computational and Theoretical Chemistry, Volume 1218Author(s): Yongshun Gao, Juanxia Jiao, Ying Meng, Qiman Liu, Longjiu Cheng

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

Computational and Theoretical Chemistry

Carbon dioxide sensor device based on biphenylene nanotube: A density functional theory study

Publication date: December 2022Source: Computational and Theoretical Chemistry, Volume 1218Author(s): Razieh Esfandiarpour, Fatemeh Zamanian, Farideh Badalkhani-Khamseh, Mohammad Reza Hosseini

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

Computational and Theoretical Chemistry

Applications of the Vienna Ab Initio Simulation Package, DFT and molecular interaction studies for investigating the electrochemical stability and solvation performance of non-aqueous NaMF6 electrolytes for sodium-ion batteries

Publication date: Available online 5 November 2022Source: Computational and Theoretical ChemistryAuthor(s): Attar Kubaib, P.K. Mohamed Imran, A. Aathif Basha

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

Reaction of CHCl<img class=”glyph” src=”https://sdfestaticassets-eu-west-1.sciencedirectassets.com/shared-assets/16/entities/rad” />− with HCHO and H2O: A theoretical study

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Liang Junxi, Zhang Fupeng, Qi Bomiao, Jia Weimin, Liu Hongqiang, Su Qiong

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

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Exploring the effect of layer spacing of graphene for lithium single-atom diffusion using first principles calculations

Computational and Theoretical Chemistry

First-principles calculations to investigate structural stability, half-metallic behavior, thermophysical and thermoelectric properties of Co<sub>2</sub>YAl (Y= Mo, Tc) Full Heusler compounds

Computational and Theoretical Chemistry

Evaluation of the role perfect and defect boron nitride monolayer in calcium ion batteries as a anode

Computational and Theoretical Chemistry

Application of B<sub>3</sub>O<sub>3</sub> monolayer as an electrical sensor for detection of formaldehyde gas: A DFT study

Computational and Theoretical Chemistry

Towards pharmaceutical protein stabilization: DFT and statistical learning studies on non-enzymatic peptide hydrolysis degradation mechanisms

Computational and Theoretical Chemistry

Structural growth, stability and electronic characteristics of Al-Sc clusters

Computational and Theoretical Chemistry

Carbon dioxide sensor device based on biphenylene nanotube: A density functional theory study

Computational and Theoretical Chemistry

Applications of the Vienna Ab Initio Simulation Package, DFT and molecular interaction studies for investigating the electrochemical stability and solvation performance of non-aqueous NaMF<sub>6</sub> electrolytes for sodium-ion batteries

Computational and Theoretical Chemistry

Structural, Electronic, Spectroscopic and Molecular Docking Analysis of Novel Hetero Oxetane Ring Compound

Computational and Theoretical Chemistry

Reaction of CHCl<sup><img class=”glyph” src=”https://sdfestaticassets-eu-west-1.sciencedirectassets.com/shared-assets/16/entities/rad” />−</sup> with HCHO and H<sub>2</sub>O: A theoretical study