Computational and Theoretical Chemistry

Pressure dependence of mechanical and thermodynamic properties of Al2Si4Sr3: A first-principles study

Publication date: Available online 15 November 2023Source: Computational and Theoretical ChemistryAuthor(s): Yong Tan, Limin Ma, Yishu Wang, Wei Zhou, Xiaolu Wang, Fu Guo

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

Computational and Theoretical Chemistry

CO oxidation over three-dimensional transition metal-doped CeO2 catalysts: A density functional calculation study

Publication date: Available online 15 November 2023Source: Computational and Theoretical ChemistryAuthor(s): Lirui Sun, Zhongmeng Wang, Lidong Zhang

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

Computational and Theoretical Chemistry

The scandium organometallic behavior. Design of a chamber of reaction to trap CO2

Publication date: Available online 15 November 2023Source: Computational and Theoretical ChemistryAuthor(s): Roberto Salcedo, Bertha Molina, Jaquebet Vargas, Citlalli Rios

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

Computational and Theoretical Chemistry

Exploring boron nitride nanostructures for effective pyrazinamide drug delivery: A DFT study

Publication date: Available online 29 October 2023Source: Computational and Theoretical ChemistryAuthor(s): Chou-Yi, Ayad Abdulrazzaq Mutar, A.J. Ameer, Mustafa M. Kadhim, Thulfeqar Ahmed Hamza, H.A. ALsailawi, Usama S. Altimari, Ahmed Alawadi, Ali Als…

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

Computational and Theoretical Chemistry

Non-covalent interactions between dihydroquercetin and arabinogalactan molecules: Theoretical study

Publication date: Available online 14 November 2023Source: Computational and Theoretical ChemistryAuthor(s): Igor. K. Petrushenko, Nikolay A. Ivanov

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

Computational and Theoretical Chemistry

Methylamine (CH3NH2) dehydrogenase by pristine BN nanotube for H2 storage application: A DFT study

Publication date: Available online 14 November 2023Source: Computational and Theoretical ChemistryAuthor(s): Ali E. Anqi, Nelly Esther Flores Tapia, Nabeel Kadhim Abbood, Subhash Chandra, Ali Majdi, Kadhim Abbas Jabbar, Ali A. Rajhi, Ahmed alawadi, Ali…

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

Computational and Theoretical Chemistry

Investigation of production mechanism, structure, and formulation of Se-methyl methaneselenoate and its halogen derivatives by density functional theory (DFT)

Publication date: Available online 11 November 2023Source: Computational and Theoretical ChemistryAuthor(s): Fateme Fallah Irsafli, Leila Mahdavian, Azam Marjani

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

Computational and Theoretical Chemistry

Unveiling the mechanism, regiochemistry and substituent effects of the [3 + 2] cycloaddition reactions of C, N-diaryl nitrile imine to ethylene derivatives from the molecular electron density theory perspective

Publication date: Available online 10 November 2023Source: Computational and Theoretical ChemistryAuthor(s): Bhaskar Mondal, Luis R. Domingo, Haydar A. Mohammad-Salim, Nivedita Acharjee

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

Computational and Theoretical Chemistry

Formaldehyde chemical sensor based on the pt- and Pd-decorated GaN nanotubes

Publication date: Available online 8 November 2023Source: Computational and Theoretical ChemistryAuthor(s): Nestor Ulloa, Anupam Yadav, Rasha Ali Abdalhuseen, Noor abd alkhudhur salman, Nerain Mohammed, Sinan F. Hussein, Abbas F. Almulla, Ali Alsalamy

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

Computational and Theoretical Chemistry

Theoretical study on NO oxidation using single metal atom catalysis embedded graphene with N4 vacancy

Publication date: Available online 7 November 2023Source: Computational and Theoretical ChemistryAuthor(s): Naimatullah, Qinqin Yuan, Longjiu Cheng

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

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Pressure dependence of mechanical and thermodynamic properties of Al<sub>2</sub>Si<sub>4</sub>Sr<sub>3</sub>: A first-principles study

Computational and Theoretical Chemistry

CO oxidation over three-dimensional transition metal-doped CeO<sub>2</sub> catalysts: A density functional calculation study

Computational and Theoretical Chemistry

The scandium organometallic behavior. Design of a chamber of reaction to trap CO<sub>2</sub>

Computational and Theoretical Chemistry

Exploring boron nitride nanostructures for effective pyrazinamide drug delivery: A DFT study

Computational and Theoretical Chemistry

Non-covalent interactions between dihydroquercetin and arabinogalactan molecules: Theoretical study

Computational and Theoretical Chemistry

Methylamine (CH<sub>3</sub>NH<sub>2</sub>) dehydrogenase by pristine BN nanotube for H<sub>2</sub> storage application: A DFT study

Computational and Theoretical Chemistry

Investigation of production mechanism, structure, and formulation of Se-methyl methaneselenoate and its halogen derivatives by density functional theory (DFT)

Computational and Theoretical Chemistry

Unveiling the mechanism, regiochemistry and substituent effects of the [3 + 2] cycloaddition reactions of <em>C</em>, <em>N</em>-diaryl nitrile imine to ethylene derivatives from the molecular electron density theory perspective

Computational and Theoretical Chemistry

Formaldehyde chemical sensor based on the pt- and Pd-decorated GaN nanotubes

Computational and Theoretical Chemistry

Theoretical study on NO oxidation using single metal atom catalysis embedded graphene with N<sub>4</sub> vacancy