Computational and Theoretical Chemistry

First-principles calculations to investigate lead-free double perovskites CsInSbAgX6 (X = Cl, Br and I) for optoelectronic and thermoelectric applications

Publication date: September 2023Source: Computational and Theoretical Chemistry, Volume 1227Author(s): Soukaina Bouhmaidi, Amine Harbi, Redi Kristian Pingak, Abdelouahid Azouaoui, Mohammed Moutaabbid, Larbi Setti

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

Computational and Theoretical Chemistry

Electronic communication between transition metal nanoparticle and single atom: Endohedral metallofullerenes single-atom catalysts for oxygen reduction reaction catalysis

Publication date: September 2023Source: Computational and Theoretical Chemistry, Volume 1227Author(s): Bo Zhang, Xianjun Chen

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

Computational and Theoretical Chemistry

First-principles investigation of the electronic and Li-ion diffusion properties of C and B doped LiFePO4 (0 1 0) surface

Publication date: September 2023Source: Computational and Theoretical Chemistry, Volume 1227Author(s): Shucheng Wang, Fazhan Wang, Jingcheng Zhang, Zhen Chen, Xiangnan Zhao, Hong Wu, Jiqiang Cui

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

Computational and Theoretical Chemistry

Green’s function in computational chemistry: Insights and theoretical approaches

Publication date: September 2023Source: Computational and Theoretical Chemistry, Volume 1227Author(s): Luca Nanni

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

Computational and Theoretical Chemistry

Pyrolysis mechanism of R601a/R245fa mixture: A ReaxFF-MD and DFT study

Publication date: Available online 14 July 2023Source: Computational and Theoretical ChemistryAuthor(s): Wei Liu, Wei Yu, Nan Wang, Jun Chen, Aijing Shen

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

Computational and Theoretical Chemistry

The feasibility of BeP2 monolayer as an anode material for Mg-ion batteries: A density functional theory study

Publication date: Available online 17 July 2023Source: Computational and Theoretical ChemistryAuthor(s): Manal A. Abbood, Yehya M. Ahmed, Subhash Chandra, Salema K. Hadrawi, A.H. Shather, Hamza Jasim Albazoni, Abdelmajeed Adam Lagum, Mustafa M. Kadhim

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

Computational and Theoretical Chemistry

Molecular Insights into the Sensing Function of an Oxidized Graphene Flake for the Adsorption of Avigan Antiviral Drug

Publication date: Available online 16 July 2023Source: Computational and Theoretical ChemistryAuthor(s): Renzon Daniel Cosme-Pecho, Narjes Hajali, Ruben Dario Tapia-Silguera, Laith Yassen, Mariem Alwan, Mahmood Jasem Jawad, Fidel Castro-Cayllahua, Mahm…

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

Computational and Theoretical Chemistry

Structure-reactivity relationships of sanshools as the key pungent dietary components in foods: A DFT study

Publication date: Available online 17 July 2023Source: Computational and Theoretical ChemistryAuthor(s): Haiyan Hu, Xinyi Zhang, Yongtao Wang, Kexian Chen

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

Computational and Theoretical Chemistry

Size dependence of electronic spectrum for H-capped carbon chains, H-(C≡C)n-H (n = 3-9, 15): Analysis of its nature and prediction for carbyne

Publication date: Available online 17 July 2023Source: Computational and Theoretical ChemistryAuthor(s): Jiaojiao Wang, Chang Dong, Zeyu Liu, Qing Zhou, Tian Lu, Xia Wang, Xiufen Yan, Mengdi Zhao, Aihua Yuan

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

Computational and Theoretical Chemistry

Molecular dynamics simulations and machine-learning assisted study of the reaction path bifurcation: Application to the intramolecular Diels–Alder cycloaddition between cyclobutadiene and butadiene

Publication date: Available online 17 July 2023Source: Computational and Theoretical ChemistryAuthor(s): Tatsuhiro Murakami, Shunichi Ibuki, Toshiyuki Takayanagi

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

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

First-principles calculations to investigate lead-free double perovskites CsInSbAgX<sub>6</sub> (X = Cl, Br and I) for optoelectronic and thermoelectric applications

Computational and Theoretical Chemistry

Electronic communication between transition metal nanoparticle and single atom: Endohedral metallofullerenes single-atom catalysts for oxygen reduction reaction catalysis

Computational and Theoretical Chemistry

First-principles investigation of the electronic and Li-ion diffusion properties of C and B doped LiFePO<sub>4</sub> (0 1 0) surface

Computational and Theoretical Chemistry

Green’s function in computational chemistry: Insights and theoretical approaches

Computational and Theoretical Chemistry

Pyrolysis mechanism of R601a/R245fa mixture: A ReaxFF-MD and DFT study

Computational and Theoretical Chemistry

The feasibility of BeP<sub>2</sub> monolayer as an anode material for Mg-ion batteries: A density functional theory study

Computational and Theoretical Chemistry

Molecular Insights into the Sensing Function of an Oxidized Graphene Flake for the Adsorption of Avigan Antiviral Drug

Computational and Theoretical Chemistry

Structure-reactivity relationships of sanshools as the key pungent dietary components in foods: A DFT study

Computational and Theoretical Chemistry

Size dependence of electronic spectrum for H-capped carbon chains, H-(C≡C)<em><sub>n</sub></em>-H (<em>n</em> = 3-9, 15): Analysis of its nature and prediction for carbyne

Computational and Theoretical Chemistry

Molecular dynamics simulations and machine-learning assisted study of the reaction path bifurcation: Application to the intramolecular Diels–Alder cycloaddition between cyclobutadiene and butadiene