Computational and Theoretical Chemistry

Topological description of the non-covalent interactions present within 2-(2-Hydroxyphenyl)benzothiazole analogues: An “Atoms in Molecules” investigation

Publication date: August 2023Source: Computational and Theoretical Chemistry, Volume 1226Author(s): Aniruddha Ganguly

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

Computational and Theoretical Chemistry

Elucidating the spectroscopic and physicochemical properties for a pH-dependent glyphosate structure from a computational perspective

Publication date: August 2023Source: Computational and Theoretical Chemistry, Volume 1226Author(s): João Paulo Almirão de Jesus, Felipe de Almeida La Porta

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

Computational and Theoretical Chemistry

The use of global and local reactivity descriptors of conceptual DFT to describe toxicity of benzoic acid derivatives

Publication date: August 2023Source: Computational and Theoretical Chemistry, Volume 1226Author(s): Cinthia Ramírez-Martínez, Luis A. Zárate-Hernández, Rosa L. Camacho-Mendoza, Simplicio González-Montiel, Amilcar Meneses-Viveros, Julián Cruz-Borbolla…

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

Computational and Theoretical Chemistry

Investigation of stability, electronic, optical and mechanical properties of honeycomb BeN2 monolayer: A DFT study

Publication date: August 2023Source: Computational and Theoretical Chemistry, Volume 1226Author(s): Elaheh Mohebbi, Mir Masoud Seyyed Fakhrabadi

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

Computational and Theoretical Chemistry

Enhancing adsorption and sensing performances of pristine and Ni cluster doped HfSe2 monolayers to SF6 decomposition gases: A DFT study

Publication date: August 2023Source: Computational and Theoretical Chemistry, Volume 1226Author(s): Noora H. Ali, Lafy F. Al-Badry

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

Computational and Theoretical Chemistry

Adsorption behavior of chemical warfare agent simulants on doped and hydroxylated MgO nanotubes: A DFT study

Publication date: August 2023Source: Computational and Theoretical Chemistry, Volume 1226Author(s): Neha Sharma, Lekha Sharma, Rita Kakkar

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

Computational and Theoretical Chemistry

DFT and TD-DFT calculations for electronic, magnetic, and optical characteristics of the 3d transition metal complexes for hexaazabipyH2

Publication date: August 2023Source: Computational and Theoretical Chemistry, Volume 1226Author(s): H.M. Badran, Kh.M. Eid, H.O. Al-Nadary, H.Y. Ammar

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

Computational and Theoretical Chemistry

Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide

Publication date: August 2023Source: Computational and Theoretical Chemistry, Volume 1226Author(s): Michael A. Akpe, Hitler Louis, Terkumbur E. Gber, Chioma M. Chima, Onyebuenyi I. Brown, Adedapo S. Adeyinka

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

Computational and Theoretical Chemistry

A DFT study on structural and bonding analysis of transition-metal carbonyls [M(CO)4] with terminal silicon chalcogenides complexes [M(CO)3SiX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te)

Publication date: August 2023Source: Computational and Theoretical Chemistry, Volume 1226Author(s): Palani Vetri, Francisxavier Paularokiadoss, Christian A. Celaya, L. Mary Novena, Jisha Mary Thomas, Thayalaraj Christopher Jeyakumar

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

Computational and Theoretical Chemistry

Surface morphology of Fe3C catalyst under different CO coverage from DFT and thermodynamics

Publication date: August 2023Source: Computational and Theoretical Chemistry, Volume 1226Author(s): Yuan Li, Xiaohu Yu, Caibin Zhao, Lingxia Jin, Qi Yu

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

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Topological description of the non-covalent interactions present within 2-(2-Hydroxyphenyl)benzothiazole analogues: An “Atoms in Molecules” investigation

Computational and Theoretical Chemistry

Elucidating the spectroscopic and physicochemical properties for a pH-dependent glyphosate structure from a computational perspective

Computational and Theoretical Chemistry

The use of global and local reactivity descriptors of conceptual DFT to describe toxicity of benzoic acid derivatives

Computational and Theoretical Chemistry

Investigation of stability, electronic, optical and mechanical properties of honeycomb BeN<sub>2</sub> monolayer: A DFT study

Computational and Theoretical Chemistry

Enhancing adsorption and sensing performances of pristine and Ni cluster doped HfSe<sub>2</sub> monolayers to SF<sub>6</sub> decomposition gases: A DFT study

Computational and Theoretical Chemistry

Adsorption behavior of chemical warfare agent simulants on doped and hydroxylated MgO nanotubes: A DFT study

Computational and Theoretical Chemistry

DFT and TD-DFT calculations for electronic, magnetic, and optical characteristics of the 3d transition metal complexes for hexaazabipyH2

Computational and Theoretical Chemistry

Modeling of Cu, Ag, and Au-decorated Al<sub>12</sub>Se<sub>12</sub> nanostructured as sensor materials for trapping of chlorpyrifos insecticide

Computational and Theoretical Chemistry

A DFT study on structural and bonding analysis of transition-metal carbonyls [M(CO)<sub>4</sub>] with terminal silicon chalcogenides complexes [M(CO)<sub>3</sub>SiX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te)

Computational and Theoretical Chemistry

Surface morphology of Fe<sub>3</sub>C catalyst under different CO coverage from DFT and thermodynamics