Computational and Theoretical Chemistry

Theoretical investigation of nano-adsorbents for removing antibiotics oxacillin and ciprofloxacin: A semiempirical PM7 study

Publication date: June 2022Source: Computational and Theoretical Chemistry, Volume 1212Author(s): Bing Hung Wu, Shu Chun Chi, Chia Ming Chang

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

Insights into the C<img class=”glyph” src=”https://sdfestaticassets-eu-west-1.sciencedirectassets.com/shared-assets/16/entities/sbnd” />H activation mechanism in the Rh(I)-Catalyzed alkenylation of ketone with alkyne

Publication date: June 2022Source: Computational and Theoretical Chemistry, Volume 1212Author(s): Ying-Ying Tian, Xiao-Xiao Hu, Sheng-Nan Liu, Jian-Biao Liu, De-Zhan Chen

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

Reaction mechanism of the gas-phase pyrolysis of N – Acetylthiourea and N, N’–diacetylthiourea: A theoretical study based in density functional theory

Publication date: June 2022Source: Computational and Theoretical Chemistry, Volume 1212Author(s): Ivan Mendoza, José Luis Paz, Lenin A. González-Paz, Edgar A. Márquez, Joan Vera-Villalobos, José R. Mora, Ysaias J. Alvarado, Tania Cordova-Sintjago, Marc…

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

Structural insights and supramolecular description of Gliclazide and its Impurity F

Publication date: June 2022Source: Computational and Theoretical Chemistry, Volume 1212Author(s): Marden O. Santos, Igor D. Borges, Lauriane G. Santin, Solemar S. Oliveira, Lucimar P. Rosseto, Loide O. Sallum, Ademir J. Camargo, James O. Fajemiroye, Pa…

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

Toxic potential of Poly-hexamethylene biguanide hydrochloride (PHMB): A DFT, AIM and NCI analysis study with solvent effects

Publication date: June 2022Source: Computational and Theoretical Chemistry, Volume 1212Author(s): Sibel Celik, Emine Tanıs

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

Interaction of Fluorouracil drug with boron nitride nanotube, Al doped boron nitride nanotube and BC2N nanotube

Publication date: June 2022Source: Computational and Theoretical Chemistry, Volume 1212Author(s): Mohsen Doust Mohammadi, Hewa Y. Abdullah, Vijayanand Kalamse, Ajay Chaudhari

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment

Publication date: June 2022Source: Computational and Theoretical Chemistry, Volume 1212Author(s): Krishnakanta Mondal, Megha, Arup Banerjee, Alessandro Fortunelli

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

Superalkali X3O (X = Li, Na, K) doped B12N12 nano-cages as a new drug delivery platform for chlormethine: A DFT approach

Publication date: Available online 20 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Masoome Sheikhi, Sadegh Kaviani, Fatemeh Azarakhshi, Siyamak Shahab

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Structure, stability and properties of alternating boron-nitride nanotubes (BNNTs): A density functional theory calculations

Publication date: May 2022Source: Computational and Theoretical Chemistry, Volume 1211Author(s): Pooja, Akanksha Ashok Sangolkar, Mohmmad Faizan, Ravinder Pawar

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Theoretical investigation of nano-adsorbents for removing antibiotics oxacillin and ciprofloxacin: A semiempirical PM7 study

Computational and Theoretical Chemistry

Insights into the C<img class=”glyph” src=”https://sdfestaticassets-eu-west-1.sciencedirectassets.com/shared-assets/16/entities/sbnd” />H activation mechanism in the Rh(I)-Catalyzed alkenylation of ketone with alkyne

Computational and Theoretical Chemistry

Reaction mechanism of the gas-phase pyrolysis of N – Acetylthiourea and N, N’–diacetylthiourea: A theoretical study based in density functional theory

Computational and Theoretical Chemistry

Structural insights and supramolecular description of Gliclazide and its Impurity F

Computational and Theoretical Chemistry

Toxic potential of Poly-hexamethylene biguanide hydrochloride (PHMB): A DFT, AIM and NCI analysis study with solvent effects

Computational and Theoretical Chemistry

Interaction of Fluorouracil drug with boron nitride nanotube, Al doped boron nitride nanotube and BC<sub>2</sub>N nanotube

Computational and Theoretical Chemistry

Adsorption and activation of CO<sub>2</sub> on a Au<sub>19</sub>Pt subnanometer cluster in aqueous environment

Computational and Theoretical Chemistry

Superalkali X<sub>3</sub>O (X = Li, Na, K) doped B<sub>12</sub>N<sub>12</sub> nano-cages as a new drug delivery platform for chlormethine: A DFT approach

Computational and Theoretical Chemistry

Editorial Board

Computational and Theoretical Chemistry

Structure, stability and properties of alternating boron-nitride nanotubes (BNNTs): A density functional theory calculations