Computational and Theoretical Chemistry

Trifluoromethyl anion: Generation, stability, and SNAr reactivity in crown ether complex analyzed by theoretical calculations

Publication date: December 2023Source: Computational and Theoretical Chemistry, Volume 1230Author(s): Gabryelle C. Marçal, Josefredo R. Pliego

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

Computational and Theoretical Chemistry

Density functional theory and quantum mechanics studies of 2D carbon nanostructures (graphene and graphene oxide) for Lenalidomide anticancer drug delivery

Publication date: December 2023Source: Computational and Theoretical Chemistry, Volume 1230Author(s): Avni Berisha

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

Computational and Theoretical Chemistry

Harmonic oscillator model of aromaticity (HOMA) in conjugated radicals and cations

Publication date: December 2023Source: Computational and Theoretical Chemistry, Volume 1230Author(s): Alice Mischie, Ana Maria Toader, Maria Cristina Buta, Fanica Cimpoesu

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

Computational and Theoretical Chemistry

Study on fire extinguishing mechanism of allophanate based on Monnex dry powder

Publication date: Available online 18 October 2023Source: Computational and Theoretical ChemistryAuthor(s): Yueying Guo, Zhenxiang Chang, Zhaoyang Tan

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

Computational and Theoretical Chemistry

Nitriles with exceptionally high proton affinity due to a C–N bond formation upon protonation

Publication date: Available online 20 October 2023Source: Computational and Theoretical ChemistryAuthor(s): Younes Valadbeigi, Tim Causon

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

Computational and Theoretical Chemistry

Isomeric Thiadiazole-xLi+(x = 1, 2) templates found to be efficient in search of potential H2 storage systems; a computational study

Publication date: Available online 20 October 2023Source: Computational and Theoretical ChemistryAuthor(s): Mrinal Kanti Dash, Santanab Giri, Gourisankar Roymahapatra

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

Computational and Theoretical Chemistry

Density functional theory study of the antioxidant activity of glutathione: Reaction with alloxan and its derivatives

Publication date: Available online 21 October 2023Source: Computational and Theoretical ChemistryAuthor(s): Rita Kakkar, Bharti Badhani, Mamta Bhandari

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

Computational and Theoretical Chemistry

The molecular structure of 4-substituted pyridine N-oxides–boron trifluoride triel bonded complexes: Peculiarities and regularities

Publication date: Available online 21 October 2023Source: Computational and Theoretical ChemistryAuthor(s): Ivan S. Lebedev, Natalya V. Belova, Nikita A. Viktorchuk, Nina I. Giricheva

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

Computational and Theoretical Chemistry

Editorial Board

Publication date: November 2023Source: Computational and Theoretical Chemistry, Volume 1229Author(s):

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

Computational and Theoretical Chemistry

Molecular modelling of Al24N24 nanocage for the chemical sensing of phosgene and mustard chemical warfare agents: First theoretical framework

Publication date: Available online 10 October 2023Source: Computational and Theoretical ChemistryAuthor(s): Hafiz Ali Rizwan, Muhammad Usman Khan, Abdul Hamid, Junaid Yaqoob, Riaz Hussain, Saeed Ahmed, Manawwer Alam

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

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Trifluoromethyl anion: Generation, stability, and S<sub>N</sub>Ar reactivity in crown ether complex analyzed by theoretical calculations

Computational and Theoretical Chemistry

Density functional theory and quantum mechanics studies of 2D carbon nanostructures (graphene and graphene oxide) for Lenalidomide anticancer drug delivery

Computational and Theoretical Chemistry

Harmonic oscillator model of aromaticity (HOMA) in conjugated radicals and cations

Computational and Theoretical Chemistry

Study on fire extinguishing mechanism of allophanate based on Monnex dry powder

Computational and Theoretical Chemistry

Nitriles with exceptionally high proton affinity due to a C–N bond formation upon protonation

Computational and Theoretical Chemistry

Isomeric Thiadiazole-xLi<sup>+</sup>(x = 1, 2) templates found to be efficient in search of potential H<sub>2</sub> storage systems; a computational study

Computational and Theoretical Chemistry

Density functional theory study of the antioxidant activity of glutathione: Reaction with alloxan and its derivatives

Computational and Theoretical Chemistry

The molecular structure of 4-substituted pyridine N-oxides–boron trifluoride triel bonded complexes: Peculiarities and regularities

Computational and Theoretical Chemistry

Editorial Board

Computational and Theoretical Chemistry

Molecular modelling of Al<sub>24</sub>N<sub>24</sub> nanocage for the chemical sensing of phosgene and mustard chemical warfare agents: First theoretical framework