Computational and Theoretical Chemistry

Comparative DFT study of americium and europium complexation with 2,9-bis(1,2-diazin-3-yl)-1,10-phenanthroline ligand in gas phase

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): Jaanus Burk, Lauri Sikk, Kaido Tämm, Peeter Burk

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Potential application of some metal decorated AlP nano-sheet for detection of boron trichloride

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): Mustafa M. Kadhim, Ghufran Sh. Jassim, Rasha Fadhel Obaid, Taleeb Zedan Taban, Haider A. Almashhadani, Safa K. Hachim, Saroj Sharma

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Unravelling the adsorption performance of BN, AlN, GaN and InN 2D nanosheets towards the ciclopirox, 5-fluorouracil and nitrosourea for anticancer drug delivery motive: A DFT-D with QTAIM, PCM and COSMO investigations

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): Tanvir Ahmed, Md. Aminur Rahman, Rafiqul Islam, Afiya Akter Piya, Siraj Ud Daula Shamim

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Editorial Board

Publication date: July 2022Source: Computational and Theoretical Chemistry, Volume 1213Author(s):

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

The Chemical Thermodynamics and Diamagnetism of n-Alkanes. Calculations up to n-C110H222 from Quantum Chemical Computations and Experimental Values

Publication date: Available online 30 June 2022Source: Computational and Theoretical ChemistryAuthor(s): Gérard Audran, Jean-Patrick Joly, Sylvain R.A. Marque, Didier Siri, Maurice Santelli

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

The effect of molecular decoration on formation of curved and twisted graphene

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): Fatih Ahmet Celik, Koray Koksal, Engin Yilmaz

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Spectroscopic features and electronic properties on tetrazole-based energetic cocrystals under external electric field

Publication date: Available online 3 July 2022Source: Computational and Theoretical ChemistryAuthor(s): Wenxin Xia, Renfa Zhang, Xiaosong Xu, Peng Ma, Congming Ma

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Adsorption of CO2, H2O, H2S, NH3 and NO2 on germanane nanosheet—A density functional study

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): V. Kannan, V. Ganesan, V. Vijayakumar

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Comparative DFT study of americium and europium complexation with 2,9-bis(1,2-diazin-3-yl)-1,10-phenanthroline ligand in gas phase

Computational and Theoretical Chemistry

Potential application of some metal decorated AlP nano-sheet for detection of boron trichloride

Computational and Theoretical Chemistry

Unravelling the adsorption performance of BN, AlN, GaN and InN 2D nanosheets towards the ciclopirox, 5-fluorouracil and nitrosourea for anticancer drug delivery motive: A DFT-D with QTAIM, PCM and COSMO investigations

Computational and Theoretical Chemistry

Editorial Board

Computational and Theoretical Chemistry

The Chemical Thermodynamics and Diamagnetism of <em>n</em>-Alkanes. Calculations up to <em>n</em>-C<sub>110</sub>H<sub>222</sub> from Quantum Chemical Computations and Experimental Values

Computational and Theoretical Chemistry

The effect of molecular decoration on formation of curved and twisted graphene

Computational and Theoretical Chemistry

Spectroscopic features and electronic properties on tetrazole-based energetic cocrystals under external electric field

Computational and Theoretical Chemistry

Adsorption of CO<sub>2</sub>, H<sub>2</sub>O, H<sub>2</sub>S, NH<sub>3</sub> and NO<sub>2</sub> on germanane nanosheet—A density functional study

Computational and Theoretical Chemistry

Reactive Molecular Dynamics and DFT Simulations of FTDO Explosive

Computational and Theoretical Chemistry

Laser cooling and electronic structure studies of BaI Molecule