Computational and Theoretical Chemistry

Structure and conformational dynamics of cyclobutanecarboxaldehyde in the ground electronic state

Publication date: Available online 19 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Vadim.A. Bataev, Sergey S. Styopin

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

Computational and Theoretical Chemistry

High drug carrying efficiency of boron-doped Triazine based COF toward anti-cancer tegafur; a theoretical perspective

Publication date: Available online 15 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Abdulrahman Allangawi, Hasnain Sajid, Khurshid ayub, Mazhar Amjad Gilani, Mohammed Salim Akhter, Tariq Mahmood

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

Computational and Theoretical Chemistry

Inter-configuration fluctuation for 5<em>f</em> electrons in uranium hexafluoride: A many-body study

Publication date: Available online 12 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Ru-song Li, Zhi-yong Liu, Yuan-ming Wang, Sheng Li, Pei-jun Zhang, Ze-lin Cao

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

Computational and Theoretical Chemistry

Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A Density Functional Theory study

Publication date: Available online 10 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Mohsen Doust Mohammadi, Hewa Y. Abdullah, George Biskos, Somnath Bhowmick

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

Computational and Theoretical Chemistry

Choloromethane and bromomethane adsorption studies on hex-star phosphorene nanoribbon – A DFT insight

Publication date: January 2023Source: Computational and Theoretical Chemistry, Volume 1219Author(s): M.S. Jyothi, V. Nagarajan, R. Chandiramouli

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

Computational and Theoretical Chemistry

Efficiency of C = Se as hydrogen bond acceptor in controlling regioselective amination of 5,7-dinitroquinazoline-4-selenone: Quantum mechanical, AIM and docking analysis by density functional method

Publication date: January 2023Source: Computational and Theoretical Chemistry, Volume 1219Author(s): Amanjot, Raj Kumar, Amritpal Singh, Surender Kumar, Amrit Singh, Amandeep Saroa, Vivek, Kulvinder Singh

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

Computational and Theoretical Chemistry

Atoms in molecules theory, electrostatic potential surface and frontier molecular orbital analyses on water multimers and pyridine – Water hydrogen bonded complexes

Publication date: January 2023Source: Computational and Theoretical Chemistry, Volume 1219Author(s): T. Sangeetha, R. Sahana, P. Mounica, A. Elangovan, R. Shanmugam, G. Arivazhagan

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

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Structure and conformational dynamics of cyclobutanecarboxaldehyde in the ground electronic state

Computational and Theoretical Chemistry

High drug carrying efficiency of boron-doped Triazine based COF toward anti-cancer tegafur; a theoretical perspective

Computational and Theoretical Chemistry

Inter-configuration fluctuation for 5<em>f</em> electrons in uranium hexafluoride: A many-body study

Computational and Theoretical Chemistry

Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A Density Functional Theory study

Computational and Theoretical Chemistry

Choloromethane and bromomethane adsorption studies on hex-star phosphorene nanoribbon – A DFT insight

Computational and Theoretical Chemistry

Efficiency of C = Se as hydrogen bond acceptor in controlling regioselective amination of 5,7-dinitroquinazoline-4-selenone: Quantum mechanical, AIM and docking analysis by density functional method

Computational and Theoretical Chemistry

Atoms in molecules theory, electrostatic potential surface and frontier molecular orbital analyses on water multimers and pyridine – Water hydrogen bonded complexes

Computational and Theoretical Chemistry

DFT study about capturing of toxic sulfur gases over cyclic tetrapyrrole

Computational and Theoretical Chemistry

An in-silico study to gain a comprehensive understanding of the effects of glucosylation on quercetin properties

Computational and Theoretical Chemistry

Effect of neutron irradiation on structure and decomposition of α-RDX: A ReaxFF molecular dynamics study