Computational and Theoretical Chemistry

Novel 2-D phosphorene-based drug delivery system for anti-HIV zidovudine drug to enhance the therapeutic effects: A first-principles based study

Publication date: November 2023Source: Computational and Theoretical Chemistry, Volume 1229Author(s): Sami Ullah, Waqas Akram, Muhammad Saad Mahmood, Nabeel Shazad, Muhammad Nauman Zahid, Javed Iqbal

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

Computational and Theoretical Chemistry

Understanding the chemical reactivity and biological properties of patellamides using theoretical and computational methods

Publication date: Available online 16 September 2023Source: Computational and Theoretical ChemistryAuthor(s): Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik

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

Computational and Theoretical Chemistry

Combined electrochemical, DFT/MD-simulation and hybrid machine learning based on ANN-ANFIS models for prediction of Doxorubicin drug as corrosion inhibitor for mild steel in 0.5 M H<sub>2</sub>SO<sub>4</sub> solution

Publication date: Available online 17 September 2023Source: Computational and Theoretical ChemistryAuthor(s): Fidelis Ebunta Abeng, Valentine Chikaodili Anadebe

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

Computational and Theoretical Chemistry

Machine Learning Estimation of Reaction Energy Barriers

Publication date: Available online 16 September 2023Source: Computational and Theoretical ChemistryAuthor(s): Hongchen Ji, Anita Rágyanszki, René A. Fournier

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

Computational and Theoretical Chemistry

Understanding the mechanism of thermal decomposition of benzoylformic acid

Publication date: Available online 20 September 2023Source: Computational and Theoretical ChemistryAuthor(s): Daniel Giraldo, Daniela Becerra, Silvia Quijano, Pablo Ruiz, Jairo Quijano, Jair Gaviria

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

Computational and Theoretical Chemistry

Novel insight on aromaticity enhancement of pyridone heterocycles using the anomeric effect-Schleyer hyperconjugation aromaticity: A DFT and NBO study

Publication date: Available online 13 September 2023Source: Computational and Theoretical ChemistryAuthor(s): Hamid Saeidian, Zohreh Mirjafary, Hossein Mahmoodian, Ali Abdoullah Kalaf Alnashi, Kazem Mahmoodzadeh

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

Computational and Theoretical Chemistry

Quantum chemical analysis of the molecular mechanism and selectivity of the 32CA reaction of nitrile oxides with 5-(ethylthio) furan-2(5H)-ones and N-substituted-2-azanorborn-5-ene

Publication date: Available online 13 September 2023Source: Computational and Theoretical ChemistryAuthor(s): Harun Abdullah, Ernest Opoku

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

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Novel 2-D phosphorene-based drug delivery system for anti-HIV zidovudine drug to enhance the therapeutic effects: A first-principles based study

Computational and Theoretical Chemistry

Understanding the chemical reactivity and biological properties of patellamides using theoretical and computational methods

Computational and Theoretical Chemistry

Combined electrochemical, DFT/MD-simulation and hybrid machine learning based on ANN-ANFIS models for prediction of Doxorubicin drug as corrosion inhibitor for mild steel in 0.5 M H<sub>2</sub>SO<sub>4</sub> solution

Computational and Theoretical Chemistry

Machine Learning Estimation of Reaction Energy Barriers

Computational and Theoretical Chemistry

Understanding the mechanism of thermal decomposition of benzoylformic acid

Computational and Theoretical Chemistry

Novel insight on aromaticity enhancement of pyridone heterocycles using the anomeric effect-Schleyer hyperconjugation aromaticity: A DFT and NBO study

Computational and Theoretical Chemistry

Quantum chemical analysis of the molecular mechanism and selectivity of the 32CA reaction of nitrile oxides with 5-(ethylthio) furan-2(5H)-ones and N-substituted-2-azanorborn-5-ene

Computational and Theoretical Chemistry

The influence of proton-donor solvent on [4+2] benzannulation reaction of dienal with tertiary enaminone

Computational and Theoretical Chemistry

Theoretical study of novel oxazine energetic compounds: enthalpy of formation, detonation performance, and sensitivity

Computational and Theoretical Chemistry

Does the dissociation of guaiacol family radical cations mimic their thermal decomposition?