Computational and Theoretical Chemistry

DFT Investigation of a Zn-Doped Carbon Nanocone for the Drug Delivery of Methylated Aspirins

Publication date: Available online 5 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Ali Ghasemi Gol, Jafar Akbari, Mehdi Khalaj, Seyed Mahmoud Mousavi-Safavi, Sahar Esfahani, Nasrin Farahan

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

Computational and Theoretical Chemistry

Chemical Fixation of CO<sub>2</sub> with Epoxides Catalyzed by DBO as Activator for the LiI Promoted System: A Theoretical Study

Publication date: Available online 6 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Worku Derjew, Teshome Abute, Sintayehu Berhanu, Teshome Mender

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

Computational and Theoretical Chemistry

A Ratiometric Fluorescent Probe 4-(benzothiazol-2-yl)-2-hydroxy Benzaldehyde for Detecting Malononitrile: Theoretical Investigation on the ICT and ESIPT Mechanism

Publication date: Available online 6 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Xiumin Liu, Jiarui Liu, Junjie Jiang, Yi Wang

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

Computational and Theoretical Chemistry

Interfacial Structure and Dynamics of Dihydroxybenzene Isomers Influenced by the Inter-Intra Molecular Interaction of Substituents

Publication date: Available online 7 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Anggon Barua, Md Samiur Rahman, Arindam Sannyal, Md Sharif Khan, Sharifa Faraezi

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

Computational and Theoretical Chemistry

The Cd-decorated AlN nanotube as a potential chemical sensor for chloropicrin: DFT studies

Publication date: Available online 9 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Mustafa M. Kadhim, Zainab Talib Abed, Rusal Rayid, Sallal A.H. Abdullaha, Ali Majdi, Ahmed Mahdi Rheima, Safa K. Hachim

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

Computational and Theoretical Chemistry

Improving the DFT computational accuracy for CO activation on Fe surfaces by Bayesian error estimation functional with van der Waals correlation

Publication date: January 2023Source: Computational and Theoretical Chemistry, Volume 1219Author(s): Zhichao Wu, Zhe Li, Yongxiu Li, Yuhua Zhang, Jinlin Li

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

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

DFT Investigation of a Zn-Doped Carbon Nanocone for the Drug Delivery of Methylated Aspirins

Computational and Theoretical Chemistry

Chemical Fixation of CO<sub>2</sub> with Epoxides Catalyzed by DBO as Activator for the LiI Promoted System: A Theoretical Study

Computational and Theoretical Chemistry

A Ratiometric Fluorescent Probe 4-(benzothiazol-2-yl)-2-hydroxy Benzaldehyde for Detecting Malononitrile: Theoretical Investigation on the ICT and ESIPT Mechanism

Computational and Theoretical Chemistry

Interfacial Structure and Dynamics of Dihydroxybenzene Isomers Influenced by the Inter-Intra Molecular Interaction of Substituents

Computational and Theoretical Chemistry

The Cd-decorated AlN nanotube as a potential chemical sensor for chloropicrin: DFT studies

Computational and Theoretical Chemistry

Improving the DFT computational accuracy for CO activation on Fe surfaces by Bayesian error estimation functional with van der Waals correlation

Computational and Theoretical Chemistry

Quantum chemistry of cocaine and its isomers II: spectroscopy

Computational and Theoretical Chemistry

Applying the Born-Mayer model to describe the physicochemical properties of FLiNaK ternary melt

Computational and Theoretical Chemistry

Adsorption behaviors of the Sc<sub>2</sub>C(OH)<sub>2</sub> monolayer for small gas molecules: A first-principles study

Computational and Theoretical Chemistry

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