Computational and Theoretical Chemistry
Latest Publications

TOTAL DOCUMENTS

3962

(FIVE YEARS 876)

H-INDEX

(FIVE YEARS 11)

Published By Elsevier

2210-271x

Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

DFT study of 2D graphitic carbon nitride based preferential targeted delivery of levosimendan, a cardiovascular drug

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2021.113584 ◽

2022 ◽

Vol 1209 ◽

pp. 113584

Author(s):

Qaba Qusain Afzal ◽

Javeria Rafique ◽

Kinza Jaffar ◽

Mehvish Perveen ◽

Javed Iqbal ◽

...

Keyword(s):

Targeted Delivery ◽

Carbon Nitride ◽

Graphitic Carbon ◽

Cardiovascular Drug ◽

Graphitic Carbon Nitride ◽

Dft Study

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Competitive nuclear quantum effect and H/D isotope effect on torsional motion of H2O2: An ab initio path integral molecular dynamics study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2021.113542 ◽

2022 ◽

Vol 1208 ◽

pp. 113542

Author(s):

Taro Udagawa ◽

Kazuaki Kuwahata ◽

Masanori Tachikawa

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Isotope Effect ◽

Path Integral ◽

Quantum Effect ◽

Torsional Motion

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Targeting renin receptor for the inhibition of renin angiotensin aldosterone system: An alternative approach through in silico drug discovery

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2021.113541 ◽

2022 ◽

Vol 1208 ◽

pp. 113541

Author(s):

Lakshmanan Loganathan ◽

Beena Briget Kuriakose ◽

Eva Lobelle Sampayan ◽

Karthikeyan Muthusamy

Keyword(s):

Drug Discovery ◽

In Silico ◽

Renin Angiotensin Aldosterone System ◽

Renin Angiotensin ◽

Alternative Approach

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First-principles screening in Cu-embedded PtSe2 monolayer as a potential gas sensor upon CO and HCHO in dry-type transformers

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2021.113586 ◽

2022 ◽

pp. 113586

Author(s):

Haiming Wang ◽

Hailong Wu ◽

Hao Cui

Keyword(s):

Gas Sensor ◽

First Principles

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Lithium complexes of doped phosphorene nanoflakes with aluminum, silicon and sulfur

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2022.113599 ◽

2022 ◽

pp. 113599

Author(s):

Cesar Gabriel Vera de la Garza ◽

Luis Daniel Solis Rodriguez ◽

Serguei Fomine ◽

Wilmer E. Vallejo Narváez

Keyword(s):

Lithium Complexes ◽

Aluminum Silicon

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Steric paths in confined hydrogen molecule inside carbon nanorings and fullerenes

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2022.113590 ◽

2022 ◽

pp. 113590

Author(s):

F. Ghanavati ◽

S.M. Azami

Keyword(s):

Hydrogen Molecule ◽

Carbon Nanorings

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Group13 Monohalides [AX (A=B, Al, Ga, In; X= Halogens)] as Alternative Ligands for Carbonyl in Organometallics: Electronic Structure and Bonding Analysis

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2021.113587 ◽

2022 ◽

pp. 113587

Author(s):

Francisxavier Paularokiadoss ◽

Thayalaraj Christopher Jeyakumar ◽

Renjith Thomas ◽

Alagan Sekar ◽

D. Bhakiaraj

Keyword(s):

Electronic Structure ◽

Bonding Analysis ◽

Structure And Bonding

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Theoretical studies of the reactions of methyl radical with dimethyl ether and 1,2-ethanediol

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2021.113538 ◽

2022 ◽

Vol 1207 ◽

pp. 113538

Author(s):

Pengzhen Tian ◽

Gai Shi

Keyword(s):

Dimethyl Ether ◽

Theoretical Studies ◽

Methyl Radical

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Mechanism of Diethylamine/DBU-Catalyzed Cycloaddition of Azides to Unsaturated Aldehydes: A Quantum Mechanical Investigation

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2022.113593 ◽

2022 ◽

pp. 113593

Author(s):

M. Abd Al-Hakim Badawi

Keyword(s):

Quantum Mechanical ◽

Unsaturated Aldehydes ◽

Mechanical Investigation

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Minima on the (C6H6)•+ radical cation potential energy surface: A DFT exploration

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2022.113588 ◽

2022 ◽

pp. 113588

Author(s):

Kiew S. Kharnaior ◽

R.H. Duncan Lyngdoh

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Radical Cation ◽

Energy Surface

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Computational and Theoretical ChemistryLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Elsevier

DFT study of 2D graphitic carbon nitride based preferential targeted delivery of levosimendan, a cardiovascular drug

Competitive nuclear quantum effect and H/D isotope effect on torsional motion of H2O2: An ab initio path integral molecular dynamics study

Targeting renin receptor for the inhibition of renin angiotensin aldosterone system: An alternative approach through in silico drug discovery

First-principles screening in Cu-embedded PtSe2 monolayer as a potential gas sensor upon CO and HCHO in dry-type transformers

Lithium complexes of doped phosphorene nanoflakes with aluminum, silicon and sulfur

Steric paths in confined hydrogen molecule inside carbon nanorings and fullerenes

Group13 Monohalides [AX (A=B, Al, Ga, In; X= Halogens)] as Alternative Ligands for Carbonyl in Organometallics: Electronic Structure and Bonding Analysis

Theoretical studies of the reactions of methyl radical with dimethyl ether and 1,2-ethanediol

Mechanism of Diethylamine/DBU-Catalyzed Cycloaddition of Azides to Unsaturated Aldehydes: A Quantum Mechanical Investigation

Minima on the (C6H6)•+ radical cation potential energy surface: A DFT exploration

Computational and Theoretical Chemistry
Latest Publications