Frontiers | Mending Experimental Data with Computational Thermochemistry

Mending Experimental Data with Computational Thermochemistry

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ORIGINAL RESEARCH

Published on 30 Jul 2024

Theoretical study of the antioxidant mechanism and structure-activity relationships of 1,3,4-oxadiazol-2-ylthieno[2,3-d]pyrimidin-4-amine derivatives: a computational approach

Ahmed H. Bakheit
Tanveer A. Wani
Abdulrahman A. Al-Majed
Hamad M. Alkahtani
Manal M. Alanazi
Fahad Rubayyi Alqahtani
Seema Zargar

Theoretical study of the antioxidant mechanism and structure-activity relationships of 1,3,4-oxadiazol-2-ylthieno[2,3-d]pyrimidin-4-amine derivatives: a computational approach

doi 10.3389/fchem.2024.1443718

1,135 views

ORIGINAL RESEARCH

Accepted on 12 Jun 2024

Numerical Simulation of Superheated Steam Flow and Heat Transfer in Balanced Dual-string Steam Injection

Qiuying Du
Mingzhong Li
Yunlong Zhao
Jinming Dai
Mingkai Liu
Chuxiao Miao

doi 10.3389/fphy.2024.1382623

203 views

ORIGINAL RESEARCH

Published on 20 Nov 2023

Generation of an accurate CCSD(T)/CBS data set and assessment of DFT methods for the binding strengths of group I metal–nucleic acid complexes

Briana T. A. Boychuk
Sarah P. Meyer
Stacey D. Wetmore

Generation of an accurate CCSD(T)/CBS data set and assessment of DFT methods for the binding strengths of group I metal–nucleic acid complexes

doi 10.3389/fchem.2023.1296787

1,242 views

ORIGINAL RESEARCH

Published on 03 Oct 2023

The influence of substituents in governing the strength of the P–X bonds of substituted halophosphines R1R2P–X (X = F and Cl)

Robert J. O’Reilly
Amir Karton

The influence of substituents in governing the strength of the P–X bonds of substituted halophosphines R1R2P–X (X = F and Cl)

doi 10.3389/fchem.2023.1283418

1,893 views

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