Ultrasound-assisted synthesis of benzazole-based imidate derivatives: a DFT investigation of the thermodynamic stability and electronic properties of the synthesized products. [PDF]
RSC AdvAhmadi Y, Nematpour M, Qasemnazhand M.
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A Novel NPT Thermodynamic Integration Scheme to Derive Rigorous Gibbs Free Energies for Crystalline Solids. [PDF]
J Chem Theory ComputDe Witte KLK +4 more
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Nitrogen Fixation by MoSn<sub>3</sub> and MoSn<sub>5</sub> Clusters. [PDF]
ACS OmegaSalazar-Barrientos JI +4 more
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A Theoretical Approach to the Effect of Substrate Engineering on Hydrogen-Metal Surface Coverage in Ir-Pt Nanocatalysts for Water Electrolysis. [PDF]
ACS OmegaTaherkhani F, Mauss F.
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Review of the Applications of Density Functional Theory Calculations in Lithium-Sulfur Batteries. [PDF]
MoleculesYu A +5 more
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Design of Highly Sensitive NO<sub>2</sub> Gas Sensors Based on Boron Nitride and Aluminum Nitride Two-Dimensional Materials: A DFT-Based Study. [PDF]
Nanomaterials (Basel)Al-Seady MA +3 more
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Structural modifications of abietic acid and a computational protocol to predict their compatibility in different environments. [PDF]
RSC AdvMacedo J +19 more
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DFT computational insight into the catalytic dehydrogenation of formic acid for H<sub>2</sub> production over Cr-doped C<sub>20</sub> fullerene: Cr-H active center and high selectivity mechanism. [PDF]
RSC AdvXu J, Feng A, Yuan S, Zhou H, Zhang D.
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Thermodynamic Preference Between Deprotonation Pathways in Boronic Acid-Based Proteasome Inhibitors: Insights from a DFT Study. [PDF]
Pharmaceuticals (Basel)Toshev N +4 more
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Unlocking the potential of p-block single-atom anchored on the MXene electrocatalyst surface for efficient CO<sub>2</sub> reduction. [PDF]
Nanoscale AdvGupta A, Ramasamy S.
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