Adsorption and sensing detection of WTe2 sensors for SF6 decomposed gases of gas insulated switchgear
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Mesalamine drug recognition by ZnO nanosheet based on the B3LYP, M06, and B97D density functionals
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Exploring thermal cluster cumulant approaches for the finite temperature electronic structure problem
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Foreword to special issue on the 13th international conference on relativistic effects in heavy-element chemistry and physics (REHE-2022) held in Assisi, Italy
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Modification of WS2 by transition metal atoms (V and Cr) for dissolved gas adsorption in transformer oil: a DFT computational study
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Equilibrium values for the Ge-H bond length and equilibrium structures of germyl bromide and germyl iodide
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Signatures of ‘Entanglement Transitions’ in a frustrated 4-spin plaquette system with multi-spin interactions
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Theoretical study on the fluorescence quenching mechanism of dimethylcarbamate-based dyes
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Insights into oxygen-substituted hydrogen bonding effects and ESIPT processes for 3,7-dihydroxy-4-oxo-2-phenyl-chroman-8-carbaldehyde fluorophores: a computational study
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Conformational analyses of Xanthan gum polymer: experimental, molecular dynamics and quantum mechanical studies
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