DFT and solvent-phase insights into nitrosourea adsorption on AlN, GaN and their in-plane heterostructure (AlN/GaN) nanosheets. [PDF]
RSC AdvSaba TY +3 more
europepmc +1 more source
Feature-Driven Prediction of HOMO-LUMO Gaps in Transition Metal Complexes Using the SLEET Model: A SMILES-Based Transformer Framework [PDF]
Sheng-Hsuan Hung +5 more
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Quantum chemical profiling of protein mutations via fragment-based DFT. [PDF]
Front Mol BiosciLeyva A, Niazi MKK.
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Kinetically stabilized 1,3-diarylisobenzofurans and the possibility of preparing large, persistent isoacenofurans with unusually small HOMO–LUMO gaps [PDF]
Qian Liu, Glen P. Miller
openalex +1 more source
Charge-transfer interactions govern the trans influence and electron-induced bond activation in linear Au(i) complexes. [PDF]
RSC AdvAfaneh AT +4 more
europepmc +1 more source
A quantum chemical dataset of interacting molecular pairs for chemical reaction studies. [PDF]
J CheminformJang S, Na GS.
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Hybrid polythiophene-metal composites as promising sensing materials for chemical warfare agents and chlorofluorocarbons. [PDF]
RSC AdvYadav S, Yadav UB, Gupta M.
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Measuring HOMO/LUMO gap of explosive film at air interface using UV/Vis ATR.
, 2016 Darcie Farrow +8 more
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Density Functional Theory Analysis of Luteolin Molecular Structure and Spectrum. [PDF]
ACS OmegaZheng Y, Zhang Y, Wang Z, Zhang Y.
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Engineered MgO Nanoparticles with Tunable Electronic Signatures for Energy Applications. [PDF]
ACS OmegaKurban M, Polat C, Serpedin E, Kurban H.
europepmc +1 more source