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Investigating the adsorption performance of CO<sub>2</sub>, SO<sub>2</sub>, NH<sub>3</sub> and CH<sub>4</sub> molecules on Sb<sub>3</sub>(TM)O<sub>6</sub> (TM = Sc, Ti, V, Cr, Mn, Fe, Ni, and Co) clusters for gas-sensing applications. [PDF]
Raza NZ, Majid A, Haider S, Alam K.
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Origin of the insulating phase and metal-insulator transition in the organic molecular solid <i>κ</i>-(BEDT-TTF)<sub>2</sub>Cu<sub>2</sub>(CN)<sub>3</sub>. [PDF]
Shin D +5 more
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Quantum chemical profiling of protein mutations via fragment-based DFT. [PDF]
Leyva A, Niazi MKK.
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How topology governs cation affinity: protonation and metal coordination in 1- and 9-azahomocubane. [PDF]
Adeli Z, Rouhani M, Sadeghi B.
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Low‐LUMO Pyrene‐Fused Azaacenes
Chemistry - A European Journal, 2014AbstractA series of pyrene‐fused azaacenes with four and six linearly fused rings that possess LUMO levels between −3.7 and −4.3 eV is reported. These LUMO values are remarkably lower than those typically observed for pyrene‐fused azaacenes, even for systems with sixteen linearly fused rings, and are comparable to those observed for state‐of‐the‐art n ...
Sandeep More, Aurelio Mateo-Alonso
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