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First-principles thermochemical properties of hexagonal and cubic phase BaMnO3

- Ghose, Krishna K., Bayon, Alicia, Page, Alister J.

Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic-type reactions

- Waite, Simone L., Karton, Amir, Chan, Bun, Page, Alister J.

Electronic structure and high-temperature thermochemistry of BaZrO₃₋δ perovskite from first-principles calculations

- Ghose, Krishna K., Bayon, Alicia, Hinkley, Jim, Page, Alister J.

Friedman method kinetic analysis of CaO-based sorbent for high-temperature thermochemical energy storage

- Fedunik-Hofman, Larissa, Bayon, Alicia, Hinkley, James, Lipiński, Wojciech, Donne, Scott W.

Quantum chemical investigation of the growth and chemistry of graphene

- Mitchell, Izaac

Air pollutants formed in thermal decomposition of folpet fungicide under oxidative conditions

- Chen, Kai, Mackie, John C., Kennedy, Eric M., Dlugogorski, Bogdan Z.

Ab initio and DFT cation affinity study of selected neurosteroids

- Morrison, Anthony A., Paul, Mitchell C., Parsons, Carl H., Calford, Mike B., von Nagy-Felsobuki, Ellak I.

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