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Structures, energetics, and infrared spectra of the cationic monomethylamine clusters

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0 Published in 2019 at "Chemical Physics"

DOI: 10.1016/j.chemphys.2019.04.002

Abstract: Abstract The structures, energetics, and infrared spectra of the cationic monomethylamine clusters (MMA)n+ were studied using quantum chemical calculations. The results reveal the preference of the formation of proton-transferred CH3NH3+-NH2CH2 ion-radical contact pair structure via… read more here.

Keywords: monomethylamine clusters; energetics infrared; cationic monomethylamine; infrared spectra ... See more keywords

Structures and energetics of low-index stoichiometric BiPO4surfaces

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0 Published in 2019 at "CrystEngComm"

DOI: 10.1039/c9ce00810a

Abstract: Four low-index surfaces of monazite BiPO4in the Wulff shape are investigated. read more here.

Keywords: index stoichiometric; low index; structures energetics; stoichiometric bipo4surfaces ... See more keywords

Neural-network interatomic potential for grain boundary structures and their energetics in silicon

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0 Published in 2020 at "Physical Review Materials"

DOI: 10.1103/physrevmaterials.4.014605

Abstract: Artificial neural-network (ANN) interatomic potentials for simulating atomic structures and energetics of grain boundaries (GBs) in silicon were constructed and integrated into structural optimization and molecular dynamics (MD) algorithms. A training dataset including various atomic… read more here.

Keywords: network interatomic; structures energetics; neural network; interatomic potential ... See more keywords