Structural, electronic, and vibrational properties of Si(111)-2 x 1 from ab initio molecular dynamics

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Structural, electronic, and vibrational properties of Si(111)-2 x 1 from ab initio molecular dynamics

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Two-membered silicon rings on the dehydroxylated surface of silica

Ab initio molecular dynamics with a classical pressure reservoir: simulation of pressure-induced amorphization in a Si35H36 cluster

Ab initio simulation of phase transitions and dissociation of H2S at high pressure

Dangling bond defects at Si-SiO2 interfaces: atomic structure of the P(b1) center

The chemistry of water on alumina surfaces: reaction dynamics from first principles

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Energy Gap of Quantum Spin Glasses: A Projection Quantum Monte Carlo Study.

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Structural, electronic, and vibrational properties of Si(111)-2 x 1 from ab initio molecular dynamics

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