First-principles molecular-dynamics simulations for neutral p-chloranil and its radical anion.
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Biomedical subjects
PE Blöchl
Publications and source records attributed to PE Blöchl.
Ab initio molecular-dynamics study of diffusion and defects in solid Li3N.
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Projector augmented-wave method.
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Improved tetrahedron method for Brillouin-zone integrations.
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Adsorption and scanning-tunneling-microscope imaging of benzene on graphite and MoS2.
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First-principles calculations of self-diffusion constants in silicon.
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First-principles calculations of hyperfine parameters.
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Native defects and self-compensation in ZnSe.
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Adiabaticity in first-principles molecular dynamics.
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Phase boundary of superconducting networks: A new approximation scheme.
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First-principles calculations of diffusion coefficients: Hydrogen in silicon.
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Generalized separable potentials for electronic-structure calculations.
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