General potential-energy function for H/Ni and dynamics calculations of surface diffusion, bulk diffusion, subsurface-to-surface transport, and absorption.
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Biomedical subjects
DG Truhlar
Publications and source records attributed to DG Truhlar.
Surface diffusion of H on Ni(100): Interpretation of the transition temperature.
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Stationarity principle for quantum-mechanical resonance states.
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Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory.
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Quantum mechanical calculations of vibrational population inversion in chemical reactions: Numerically exact L2-amplitude-density study of the H2Br reactive system.
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Pseudochannel approach to scattering problems: The calculation of coupling elements from ground-state expectation values.
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Collapsed close-coupling method: A systematic alternative to the multichannel optical potential for solutions of the Schrödinger equation in a truncated subspace.
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Erratum: Collapsed close coupling method: A systematic alternative to the multichannel optical potential for solutions of the Schrödinger equation in a truncated subspace
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