DENSITY-FUNCTIONAL THEORY; IN-SITU RAMAN; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; EVANS-POLANYI RELATION; WAVE BASIS-SET; TRANSITION-METAL; HETEROGENEOUS CATALYSIS; LASER RAMAN; QUANTITATIVE-DETERMINATION
JOURNAL OF PHYSICAL CHEMISTRY C, v.113, no.36, pp.16083 - 16093
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