Professor John Simmie

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$Using MKL, the Intel Math Kernel Library (v10.2.1.017) - ICHEC$

$Using MKL, the Intel Math Kernel Library (v11.0.0.079) - ICHEC$

High accuracy methods Expensive (2007: 68,400 h; 2,850 jobs) eg TS for butanol + HO•21. 1 st geometry 2h2. Frequencies 1h3. 2 nd geometry 4d4. Single point energy 8d 4h5. ditto 10h6. ditto 18h Total circa 13 days7 ‘heavy atoms’ICHEC seminar 2008 10
AlphaBetaC1CC-CC 179.1° imaginaryfrequency CC-CO -63.7° 2215cm ‐1 CC-OH -172.1°GammaC1CC-CC 172.6° i 2132cm ‐1CC-CO -56.0°CC-OH 165.1°C1CC-CC 168.2° i 2003cm ‐1CC-CO 75.8°CC-OH 64.8°
Page 1 and 2: Marie Curie Transfer of Knowledge(2
Page 3 and 4: Totally reliant on combustible fuel
Page 5 and 6: Virtual internal combustion engine/
Page 7 and 8: H • + O 2 = O + • OHO + H 2 = H
Page 9: ICHEC seminar 2008 9
Page 13 and 14: Pre‐reac7oncomplex Post‐reac7on
Page 15 and 16: Rolls Royce Canada 60 MW turbines f
Page 17 and 18: New COST ActionEuropean Cooperation
Page 19: “Computers are useless.They can o

Professor John Simmie

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