Philippe Sautet

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Willi Auwärter1
Sebastian Stepanow1
David Ecija1
Harald Brune1
1Willi Auwärter
1Sebastian Stepanow
1David Ecija
1Harald Brune
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The methanol-to-olefin (MTO) process allows the conversion of methanol/dimethyl ether into olefins on acidic zeolites via the so-called hydrocarbon pool mechanism. However, the site and mechanism of formation of the first carbon-carbon bond are still a matter of debate. Here, we show that the Lewis acidic Al sites on the 110 facet of γ-Al2O3 can readily(More)
  • Saranyan Vijayaraghavan, Willi Auwärter, David Ecija, Knud Seufert, Stefano Rusponi, Torsten Houwaart +8 others
  • 2015
Magnetochemistry recently emerged as a promising approach to control addressable spin arrays on surfaces. Here we report on the binding, spatial ordering, and magnetic properties of Fe on a highly regular Co-tetraphenylporphyrin (Co-TPP) template and highlight how the Fe controls the magnetism of the Co centers. As evidenced by scanning tunneling microscopy(More)
We present a new software to easily perform QM:MM and QM:QM' calculations called QMX. It follows the subtraction scheme and it is implemented in the Atomic Simulation Environment (ASE). Special attention is paid to couple molecular calculations with periodic boundaries approaches. QMX inherits the flexibility and versatility of the ASE package: any(More)
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