<div>Hello,</div>
<div>I am looking for a good example being able to demonstrate that first-principles calculation is useful in clarifying chemical reaction path and can practically help improve the yield of chemical reactions.</div>
<div>Any hints from you masters on this subject ? In particular, any reference about doing this using WIEN ? </div>
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<div>Sincerely,</div>
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<div>Tianjiao</div>