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‘While ab initio prediction is clearly the most difficult, it is arguably the most useful approach.’
‘It is likely that the ab initio approaches will help reduce some of the limitations of comparative modeling.’
‘The first ab initio candidates will be selected by the middle of next month.’
‘Through this process, we can develop new techniques for applying ab initio methods and begin to predict when these new techniques will be necessary.’
‘We start by presenting results obtained through ab initio calculations for uniformly charged graphene layers, semiconducting and metallic carbon nanotubes.’