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²©Ê¿¾ßÌåÃèÊö£ºÀï°º¸ßʦ¼ÆË㻯ѧʵÑéÊÒCarine MichelÀÏʦ¿ÎÌâ×éÕÐÊÕÒ»Ãû²©Ê¿£¬´Ë²©Ê¿ÏîÄ¿ÓëË÷¶ûάÖйúE2P2ʵÑéÊÒÒÔ¼°·¨¹úUniversity of PoitiersÓнôÃܺÏ×÷¡£´Ë¿ÎÌâÄ¿µÄÔÚÓÚʹÓÃDFTÒÔ¼°ÆäËû¼¼Êõ£¨kinetic monte carlo, »ùÓÚÁ¦³¡µÄ´ß»¯¼Á-ÈܼÁÌåϵ±íÃæÃèÊö¼¼Êõ£©À´ÎªÉúÎïÖÊÀ´Ô´µÄ·Ö×ӵĴ߻¯×ª»¯ÌṩÉî¶ÈµÄÀí½â£¬ÒԴ˽¨Á¢·ûºÏ¹¤ÒµÐËȤµÄÄ£¿é¡£ÎÒÃǽ«Í¬Ê±Ñо¿²¢±È½ÏÔØÌå½ðÊô´ß»¯¼ÁÒÔ¼°¾ùÏà´ß»¯¼Á¡£´ËÄ£ÄâÑо¿ÓëʵÑ鲿·ÖÒÔ¼°¹¤Òµ²¿·ÖºÏ×÷½ôÃÜ£¬ °üÀ¨ÔÚÉϺ£µÄË÷¶ûά¹«Ë¾¡£
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Selected References :
R. R¨¦ocreux and C. Michel, ¡°Rational Design of Heterogeneous Catalysts for Biomass Conversion¨C
inputs from computational chemistry,¡± Curr. Opin. Green Sus. Chem., vol. 10, pp. 51¨C59, 2018.
S. N. Steinmann, P. Sautet, and C. Michel, ¡°Solvation free energies for periodic surfaces:
comparison of implicit and explicit solvation models,¡± Phys. Chem. Chem. Phys., vol. 18, no. 46, pp.
31850¨C31861, 2016.
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