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¿ÎÌ⣺Ab initio simulations of catalytic transformation of biomass-derived molecules to building blocks of industrial interest
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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¡£
ÉêÇëÕßÌõ¼þ£ºÉêÇëÕßÐè»ñµÃ»¯Ñ§£¬ÎïÀí»òÕß²ÄÁÏ¿ÆѧµÄ˶ʿÎÄƾ£¬Ðè¶ÔÓÚÓ¦ÓÃÄ£Äâ·½·¨½â¾ö¹¤ÒµÒÔ¼°¿ÆѧÎÊÌâ¸ÐÐËȤ¡£Èô֮ǰÓйýÄ£Äâ»òÕßµçÄÔ±à³Ì¾­ÑéµÄÎÞÒÉÊÇÒ»¸ö¼Ó·ÖÏµ«²¢²»ÊDZØÒªÌõ¼þ¡£ÉêÇëÕßÒ²ÐèÒªÓÐÓÅÐãµÄÓ¢ÓïÊéдÒÔ¼°¿ÚÍ·½»Á÷ÄÜÁ¦£¬ÉÆÓÚÔÚ¶ÀÁ¢¹¤×÷µÄͬʱÓ־߱¸ÓëËûÈ˺Ï×÷½»Á÷µÄÄÜÁ¦¡£Èç¹ûÉêÇëÕßͬʱ»¹Äܹ»Ê¹Ó÷¨ÓÄǽ«¸üºÃ¡£
Àï°º¸ßʦÔÚʹÓÃDFTÄ£Äâ·Ç¾ùÏà´ß»¯·´Ó¦Ò»Ö±ÓÐ×ŷḻµÄ¾­Ñ飬²¢ÇÒÕýÔÚ¿ª·¢Ò»ÏîÃèÊöÈܼÁ/´ß»¯±íÃæµÄз½·¨¡£ÕâËù¶¥¼âµÄ·¨¹ú´óѧ×øÂäÔÚ·¨¹úÄϲ¿£¨UNESCO Heritage Site£©£¬ÊÇÒ»Ëù¹ú¼ÊÈϿɵĴ߻¯ÖÐÐÄ¡£
ÔÚ·¨¹ú£¬²©Ê¿Äܹ»ÔÚÈýÄê±ÏÒµ²¢ÇÒ²¢²»ÐèÒªÓнÌѧÈÎÎñ¡£ÈýÄêµÄ¹¤×÷ºÏͬ°üº¬·¨¹úÉç»á¸£Àû£¨»ù±¾½¡¿µ±£ÏÕ£¬¹¤×÷±£Ïյȣ©¡£
ÈçÈô¸ÐÐËȤ£¬Çë·¢ËÍÄãµÄÉêÇ루°üÀ¨Ò»Ò³²ûÊöÄãÑо¿ÐËȤµÄmotivation letter£¬ÄãµÄ¼òÀú£¬ÒÔ¼°ÖÁÉÙÁ½Î»referencesµÄÁªÏµ·½Ê½£©ÖÁ£ºDr. Carine Michel (carine.michel@ens-lyon.fr)¡£ ¿¼Âǵ½Èëѧʱ¼ä½«½ü£¬ÎÒÃÇ»áÓÅÏÈ¿¼ÂÇÄܹ»¾¡ÔçÈëѧµÄÉêÇëÈË¡£
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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