Wolfram Koch

Max C. Holthausen

"Iikhemisti eziqhelanisiweyo ne-quantum mechanics ziya kuqhwabela izandla kwaye zizuze kakhulu kule ngcaciso ifundisayo, ecokisekileyo nebhalwe ngokucacileyo yethiyori esebenzayo yoxinaniso: isiseko sayo, iikhonsepthi, imigaqo, ukuphunyezwa, kunye nokusebenza kwizicelo ezahlukeneyo. Abasebenzisi be-DFT yesakhiwo, amandla, Ubalo lwepropathi yemolekyuli, kunye nophononongo lwendlela yokusabela, zikhokelwa kolona khetho lufanelekileyo lwezona ndlela zisebenzayo. UPaul von Ragué Schleyer "Umngxuma ocacileyo kwithala leencwadi lekhemisti elibaliweyo uzaliswe kakuhle yile ncwadi, ebonelela ngembono ebanzi nepragmatic ngalo mbandela.[...Ifanele] ngokufanelekileyo ibe yeyona nto ithandwayo kulo mbandela kubasebenzi abanolwazi abajonge ukusebenzisa i-DFT ukusombulula iingxaki zeekhemikhali." J. F. Stanton, J. Am. Ikhem. Soc. "Injongo yababhali kukukhokela ikhemisti ngokusebenzisa isiseko sethiyori kunye nemiba yobugcisa enxulumene ne-DFT kwinqanaba lethiyori ekulula ukuliqonda. Baphumelela ngokuncomekayo." P. C. H. Mitchell, Appl. I-Organomet. Ikhem. "Ababhali benze inkonzo egqwesileyo kuluntu lweekhemikhali. [...] IsiKhokelo seChemist kwi-Density Functional Theory yile nto kanye isihloko sicebisa ngayo. Kufuneka ibe ngumthombo oxabisekileyo wokuqonda kunye nolwazi kumachiza amaninzi asebenzisa iindlela ze-DFT zokusombulula. iingxaki zeekhemikhali." M. Kaupp, Angew. Ikhem.

ISikhokelo seChemist kwiThiyori eSebenzayo yoXinano