Wolfram Koch

Max C. Holthausen

"Osokhemisi abajwayelene ne-quantum mechanics evamile bazoshayela ihlombe futhi bazuze kakhulu kulokhu kuchazwa okufundisayo, okuphelele futhi okubhalwe ngokucacile kwethiyori yokusebenza kwe- density functional: isisekelo sayo, imiqondo, imigomo, ukuqaliswa, nokusebenza ezinhlotsheni ezihlukahlukene. Abasebenzisi be-DFT besakhiwo, amandla, kanye nezibalo zezakhiwo zamangqamuzana, kanye nezifundo zendlela yokusabela, ziqondiswa ekukhetheni okuphelele kwezindlela eziphumelela kakhulu. Wenze kahle!" U-Paul von Ragué Schleyer "Imbobo egqamile emtapweni wezincwadi wosokhemisi wekhompyutha igcwaliswe kahle yile ncwadi, ehlinzeka ngombono obanzi futhi osebenzayo walesi sihloko.[...Kufanele] kube umbhalo oyintandokazi kule ndaba kubasebenzi bomsebenzi. abahlose ukusebenzisa i-DFT ukuxazulula izinkinga zamakhemikhali." J. F. Stanton, J. Am. I-Chem. I-Soc. "Inhloso yababhali ukuqondisa usokhemisi ngezici eziyisisekelo zethiyori nezihlobene zobuchwepheshe ze-DFT ezingeni letiyori eliqondakala kalula. Baphumelela ngendlela encomekayo." P. C. H. Mitchell, Appl. I-Organomet. I-Chem. "Ababhali benze umsebenzi omuhle kakhulu emphakathini wamakhemikhali. [...] I-Chemist's Guide to Density Functional Theory yilokho kanye isihloko esikusikiselayo. Kufanele kube umthombo obalulekile wokuqonda nolwazi kosokhemisi abaningi abasebenzisa izindlela ze-DFT ukuze baxazulule. izinkinga zamakhemikhali." M. Kaupp, Angew. I-Chem.

Umhlahlandlela Wakhemisi we-Density Functional Theory