Chemistry:ExperimentTheoryVision of Dirac(aka Dirac's challenge)"The underlying physical laws necessary for themathematical theory of a largepart of physics andthe whole of chemistryare thus completelyknown, and the difficulty is only that the exactapplication of these laws leads to equations muchtoo complicated to be soluble—--PaulA.M.Dirac(1929)
Vision of Dirac (aka Dirac’s challenge) “The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble” –- Paul A. M. Dirac (1929) Chemistry: Experiment →Theory
Achievements in Theoretical ChemistryLINUSPAULINGLinusPauling（1901-1994)"for his researchinto the nature of the·NobelPrize inChemistry1954chemical bondand·Nobel PrizeinPeace 1962its application to the·价键理论（杂化轨道）elucidation of theHOWO金属键理论structure of complexLONGERANDsubstances"FEELBETTERRobertS.Mulliken(1896-1986)"forhisfundamentalwork concerningNobelPrizeinChemistry1966chemical bondsand·分子轨道理论（LCAO-MO）the electronicstructure·配位场理论ofmoleculesbythe·半经验MO理论molecularorbitalmethod
Linus Pauling (1901-1994) • Nobel Prize in Chemistry 1954 • Nobel Prize in Peace 1962 • 价键理论（杂化轨道） • 金属键理论 "for his fundamental work concerning chemical bonds and the electronic structure of molecules by the molecular orbital method" "for his research into the nature of the chemical bond and its application to the elucidation of the structure of complex substances" Achievements in Theoretical Chemistry Robert S. Mulliken (1896-1986) • Nobel Prize in Chemistry 1966 • 分子轨道理论(LCAO-MO) • 配位场理论 • 半经验MO理论
AchievementsinTheoretical ChemistryFukui-Hoffmann (NobelPrizeinchemistry1981)前线轨道理论，轨道对称性守恒理论，isolobalanalogyRoaldHoffmann(1937.)KenichiFukui(1918-1998Noblelaureate in1981forNoblelaureatein1981forthe Woodward-Hoffmannhis elucidation ofthe roleofruleconcerningthecoursefrontierorbitalsinchemicalofchemicalreactionsreactions
Achievements in Theoretical Chemistry Kenichi Fukui (1918-1998) Noble laureate in 1981 for his elucidation of the role of frontier orbitals in chemical reactions Roald Hoffmann (1937-) Noble laureate in 1981 for the Woodward-Hoffmann rule concerning the course of chemical reactions Fukui-Hoffmann (Nobel Prize in chemistry 1981) 前线轨道理论, 轨道对称性守恒理论, isolobal analogy
1966NobelLaureateinChemistry:RobertS:Mulliken“"In conclusion,I would like to emphasize strongly mybelief that the era of computing chemists, whenhundreds if not thousands of chemists will go to thecomputing machine instead of the laboratory forincreasingly many facets of chemical information, isalreadyat hand."---R.S.MullikenNobel Lecture(1966)Science11November1966:Vol.154no.3750pp.745-747
1966 Nobel Laureate in Chemistry: Robert S. Mulliken “In conclusion, I would like to emphasize strongly my belief that the era of computing chemists, when hundreds if not thousands of chemists will go to the computing machine instead of the laboratory for increasingly many facets of chemical information, is already at hand.” -R. S. Mulliken Nobel Lecture (1966) - Science 11 November 1966: Vol. 154 no. 3750 pp. 745-747
Computational Chemistry:An Emerging Front of Chemistry
Computational Chemistry: An Emerging Front of Chemistry