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Theoretical chemists
American theoretical chemists
Computational chemists
Indian theoretical chemists
Abdul Qadeer Khan
Linus Pauling
A. David Buckingham
Todd Martinez
Henry F. Schaefer, III
Richard Bader
Oktay Sinanoğlu
Henry Eyring
John Pople
Robert Parr
Beryl May Dent
Leticia González
David Logan (chemist)
Abraham Nitzan
Donald Truhlar
Ariel Fernandez
Walter Thiel (chemist)
Shridhar Ramachandra Gadre
Axel D. Becke
Joshua Jortner
Arieh Warshel
Hertha Sponer
David Clary
Martin Karplus
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