Assignment of the absolute configuration of (−)-linarinic acid by theoretical calculation and asymmetric total synthesis

The Cambridge Structural Database: a quarter of a million crystal structures and rising

Frank H. Allen · Acta Crystallographica Section B Structural Science · 2002 · 10.3K citations

Natural Sciences, Chemistry, Computational Chemistry +14

Applications of the Cambridge Structural Database in organic chemistry and crystal chemistry

Frank H. Allen, W. D. Samuel Motherwell · Acta Crystallographica Section B Structural Science · 2002 · 503 citations

Natural Sciences, Chemistry, Crystal Structure +16

Hartree−Fock and Density Functional Theory ab Initio Calculation of Optical Rotation Using GIAOs:  Basis Set Dependence

James R. Cheeseman, Michael J. Frisch, F. J. Devlin et al. · The Journal of Physical Chemistry A · 2000 · 286 citations

Natural Sciences, Chemistry, Physics +15

Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals

Kenneth Ruud, Trygve Helgaker, Rika Kobayashi et al. · The Journal of Chemical Physics · 1994 · 239 citations

Natural Sciences, Chemistry, Physics +14

Vibrational Raman optical activity calculations using London atomic orbitals

Trygve Helgaker, Kenneth Ruud, Keld L. Bak et al. · Faraday Discussions · 1994 · 238 citations

Natural Sciences, Chemistry, Physics +17