Calculation of Optical Rotation Using Density Functional Theory
Top Cited Papers
- 3 May 2001
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 105 (22) , 5356-5371
- https://doi.org/10.1021/jp0105138
Abstract
No abstract availableThis publication has 45 references indexed in Scilit:
- Optical Rotation Computation, Total Synthesis, and Stereochemistry Assignment of the Marine Natural Product Pitiamide AJournal of the American Chemical Society, 2000
- Excited states and solvatochromic shifts within a nonequilibrium solvation approach: A new formulation of the integral equation formalism method at the self-consistent field, configuration interaction, and multiconfiguration self-consistent field levelThe Journal of Chemical Physics, 1998
- A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectricsThe Journal of Chemical Physics, 1997
- Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formationThe Journal of Chemical Physics, 1997
- Theoretical calculation of vibrational circular dichroism spectraFaraday Discussions, 1994
- Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functionsThe Journal of Chemical Physics, 1992
- Molecular vibrational and rotational motion in static and dynamic electric fieldsReviews of Modern Physics, 1990
- Multiple d-type basis functions for molecules containing second row atomsThe Journal of Chemical Physics, 1985
- Theories of Optical Rotatory PowerReviews of Modern Physics, 1937
- Quantenmechanische Theorie der nat rlichen optischen Aktivit t von Fl ssigkeiten und GasenThe European Physical Journal A, 1929