327 related articles for article (PubMed ID: 18198852)
1. Comparison of time-dependent density-functional theory and coupled cluster theory for the calculation of the optical rotations of chiral molecules.
Crawford TD; Stephens PJ
J Phys Chem A; 2008 Feb; 112(6):1339-45. PubMed ID: 18198852
[TBL] [Abstract][Full Text] [Related]
2. Determination of absolute configurations of chiral molecules using ab initio time-dependent Density Functional Theory calculations of optical rotation: how reliable are absolute configurations obtained for molecules with small rotations?
Stephens PJ; McCann DM; Cheeseman JR; Frisch MJ
Chirality; 2005; 17 Suppl():S52-64. PubMed ID: 15747317
[TBL] [Abstract][Full Text] [Related]
3. Ab initio determination of optical rotatory dispersion in the conformationally flexible molecule (R)-epichlorohydrin.
Tam MC; Crawford TD
J Phys Chem A; 2006 Feb; 110(6):2290-8. PubMed ID: 16466267
[TBL] [Abstract][Full Text] [Related]
4. Determination of absolute configuration using density functional theory calculation of optical rotation: chiral alkanes.
McCann DM; Stephens PJ; Cheeseman JR
J Org Chem; 2004 Dec; 69(25):8709-17. PubMed ID: 15575747
[TBL] [Abstract][Full Text] [Related]
5. Density functional theory calculations of optical rotation: employment of ADZP and its comparison with other basis sets.
Neto AC; Jorge FE
Chirality; 2007 Jan; 19(1):67-73. PubMed ID: 17089343
[TBL] [Abstract][Full Text] [Related]
6. Time-dependent density functional calculations of optical rotatory dispersion including resonance wavelengths as a potentially useful tool for determining absolute configurations of chiral molecules.
Autschbach J; Jensen L; Schatz GC; Tse YC; Krykunov M
J Phys Chem A; 2006 Feb; 110(7):2461-73. PubMed ID: 16480306
[TBL] [Abstract][Full Text] [Related]
7. Determination of absolute configuration using density functional theory calculations of optical rotation and electronic circular dichroism: chiral alkenes.
McCann DM; Stephens PJ
J Org Chem; 2006 Aug; 71(16):6074-98. PubMed ID: 16872191
[TBL] [Abstract][Full Text] [Related]
8. Ab initio optical rotatory dispersion and electronic circular dichroism spectra of (S)-2-chloropropionitrile.
Kowalczyk TD; Abrams ML; Crawford TD
J Phys Chem A; 2006 Jun; 110(24):7649-54. PubMed ID: 16774210
[TBL] [Abstract][Full Text] [Related]
9. Determination of the absolute configuration of [3(2)](1,4)barrelenophanedicarbonitrile using concerted time-dependent density functional theory calculations of optical rotation and electronic circular dichroism.
Stephens PJ; McCann DM; Devlin FJ; Cheeseman JR; Frisch MJ
J Am Chem Soc; 2004 Jun; 126(24):7514-21. PubMed ID: 15198598
[TBL] [Abstract][Full Text] [Related]
10. Determination of absolute configuration using optical rotation calculated using density functional theory.
Stephens PJ; Devlin FJ; Cheeseman JR; Frisch MJ; Rosini C
Org Lett; 2002 Dec; 4(26):4595-8. PubMed ID: 12489938
[TBL] [Abstract][Full Text] [Related]
11. Ab initio prediction of optical rotation: comparison of density functional theory and Hartree-Fock methods for three 2,7,8-trioxabicyclo[3.2.1]octanes.
Stephens PJ; Devlin FJ; Cheeseman JR; Frisch MJ
Chirality; 2002 May; 14(4):288-96. PubMed ID: 11968068
[TBL] [Abstract][Full Text] [Related]
12. Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide.
Kongsted J; Pedersen TB; Jensen L; Hansen AE; Mikkelsen KV
J Am Chem Soc; 2006 Jan; 128(3):976-82. PubMed ID: 16417389
[TBL] [Abstract][Full Text] [Related]
13. Time dependent density functional theory calculations for electronic circular dichroism spectra and optical rotations of conformationally flexible chiral donor-acceptor dyad.
Mori T; Inoue Y; Grimme S
J Org Chem; 2006 Dec; 71(26):9797-806. PubMed ID: 17168599
[TBL] [Abstract][Full Text] [Related]
14. Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane.
Tam MC; Russ NJ; Crawford TD
J Chem Phys; 2004 Aug; 121(8):3550-7. PubMed ID: 15303920
[TBL] [Abstract][Full Text] [Related]
15. Absolute configuration of natural cyclohexene oxides by time dependent density functional theory calculation of the optical rotation: the absolute configuration of (-)-sphaeropsidone and (-)-episphaeropsidone revised.
Mennucci B; Claps M; Evidente A; Rosini C
J Org Chem; 2007 Aug; 72(18):6680-91. PubMed ID: 17683144
[TBL] [Abstract][Full Text] [Related]
16. Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory.
Krykunov M; Autschbach J
J Chem Phys; 2006 Jul; 125(3):34102. PubMed ID: 16863339
[TBL] [Abstract][Full Text] [Related]
17. Determination of the absolute configurations of natural products via density functional theory calculations of optical rotation, electronic circular dichroism, and vibrational circular dichroism: the cytotoxic sesquiterpene natural products quadrone, suberosenone, suberosanone, and suberosenol A acetate.
Stephens PJ; McCann DM; Devlin FJ; Smith AB
J Nat Prod; 2006 Jul; 69(7):1055-64. PubMed ID: 16872144
[TBL] [Abstract][Full Text] [Related]
18. The current state of ab initio calculations of optical rotation and electronic circular dichroism spectra.
Crawford TD; Tam MC; Abrams ML
J Phys Chem A; 2007 Dec; 111(48):12057-68. PubMed ID: 17985851
[TBL] [Abstract][Full Text] [Related]
19. Determination of the absolute configurations of natural products using TDDFT optical rotation calculations: the iridoid oruwacin.
Stephens PJ; Pan JJ; Devlin FJ; Cheeseman JR
J Nat Prod; 2008 Feb; 71(2):285-8. PubMed ID: 18211006
[TBL] [Abstract][Full Text] [Related]
20. Determination of absolute configuration using concerted ab Initio DFT calculations of electronic circular dichroism and optical rotation: bicyclo[3.3.1]nonane diones.
Stephens PJ; McCann DM; Butkus E; Stoncius S; Cheeseman JR; Frisch MJ
J Org Chem; 2004 Mar; 69(6):1948-58. PubMed ID: 15058939
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
