125 related articles for article (PubMed ID: 17304606)
21. Solvation of propylene oxide in water: vibrational circular dichroism, optical rotation, and computer simulation studies.
Losada M; Nguyen P; Xu Y
J Phys Chem A; 2008 Jun; 112(25):5621-7. PubMed ID: 18522383
[TBL] [Abstract][Full Text] [Related]
22. 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]
23. Conformational effects on optical rotation. 3-substituted 1-butenes.
Wiberg KB; Vaccaro PH; Cheeseman JR
J Am Chem Soc; 2003 Feb; 125(7):1888-96. PubMed ID: 12580616
[TBL] [Abstract][Full Text] [Related]
24. Nonresonant optical activity of isolated organic molecules.
Wilson SM; Wiberg KB; Cheeseman JR; Frisch MJ; Vaccaro PH
J Phys Chem A; 2005 Dec; 109(51):11752-64. PubMed ID: 16366625
[TBL] [Abstract][Full Text] [Related]
25. A pragmatic recipe for the treatment of hindered rotations in the vibrational averaging of molecular properties.
Mort BC; Autschbach J
Chemphyschem; 2008 Jan; 9(1):159-70. PubMed ID: 18175365
[TBL] [Abstract][Full Text] [Related]
26. Conformational effects on optical rotation. 2-Substituted butanes.
Wiberg KB; Wang YG; Vaccaro PH; Cheeseman JR; Luderer MR
J Phys Chem A; 2005 Apr; 109(15):3405-10. PubMed ID: 16833676
[TBL] [Abstract][Full Text] [Related]
27. Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?
Nemykin VN; Hadt RG; Belosludov RV; Mizuseki H; Kawazoe Y
J Phys Chem A; 2007 Dec; 111(50):12901-13. PubMed ID: 18004829
[TBL] [Abstract][Full Text] [Related]
28. Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals.
Goerigk L; Moellmann J; Grimme S
Phys Chem Chem Phys; 2009 Jun; 11(22):4611-20. PubMed ID: 19475182
[TBL] [Abstract][Full Text] [Related]
29. Vibrational contributions to indirect spin-spin coupling constants calculated via variational anharmonic approaches.
Hansen MB; Kongsted J; Toffoli D; Christiansen O
J Phys Chem A; 2008 Sep; 112(36):8436-45. PubMed ID: 18707069
[TBL] [Abstract][Full Text] [Related]
30. Ab initio calculations for the optical rotations of conformationally flexible molecules: a case study on six-, seven-, and eight-membered fluorinated cycloalkanol esters.
Grimme S; Bahlmann A; Haufe G
Chirality; 2002 Nov; 14(10):793-7. PubMed ID: 12395396
[TBL] [Abstract][Full Text] [Related]
31. The effects of self-aggregation on the vibrational circular dichroism and optical rotation measurements of glycidol.
Yang G; Xu Y
Phys Chem Chem Phys; 2008 Dec; 10(45):6787-95. PubMed ID: 19015782
[TBL] [Abstract][Full Text] [Related]
32. Solvent effects on optical properties of molecules: a combined time-dependent density functional theory/effective fragment potential approach.
Yoo S; Zahariev F; Sok S; Gordon MS
J Chem Phys; 2008 Oct; 129(14):144112. PubMed ID: 19045139
[TBL] [Abstract][Full Text] [Related]
33. Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation.
Srebro M; Autschbach J
J Chem Theory Comput; 2012 Jan; 8(1):245-56. PubMed ID: 26592885
[TBL] [Abstract][Full Text] [Related]
34. Resonance vibrational Raman optical activity: a time-dependent density functional theory approach.
Jensen L; Autschbach J; Krykunov M; Schatz GC
J Chem Phys; 2007 Oct; 127(13):134101. PubMed ID: 17919005
[TBL] [Abstract][Full Text] [Related]
35. Real-time time-dependent density functional theory approach for frequency-dependent nonlinear optical response in photonic molecules.
Takimoto Y; Vila FD; Rehr JJ
J Chem Phys; 2007 Oct; 127(15):154114. PubMed ID: 17949139
[TBL] [Abstract][Full Text] [Related]
36. Solute rotation and solvation dynamics in an alcohol-functionalized room temperature ionic liquid.
Paul A; Samanta A
J Phys Chem B; 2007 May; 111(18):4724-31. PubMed ID: 17474699
[TBL] [Abstract][Full Text] [Related]
37. Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. III. Temperature-dependent magnetic circular dichroism induced by spin-orbit coupling.
Seth M; Ziegler T; Autschbach J
J Chem Phys; 2008 Sep; 129(10):104105. PubMed ID: 19044906
[TBL] [Abstract][Full Text] [Related]
38. Conformational stability, structural parameters and vibrational assignment from variable temperature infrared spectra of krypton solutions and ab initio calculations of ethylisothiocyanate.
Durig JR; Zheng C
Spectrochim Acta A Mol Biomol Spectrosc; 2007 Nov; 68(3):783-95. PubMed ID: 17433767
[TBL] [Abstract][Full Text] [Related]
39. Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: the Qx band of porphyrin as a case study.
Santoro F; Lami A; Improta R; Bloino J; Barone V
J Chem Phys; 2008 Jun; 128(22):224311. PubMed ID: 18554017
[TBL] [Abstract][Full Text] [Related]
40. Applicability of hybrid density functional theory methods to calculation of molecular hyperpolarizability.
Suponitsky KY; Tafur S; Masunov AE
J Chem Phys; 2008 Jul; 129(4):044109. PubMed ID: 18681636
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
