184 related articles for article (PubMed ID: 29561004)
1. Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solution.
Giovannini T; Del Frate G; Lafiosca P; Cappelli C
Phys Chem Chem Phys; 2018 Apr; 20(14):9181-9197. PubMed ID: 29561004
[TBL] [Abstract][Full Text] [Related]
2. Effective Fully Polarizable QM/MM Approach To Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solution.
Giovannini T; Olszòwka M; Cappelli C
J Chem Theory Comput; 2016 Nov; 12(11):5483-5492. PubMed ID: 27704812
[TBL] [Abstract][Full Text] [Related]
3. Determination of absolute configuration of chiral molecules using vibrational optical activity: a review.
He Y; Wang B; Dukor RK; Nafie LA
Appl Spectrosc; 2011 Jul; 65(7):699-723. PubMed ID: 21740631
[TBL] [Abstract][Full Text] [Related]
4. Molecules-in-molecules fragment-based method for the calculation of chiroptical spectra of large molecules: Vibrational circular dichroism and Raman optical activity spectra of alanine polypeptides.
Jose KV; Raghavachari K
Chirality; 2016 Dec; 28(12):755-768. PubMed ID: 27897329
[TBL] [Abstract][Full Text] [Related]
5. Calculations of vibrationally resonant sum- and difference-frequency-generation spectra of chiral molecules in solutions: three-wave-mixing vibrational optical activity.
Choi JH; Cheon S; Cho M
J Chem Phys; 2010 Feb; 132(7):074506. PubMed ID: 20170236
[TBL] [Abstract][Full Text] [Related]
6. Vibrational optical activity: From discovery and development to future challenges.
Nafie LA
Chirality; 2020 May; 32(5):667-692. PubMed ID: 32084296
[TBL] [Abstract][Full Text] [Related]
7. The Clusters-in-a-Liquid Approach for Solvation: New Insights from the Conformer Specific Gas Phase Spectroscopy and Vibrational Optical Activity Spectroscopy.
Perera AS; Thomas J; Poopari MR; Xu Y
Front Chem; 2016; 4():9. PubMed ID: 26942177
[TBL] [Abstract][Full Text] [Related]
8. IR, Raman, and Vibrational Optical Activity Spectra of Methyl Glycidate in Chloroform and Water: The Clusters-in-a-liquid Solvation Model.
Perera AS; Cheramy J; Merten C; Thomas J; Xu Y
Chemphyschem; 2018 Sep; 19(17):2234-2242. PubMed ID: 29768716
[TBL] [Abstract][Full Text] [Related]
9. Comparison of experimental and calculated chiroptical spectra for chiral molecular structure determination.
Polavarapu PL; Covington CL
Chirality; 2014 Sep; 26(9):539-52. PubMed ID: 24644231
[TBL] [Abstract][Full Text] [Related]
10. Comparison of IR and Raman forms of vibrational optical activity.
Nafie LA; Yu GS; Qu X; Freedman TB
Faraday Discuss; 1994; (99):13-34; discussion 87-101. PubMed ID: 7549537
[TBL] [Abstract][Full Text] [Related]
11. Simulations of solid-state vibrational circular dichroism spectroscopy of (S)-alternarlactam by using fragmentation quantum chemical calculations.
Jiang N; Tan RX; Ma J
J Phys Chem B; 2011 Mar; 115(12):2801-13. PubMed ID: 21391541
[TBL] [Abstract][Full Text] [Related]
12. Direct Calculations of Mid- and Near-IR Absorption and Circular Dichroism Spectra of Chiral Molecules Using QM/MM Molecular Dynamics Simulation Method.
Choi JH; Cho M
J Chem Theory Comput; 2011 Dec; 7(12):4097-103. PubMed ID: 26598355
[TBL] [Abstract][Full Text] [Related]
13. Effective fully polarizable QM/MM approaches to compute Raman and Raman Optical Activity spectra in aqueous solution.
Sepali C; Lafiosca P; Gómez S; Giovannini T; Cappelli C
Spectrochim Acta A Mol Biomol Spectrosc; 2024 Jan; 305():123485. PubMed ID: 37827000
[TBL] [Abstract][Full Text] [Related]
14. Infrared optical activity: electric field approaches in time domain.
Rhee H; Choi JH; Cho M
Acc Chem Res; 2010 Dec; 43(12):1527-36. PubMed ID: 20931956
[TBL] [Abstract][Full Text] [Related]
15. Tackling Stereochemistry in Drug Molecules with Vibrational Optical Activity.
Bogaerts J; Aerts R; Vermeyen T; Johannessen C; Herrebout W; Batista JM
Pharmaceuticals (Basel); 2021 Aug; 14(9):. PubMed ID: 34577577
[TBL] [Abstract][Full Text] [Related]
16. Vibrational optical activity of cysteine in aqueous solution: a comparison of theoretical and experimental spectra.
Kamiński M; Kudelski A; Pecul M
J Phys Chem B; 2012 Apr; 116(16):4976-90. PubMed ID: 22452552
[TBL] [Abstract][Full Text] [Related]
17. Chirality transfer through hydrogen-bonding: experimental and ab initio analyses of vibrational circular dichroism spectra of methyl lactate in water.
Losada M; Xu Y
Phys Chem Chem Phys; 2007 Jun; 9(24):3127-35. PubMed ID: 17612736
[TBL] [Abstract][Full Text] [Related]
18. Probing chiral solute-water hydrogen bonding networks by chirality transfer effects: a vibrational circular dichroism study of glycidol in water.
Yang G; Xu Y
J Chem Phys; 2009 Apr; 130(16):164506. PubMed ID: 19405593
[TBL] [Abstract][Full Text] [Related]
19. Raman optical activity of tetra-alanine in the poly(l-proline) II type peptide conformation.
Furuta M; Fujisawa T; Urago H; Eguchi T; Shingae T; Takahashi S; Blanch EW; Unno M
Phys Chem Chem Phys; 2017 Jan; 19(3):2078-2086. PubMed ID: 28045149
[TBL] [Abstract][Full Text] [Related]
20. Isotopic difference spectra as an aide in determining absolute configuration using vibrational optical activity: vibrational circular dichroism of 13C- and 2H-labelled nonamethoxy cyclotriveratrylene.
Freedman TB; Cao X; Luz Z; Zimmermann H; Poupko R; Nafie LA
Chirality; 2008 May; 20(5):673-80. PubMed ID: 18200587
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]