241 related articles for article (PubMed ID: 26020099)
1. Ab Initio Anharmonic Analysis of Vibrational Spectra of Uracil Using the Numerical-Analytic Implementation of Operator Van Vleck Perturbation Theory.
Krasnoshchekov SV; Vogt N; Stepanov NF
J Phys Chem A; 2015 Jun; 119(25):6723-37. PubMed ID: 26020099
[TBL] [Abstract][Full Text] [Related]
2. Anharmonic vibrational analysis of the gas-phase infrared spectrum of 1,1-difluoroethylene using the operator van Vleck canonical perturbation theory.
Krasnoshchekov SV; Craig NC; Stepanov NF
J Phys Chem A; 2013 Apr; 117(14):3041-56. PubMed ID: 23441813
[TBL] [Abstract][Full Text] [Related]
3. Anharmonic Vibrational Analysis of the Infrared and Raman Gas-Phase Spectra of s-trans- and s-gauche-1,3-Butadiene.
Krasnoshchekov SV; Craig NC; Boopalachandran P; Laane J; Stepanov NF
J Phys Chem A; 2015 Oct; 119(43):10706-23. PubMed ID: 26437183
[TBL] [Abstract][Full Text] [Related]
4. Anharmonic vibrational analysis of s-trans and s-cis conformers of acryloyl fluoride using numerical-analytic Van Vleck operator perturbation theory.
Krasnoshchekov SV; Craig NC; Koroleva LA; Stepanov NF
Spectrochim Acta A Mol Biomol Spectrosc; 2018 Jan; 189():66-79. PubMed ID: 28800431
[TBL] [Abstract][Full Text] [Related]
5. IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-aminouracil.
Singh JS
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep; 130():313-28. PubMed ID: 24793482
[TBL] [Abstract][Full Text] [Related]
6. FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-methyluracil (thymine).
Singh JS
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 137():625-40. PubMed ID: 25244296
[TBL] [Abstract][Full Text] [Related]
7. FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-halogenated uracils (5-X-uracils; X=F, Cl, Br, I).
Singh JS
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan; 117():502-18. PubMed ID: 24036044
[TBL] [Abstract][Full Text] [Related]
8. Numerical-analytic implementation of the higher-order canonical Van Vleck perturbation theory for the interpretation of medium-sized molecule vibrational spectra.
Krasnoshchekov SV; Isayeva EV; Stepanov NF
J Phys Chem A; 2012 Apr; 116(14):3691-709. PubMed ID: 22369280
[TBL] [Abstract][Full Text] [Related]
9. Nonempirical anharmonic vibrational perturbation theory applied to biomolecules: free-base porphin.
Krasnoshchekov SV; Stepanov NF
J Phys Chem A; 2015 Mar; 119(9):1616-27. PubMed ID: 25360995
[TBL] [Abstract][Full Text] [Related]
10. Toward feasible and comprehensive computational protocol for simulation of the spectroscopic properties of large molecular systems: the anharmonic infrared spectrum of uracil in the solid state by the reduced dimensionality/hybrid VPT2 approach.
Fornaro T; Carnimeo I; Biczysko M
J Phys Chem A; 2015 May; 119(21):5313-26. PubMed ID: 25474755
[TBL] [Abstract][Full Text] [Related]
11. Overtone spectroscopy of v(C=O) stretching vibration of hexafluoroacetone: Experimental and ab initio determination of peak positions, absolute intensities, and band shapes.
Krasnoshchekov SV; Laptev VB; Klimin SA; Gainullin IK; Makarov AA
Spectrochim Acta A Mol Biomol Spectrosc; 2020 Sep; 238():118396. PubMed ID: 32408225
[TBL] [Abstract][Full Text] [Related]
12. Hydrogen-bonding effects on infrared spectra from anharmonic computations: uracil-water complexes and uracil dimers.
Fornaro T; Burini D; Biczysko M; Barone V
J Phys Chem A; 2015 May; 119(18):4224-36. PubMed ID: 25867793
[TBL] [Abstract][Full Text] [Related]
13. Anharmonic force field and vibrational dynamics of CH2F2 up to 5000 cm(-1) studied by Fourier transform infrared spectroscopy and state-of-the-art ab initio calculations.
Tasinato N; Regini G; Stoppa P; Pietropolli Charmet A; Gambi A
J Chem Phys; 2012 Jun; 136(21):214302. PubMed ID: 22697538
[TBL] [Abstract][Full Text] [Related]
14. Ab initio and DFT studies of the molecular structures and vibrational spectra of succinonitrile.
Umar Y; Morsy MA
Spectrochim Acta A Mol Biomol Spectrosc; 2007 Apr; 66(4-5):1133-40. PubMed ID: 16872884
[TBL] [Abstract][Full Text] [Related]
15. Computation and interpretation of vibrational spectra on the structure of Losartan using ab initio and Density Functional methods.
Latha B; Gunasekaran S; Srinivasan S; Ramkumaar GR
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Nov; 132():375-86. PubMed ID: 24887499
[TBL] [Abstract][Full Text] [Related]
16. Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3,4-dimethylbenzaldehyde.
Sundaraganesan N; Ilakiamani S; Dominic Joshua B
Spectrochim Acta A Mol Biomol Spectrosc; 2007 Nov; 68(3):680-7. PubMed ID: 17418627
[TBL] [Abstract][Full Text] [Related]
17. Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions.
Danecek P; Kapitán J; Baumruk V; Bednárová L; Kopecký V; Bour P
J Chem Phys; 2007 Jun; 126(22):224513. PubMed ID: 17581069
[TBL] [Abstract][Full Text] [Related]
18. Vibrational spectroscopy investigation using ab initio and DFT vibrational analysis of 7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazepine-4-oxide.
Prasath M; Muthu S; Arun Balaji R
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Sep; 113():224-35. PubMed ID: 23732619
[TBL] [Abstract][Full Text] [Related]
19. Criteria for first- and second-order vibrational resonances and correct evaluation of the Darling-Dennison resonance coefficients using the canonical Van Vleck perturbation theory.
Krasnoshchekov SV; Isayeva EV; Stepanov NF
J Chem Phys; 2014 Dec; 141(23):234114. PubMed ID: 25527926
[TBL] [Abstract][Full Text] [Related]
20. FTIR and FT-Raman spectra, assignments, ab initio HF and DFT analysis of xanthine.
Arivazhagan M; Jeyavijayan S
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Jun; 79(1):161-8. PubMed ID: 21450515
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
