231 related articles for article (PubMed ID: 25360995)
21. Vibrational spectroscopy of the G...C base pair: experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings.
Brauer B; Gerber RB; Kabelác M; Hobza P; Bakker JM; Abo Riziq AG; de Vries MS
J Phys Chem A; 2005 Aug; 109(31):6974-84. PubMed ID: 16834057
[TBL] [Abstract][Full Text] [Related]
22. Anharmonic rovibrational calculations of singlet cyclic C4 using a new ab initio potential and a quartic force field.
Wang X; Huang X; Bowman JM; Lee TJ
J Chem Phys; 2013 Dec; 139(22):224302. PubMed ID: 24329063
[TBL] [Abstract][Full Text] [Related]
23. Anharmonic force fields of naphthalene-h8 and naphthalene-d8.
Cané E; Miani A; Trombetti A
J Phys Chem A; 2007 Aug; 111(33):8218-22. PubMed ID: 17672437
[TBL] [Abstract][Full Text] [Related]
24. 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]
25. Structure, Anharmonic Vibrational Frequencies, and Intensities of NNHNN(+).
Yu Q; Bowman JM; Fortenberry RC; Mancini JS; Lee TJ; Crawford TD; Klemperer W; Francisco JS
J Phys Chem A; 2015 Nov; 119(47):11623-31. PubMed ID: 26529262
[TBL] [Abstract][Full Text] [Related]
26. Analytic cubic and quartic force fields using density-functional theory.
Ringholm M; Jonsson D; Bast R; Gao B; Thorvaldsen AJ; Ekström U; Helgaker T; Ruud K
J Chem Phys; 2014 Jan; 140(3):034103. PubMed ID: 25669359
[TBL] [Abstract][Full Text] [Related]
27. Vibrational assignment, HOMO-LUMO and NBO analysis of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol by density functional theory.
Rajalakshmi K; Gunasekaran S; Kumaresan S
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep; 130():466-79. PubMed ID: 24813275
[TBL] [Abstract][Full Text] [Related]
28. Vibrational spectra of cyclopentadienylphosphine: infrared and theoretical studies from DFT anharmonic potentials.
Benidar A; Guillemin JC; Bégué D; Pouchan C
J Phys Chem A; 2007 Nov; 111(43):10961-8. PubMed ID: 17918917
[TBL] [Abstract][Full Text] [Related]
29. First-Principles Anharmonic Infrared and Raman Vibrational Spectra of Materials: Fermi Resonance in Dry Ice.
Mitoli D; Maul J; Erba A
J Phys Chem Lett; 2024 Feb; 15(4):888-894. PubMed ID: 38241167
[TBL] [Abstract][Full Text] [Related]
30. Anharmonic analysis of the vibrational spectrum of ketene by density functional theory using second-order perturbative approach.
Gupta VP
Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jul; 67(3-4):870-6. PubMed ID: 17049910
[TBL] [Abstract][Full Text] [Related]
31. Multiple anharmonic vibrational probes of sugar structure and dynamics.
Cai K; Wang J
J Phys Chem B; 2009 Feb; 113(6):1681-92. PubMed ID: 19152255
[TBL] [Abstract][Full Text] [Related]
32. DFT calculations for anharmonic force field and spectroscopic constants of YC
Zhao Y; Wang M; Yang C; Ma X; Li J
Spectrochim Acta A Mol Biomol Spectrosc; 2018 Feb; 191():382-388. PubMed ID: 29055756
[TBL] [Abstract][Full Text] [Related]
33. Infrared and Raman spectra, conformational stability and vibrational assignment of 1-formylpiperazine.
Keşan G; Parlak C
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan; 118():1113-20. PubMed ID: 24161874
[TBL] [Abstract][Full Text] [Related]
34. 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]
35. 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]
36. 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]
37. FTIR and FT-Raman spectra, molecular geometry, vibrational assignments, first-order hyperpolarizability, ab initio and DFT calculations for 3,4-dimethoxybenzonitrile.
Jeyavijayan S; Arivazhagan M
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Oct; 81(1):466-74. PubMed ID: 21752703
[TBL] [Abstract][Full Text] [Related]
38. Vibrational spectrum of katoite Ca3Al2[(OH)4]3: a periodic ab initio study.
Orlando R; Torres FJ; Pascale F; Ugliengo P; Zicovich-Wilson C; Dovesi R
J Phys Chem B; 2006 Jan; 110(2):692-701. PubMed ID: 16471590
[TBL] [Abstract][Full Text] [Related]
39. Anharmonic calculation of the structure, vibrational frequencies and intensities of the NH3···trans-HONO complex.
Bulychev VP; Buturlimova MV; Tokhadze KG
J Phys Chem A; 2013 Sep; 117(37):9093-8. PubMed ID: 23944642
[TBL] [Abstract][Full Text] [Related]
40. Highly accurate potential-energy and dipole moment surfaces for vibrational state calculations of methane.
Oyanagi C; Yagi K; Taketsugu T; Hirao K
J Chem Phys; 2006 Feb; 124(6):64311. PubMed ID: 16483211
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]