133 related articles for article (PubMed ID: 24977304)
1. Approximate first-principles anharmonic calculations of polyatomic spectra using MP2 and B3LYP potentials: comparisons with experiment.
Roy TK; Carrington T; Gerber RB
J Phys Chem A; 2014 Aug; 118(33):6730-9. PubMed ID: 24977304
[TBL] [Abstract][Full Text] [Related]
2. First-principles anharmonic quantum calculations for peptide spectroscopy: VSCF calculations and comparison with experiments.
Roy TK; Sharma R; Gerber RB
Phys Chem Chem Phys; 2016 Jan; 18(3):1607-14. PubMed ID: 26673682
[TBL] [Abstract][Full Text] [Related]
3. Ab initio vibrational calculations for H2SO4 and H2SO4 x H2O: spectroscopy and the nature of the anharmonic couplings.
Miller Y; Chaban GM; Gerber RB
J Phys Chem A; 2005 Jul; 109(29):6565-74. PubMed ID: 16834003
[TBL] [Abstract][Full Text] [Related]
4. Hybrid MP2/MP4 potential surfaces in VSCF calculations of IR spectra: applications for organic molecules.
Knaanie R; Šebek J; Kalinowski J; Benny Gerber R
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Feb; 119():2-11. PubMed ID: 23838574
[TBL] [Abstract][Full Text] [Related]
5. Vibrational spectroscopy of protonated imidazole and its complexes with water molecules: ab initio anharmonic calculations and experiments.
Adesokan AA; Chaban GM; Dopfer O; Gerber RB
J Phys Chem A; 2007 Aug; 111(31):7374-81. PubMed ID: 17500546
[TBL] [Abstract][Full Text] [Related]
6. 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]
7. Anharmonic vibrational spectroscopy calculations for proton-bound amino acid dimers.
Adesokan AA; Gerber RB
J Phys Chem A; 2009 Mar; 113(10):1905-12. PubMed ID: 19061325
[TBL] [Abstract][Full Text] [Related]
8. Vibrational spectroscopy of (SO4(2-)).(H2O)n clusters, n=1-5: harmonic and anharmonic calculations and experiment.
Miller Y; Chaban GM; Zhou J; Asmis KR; Neumark DM; Gerber RB
J Chem Phys; 2007 Sep; 127(9):094305. PubMed ID: 17824737
[TBL] [Abstract][Full Text] [Related]
9. Monosaccharide-water complexes: vibrational spectroscopy and anharmonic potentials.
Jin L; Simons JP; Gerber RB
J Phys Chem A; 2012 Nov; 116(46):11088-94. PubMed ID: 22559823
[TBL] [Abstract][Full Text] [Related]
10. Experimental and theoretical study of the vibrational spectra of 12-thiacrown-4 and 18-thiacrown-6, evaluation of the performance of the different anharmonic force fields compared to the scaled quantum mechanical force fields.
Al-Jallal NA; Al-Badri NI; El-Azhary AA
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Dec; 116():584-93. PubMed ID: 23978743
[TBL] [Abstract][Full Text] [Related]
11. Anharmonic vibrational spectra and mode-mode couplings analysis of 2-aminopyridine.
Faizan M; Alam MJ; Afroz Z; Bhat SA; Ahmad S
Spectrochim Acta A Mol Biomol Spectrosc; 2018 Jan; 188():26-31. PubMed ID: 28689075
[TBL] [Abstract][Full Text] [Related]
12. Vibrational spectra of α-glucose, β-glucose, and sucrose: anharmonic calculations and experiment.
Brauer B; Pincu M; Buch V; Bar I; Simons JP; Gerber RB
J Phys Chem A; 2011 Jun; 115(23):5859-72. PubMed ID: 21391638
[TBL] [Abstract][Full Text] [Related]
13. The amino group in adenine: MP2 and CCSD(T) complete basis set limit calculations of the planarization barrier and DFT/B3LYP study of the anharmonic frequencies of adenine.
Zierkiewicz W; Komorowski L; Michalska D; Cerny J; Hobza P
J Phys Chem B; 2008 Dec; 112(51):16734-40. PubMed ID: 19367910
[TBL] [Abstract][Full Text] [Related]
14. Vibrational spectroscopy and the development of new force fields for biological molecules.
Gerber RB; Chaban GM; Gregurick SK; Brauer B
Biopolymers; 2003 Mar; 68(3):370-82. PubMed ID: 12601796
[TBL] [Abstract][Full Text] [Related]
15. Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches.
Patel P; Chung J; Bowman MA; Ulusoy I; Wilson AK
J Comput Chem; 2024 Jun; 45(16):1352-1363. PubMed ID: 38376255
[TBL] [Abstract][Full Text] [Related]
16. First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the Gamma approximation.
Keçeli M; Hirata S; Yagi K
J Chem Phys; 2010 Jul; 133(3):034110. PubMed ID: 20649311
[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. Scaling Factors and Uncertainties for ab Initio Anharmonic Vibrational Frequencies.
Johnson RD; Irikura KK; Kacker RN; Kessel R
J Chem Theory Comput; 2010 Sep; 6(9):2822-8. PubMed ID: 26616083
[TBL] [Abstract][Full Text] [Related]
19. Assessing spin-component-scaled second-order Møller-plesset theory using anharmonic frequencies.
Domin D; Benoit DM
Chemphyschem; 2011 Dec; 12(17):3383-91. PubMed ID: 22069239
[TBL] [Abstract][Full Text] [Related]
20. Quantum chemical and spectroscopic investigations of 3-methyladenine.
Alam MJ; Ahmad S
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jul; 128():653-64. PubMed ID: 24704482
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]