IR, raman, DFT, Urazole, 4-Methylurazole

Ryall, John P., Dines, Trevor J., Chowdhry, Babur Z., Leharne, Stephen A. and Withnall, Robert (2010) Vibrational spectra and structures of urazole and 4-methylurazole: DFT calculations of the normal modes in aqueous solution and in the solid state, and the influence of hydrogen bonding. Chemical Physics, 373 (3). pp. 219-227. ISSN 0301-0104 (doi:https://doi.org/10.1016/j.chemphys.2010.05.014)

Raman spectra, FTIR spectra, DFT, rhodanines, normal coordinate analysis

Jabeen, Saima, Dines, Trevor J., Leharne, Stephen A., Withnall, Robert and Chowdhry, Babur Z. (2010) A vibrational spectroscopic investigation of rhodanine and its derivatives in the solid state. Journal of Raman Spectroscopy, 41 (10). pp. 1306-1317. ISSN 0377-0486 (doi:https://doi.org/10.1002/jrs.2573)

Raman spectroscopy, FT-IR spectroscopy, spectral assignments, trans-conformation, N-acetyl-L-Asp/N-acetyl-L-Glu

Kausar, Nighat, Alexander, Bruce D., Dines, Trevor J., Withnall, Robert and Chowdhry, Babur Z. (2009) Vibrational spectroscopy and DFT calculations of amino acid derivatives: N-acetyl-L-Asp and N-acetyl-L-Glu in the solid state. Journal of Raman Spectroscopy, 40 (6). pp. 670-678. ISSN 0377-0486 (Print), 1097-4555 (Online) (doi:https://doi.org/10.1002/jrs.2180)

Raman spectroscopy, FTIR spectroscopy, deuterated isotopomers, spectral assignments, cis-/trans-conformation, ab initio calculations

Mendham, Andrew P., Dines, Trevor J., Snowden, Martin J. ORCID: 0000-0002-1087-2692 , Chowdhry, Babur Z. and Withnall, Robert (2009) Vibrational spectroscopy and DFT calculations of di-amino acid cyclic peptides. Part I: cyclo(Gly-Gly), cyclo(L-Ala-L-Ala) and cyclo(L-Ala-Gly) in the solid state and in aqueous solution. Journal of Raman Spectroscopy, 40 (11). pp. 1478-1497. ISSN 0377-0486 (Print), 1097-4555 (Online) (doi:https://doi.org/10.1002/jrs.2293)

Raman spectroscopy, IR spectroscopy, N,N-'-dicyclohexylcarbodiimide, DFT calculations

Chowdhry, Babur Z., Dines, Trevor J., Leharne, Stephen A., Ryall, John P., Shadi, Iqbal T. and Withnall, Robert (2011) Vibrational spectroscopy and DFT calculations of N,N′-dicyclohexylcarbodiimide. Journal of Raman Spectroscopy, 42 (2). pp. 230-238. ISSN 0377-0486 (doi:https://doi.org/10.1002/jrs.2674)

Raman, FTIR, density functional theory, drugs, organic molecules, excipients, polymers

Ryall, John R., Dines, Trevor J., Chowdhry, Babur Z., Leharne, Stephen A. and Withnall, Robert (2011) Vibrational spectra and structures of the anions of urazole and 4-methylurazole: DFT calculations of the normal modes and the influence of hydrogen bonding. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 78 (3). pp. 918-925. ISSN 1386-1425 (doi:https://doi.org/10.1016/j.saa.2010.10.028)

Raman, SERS, Raman applications, review, spectroscopy

Withnall, Rob and Chowdhry, Babur Z. (eds.) (2008) Proceedings of the XXIst international conference on Raman spectroscopy. IMP Publications LLP, Chichester, UK. ISBN 9781906715007, 1906715009 (doi:ISBN 978-1-906715-007)

cyclic di-amino acid peptides, CDAP, X-ray crystallography, ab initio calculations, vibrational spectra

Mendham, Andrew P., Dines, Trevor J., Snowden, M.J. ORCID: 0000-0002-1087-2692 , Withnall, Robert and Chowdhry, Babur Z. (2009) IR/Raman spectroscopy and DFT calculations of cyclic di-amino acid peptides. Part III: comparison of solid state and solution structures of cyclo(L-Ser-L-Ser). Journal of Raman Spectroscopy, 40 (11). pp. 1508-1520. ISSN 0377-0486 (Print), 1097-4555 (Online) (doi:https://doi.org/10.1002/jrs.2306)

cyclic di-amino acid peptides, X-ray crystallography, ab initio calculations, vibrational spectra

Mendham, Andrew P., Dines, Trevor J., Withnall, Robert, Mitchell, John C. ORCID: 0000-0003-2945-3292 and Chowdhry, Babur Z. (2009) Vibrational spectroscopic studies of the structure of di-amino acid peptides. Part II: cyclo(L-Asp-L-Asp) in the solid state and in aqueous solution. Journal of Raman Spectroscopy, 40 (11). pp. 1498-1507. ISSN 0377-0486 (Print), 1097-4555 (Online) (doi:https://doi.org/10.1002/jrs.2307)

cyclic di-amino acid peptides, X-ray structure, X-ray crystallography, ab initio calculations, vibrational spectra

Mendham, Andrew P., Potter, Brian S., Palmer, Rex A., Dines, Trevor J., Mitchell, John C. ORCID: 0000-0003-2945-3292 , Withnall, Robert and Chowdhry, Babur Z. (2009) Vibrational spectra and crystal structure of the di-amino acid peptide cyclo(L-Met-L-Met): Comparison of experimental data and DFT calculations. Journal of Raman Spectroscopy, 41 (2). pp. 148-159. ISSN 0377-0486 (Print), 1097-4555 (Online) (doi:https://doi.org/10.1002/jrs.2426)

density functional theory, computational chemistry, Gaussian, review

Withnall, Robert, Chowdhry, Babur Z., Bell, Stephen and Dines, Trevor J. (2007) Computational chemistry using modern electronic structure methods. Journal of Chemical Education, 84 (8). pp. 1364-1370. ISSN 0021-9584 (Print), 1938-1328 (Online) (doi:https://doi.org/10.1021/ed084p1364)

density-functional theory, generalized gradient approximation, mechanical force-field, many-body interaction, l-alanine, ab-initio, glycine/chemistry, Water/chemistry, theoretical observations, molecular-interactions, circular-dichroism

Chowdhry, Babur Z., Dines, Trevor J., Jabeen, Saima and Withnall, Robert (2008) Vibrational spectra of α-amino acids in the zwitterionic state in aqueous solution and the solid state: DFT calculations and the influence of hydrogen bonding. The Journal of Physical Chemistry A, 112 (41). pp. 10333-10347. ISSN 1089-5639 (Print), 1520-5215 (Online) (doi:https://doi.org/10.1021/jp8037945)

spectrum analysis, Raman, rhodanines, molecular structure, dimerization, silver

Jabeen, Saima, Dines, Trevor J., Withnall, Robert, Leharne, Stephen A. and Chowdhry, Babur Z. (2009) Surface-enhanced Raman scattering studies of rhodanines: Evidence for substrate surface-induced dimerization. Physical Chemistry Chemical Physics, 11 (34). pp. 7476-7483. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:https://doi.org/10.1039/b905008f)