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)

ab initio calculations

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)

Mendham, Andrew P., Palmer, Rex A., Potter, Brian S., Dines, Trevor J., Snowden, Martin J. ORCID: 0000-0002-1087-2692 , Withnall, Robert and Chowdhry, Babur Z. (2009) Vibrational spectroscopy and crystal structure analysis of two polymorphs of the di-amino acid peptide cyclo(L-Glu-L-Glu). Journal of Raman Spectroscopy, 41 (3). pp. 288-302. ISSN 0377-0486 (Print), 1097-4555 (Online) (doi:https://doi.org/10.1002/jrs.2467)

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)

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)

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)

ab-initio

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)

CDAP

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)

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)

cis-/trans-conformation

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)

computational chemistry

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)

cyclic di-amino acid peptides

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)

Mendham, Andrew P., Palmer, Rex A., Potter, Brian S., Dines, Trevor J., Snowden, Martin J. ORCID: 0000-0002-1087-2692 , Withnall, Robert and Chowdhry, Babur Z. (2009) Vibrational spectroscopy and crystal structure analysis of two polymorphs of the di-amino acid peptide cyclo(L-Glu-L-Glu). Journal of Raman Spectroscopy, 41 (3). pp. 288-302. ISSN 0377-0486 (Print), 1097-4555 (Online) (doi:https://doi.org/10.1002/jrs.2467)

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)

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)

density functional theory

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)

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

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)

deuterated isotopomers

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)

DFT

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)

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)

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)

dimerization

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)

drugs

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)

excipients

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)

FT-IR spectroscopy

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)

FTIR

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)

FTIR spectra

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)

FTIR spectroscopy

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)

Gaussian

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)

generalized gradient approximation

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)

glycine/chemistry

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)

IR

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)

IR spectroscopy

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)

l-alanine

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)

many-body interaction

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)

mechanical force-field

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)

molecular structure

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)

molecular-interactions

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)

N

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)

N-'-dicyclohexylcarbodiimide

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)

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)

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)

organic molecules

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)

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

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)

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)

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)

Raman spectra

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

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)

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)

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)

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)

rhodanines

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)

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)

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)

spectral assignments

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)

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)

spectrum analysis

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)

theoretical observations

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)

trans-conformation

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)

Urazole

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)

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)

Mendham, Andrew P., Palmer, Rex A., Potter, Brian S., Dines, Trevor J., Snowden, Martin J. ORCID: 0000-0002-1087-2692 , Withnall, Robert and Chowdhry, Babur Z. (2009) Vibrational spectroscopy and crystal structure analysis of two polymorphs of the di-amino acid peptide cyclo(L-Glu-L-Glu). Journal of Raman Spectroscopy, 41 (3). pp. 288-302. ISSN 0377-0486 (Print), 1097-4555 (Online) (doi:https://doi.org/10.1002/jrs.2467)

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)

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)

Water/chemistry

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)

X-ray crystallography

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)

Mendham, Andrew P., Palmer, Rex A., Potter, Brian S., Dines, Trevor J., Snowden, Martin J. ORCID: 0000-0002-1087-2692 , Withnall, Robert and Chowdhry, Babur Z. (2009) Vibrational spectroscopy and crystal structure analysis of two polymorphs of the di-amino acid peptide cyclo(L-Glu-L-Glu). Journal of Raman Spectroscopy, 41 (3). pp. 288-302. ISSN 0377-0486 (Print), 1097-4555 (Online) (doi:https://doi.org/10.1002/jrs.2467)

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)

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)

X-ray structure

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)