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Items where Author is "Dines , Trevor J."

Items where Author is "Dines , Trevor J."

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Number of items: 116.

3-aminorhodanine

Jabeen, Saima, Palmer, Rex A., Potter, Brian S., Helliwell, Madeleine, Dines, Trevor J. and Chowdhry, Babur Z. (2009) Low temperature crystal structures of two rhodanine derivatives, 3-amino rhodanine and 3-methyl rhodanine: geometry of the rhodanine ring. Journal of Chemical Crystallography, 39 (2). pp. 151-156. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-008-9427-6)

3-methylrhodanine

Jabeen, Saima, Palmer, Rex A., Potter, Brian S., Helliwell, Madeleine, Dines, Trevor J. and Chowdhry, Babur Z. (2009) Low temperature crystal structures of two rhodanine derivatives, 3-amino rhodanine and 3-methyl rhodanine: geometry of the rhodanine ring. Journal of Chemical Crystallography, 39 (2). pp. 151-156. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-008-9427-6)

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: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., 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:10.1002/jrs.2426)

Mendham, Andrew P., Palmer, Rex A., Potter, Brian S., Dines, Trevor J., Snowden, Martin J., 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:10.1002/jrs.2467)

Mendham, Andrew P., Dines, Trevor J., Snowden, M.J., 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:10.1002/jrs.2306)

Mendham, Andrew P., Dines, Trevor J., Withnall, Robert, Mitchell, John C. 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:10.1002/jrs.2307)

Mendham, Andrew P., Dines, Trevor J., Snowden, Martin J., 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: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:10.1021/jp8037945)

absolute configuration

Mendham, Andrew P., Spencer, John, Chowdhry, Babur Z., Dines, Trevor J., Mujahid, Muhammad, Palmer, Rex A., Tizzard, Graham J. and Coles, Simon J. (2011) X-ray crystallographic structure and absolute configuration of the cyclic Di-amino acid peptide: Cyclo(L-HomoCySH-L-HomoCySH). Journal of Chemical Crystallography, 41 (9). pp. 1328-1334. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-011-0098-3)

Palmer, Rex A., Potter, Brian S., Mendham, Andrew P., Dines, Trevor J. and Chowdhry, Babur Z. (2010) Refined crystal structure and absolute configuration of the di-amino acid peptide cyclo(L-aspartyl-L-aspartyl): comparison with the DFT calculated structure. Journal of Chemical Crystallography, 40 (7). pp. 608-615. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-010-9705-y)

accurate crystal structures

Jabeen, Saima, Palmer, Rex A., Potter, Brian S., Helliwell, Madeleine, Dines, Trevor J. and Chowdhry, Babur Z. (2009) Low temperature crystal structures of two rhodanine derivatives, 3-amino rhodanine and 3-methyl rhodanine: geometry of the rhodanine ring. Journal of Chemical Crystallography, 39 (2). pp. 151-156. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-008-9427-6)

CDAP

Mendham, Andrew P., Dines, Trevor J., Snowden, M.J., 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: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:10.1021/jp8037945)

cis-/trans-conformation

Mendham, Andrew P., Dines, Trevor J., Snowden, Martin J., 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: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:10.1021/ed084p1364)

crystal structure

Kausar, Nighat, Alexander, Bruce D., Palmer, Rex A., Potter, Brian S., Dines, Trevor J., Helliwell, Madeleine and Chowdhry, Babur Z. (2010) Low temperature crystal structure of N-Acetyl-L-Glutamic acid: comparison with the DFT calculated structure. Journal of Chemical Crystallography, 40 (7). pp. 602-607. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-010-9704-z)

Palmer, Rex A., Potter, Brian S., Mendham, Andrew P., Dines, Trevor J. and Chowdhry, Babur Z. (2010) Refined crystal structure and absolute configuration of the di-amino acid peptide cyclo(L-aspartyl-L-aspartyl): comparison with the DFT calculated structure. Journal of Chemical Crystallography, 40 (7). pp. 608-615. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-010-9705-y)

Jabeen, Saima, Palmer, Rex A., Potter, Brian S., Helliwell, Madeleine, Dines, Trevor J. and Chowdhry, Babur Z. (2009) Low temperature crystal structures of two rhodanine derivatives, 3-amino rhodanine and 3-methyl rhodanine: geometry of the rhodanine ring. Journal of Chemical Crystallography, 39 (2). pp. 151-156. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-008-9427-6)

cyclic di-amino acid peptide

Mendham, Andrew P., Spencer, John, Chowdhry, Babur Z., Dines, Trevor J., Mujahid, Muhammad, Palmer, Rex A., Tizzard, Graham J. and Coles, Simon J. (2011) X-ray crystallographic structure and absolute configuration of the cyclic Di-amino acid peptide: Cyclo(L-HomoCySH-L-HomoCySH). Journal of Chemical Crystallography, 41 (9). pp. 1328-1334. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-011-0098-3)

Mendham, Andrew P., Spencer, John, Chowdhry, Babur Z., Dines, Trevor J., Mujahid, Muhammad, Palmer, Rex A., Tizzard, Graham J. and Coles, Simon J. (2011) X-ray crystallographic structure of the cyclic di-amino acid peptide: N,N′-Diacetyl-cyclo(Gly-Gly). Journal of Chemical Crystallography, 41 (9). pp. 1323-1327. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-011-0097-4)

cyclic di-amino acid peptides

Mendham, Andrew P., Potter, Brian S., Palmer, Rex A., Dines, Trevor J., Mitchell, John C., 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:10.1002/jrs.2426)

Mendham, Andrew P., Palmer, Rex A., Potter, Brian S., Dines, Trevor J., Snowden, Martin J., 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:10.1002/jrs.2467)

Mendham, Andrew P., Dines, Trevor J., Snowden, M.J., 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:10.1002/jrs.2306)

Mendham, Andrew P., Dines, Trevor J., Withnall, Robert, Mitchell, John C. 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:10.1002/jrs.2307)

cyclic dipeptide

Mendham, Andrew P., Spencer, John, Chowdhry, Babur Z., Dines, Trevor J., Mujahid, Muhammad, Palmer, Rex A., Tizzard, Graham J. and Coles, Simon J. (2011) X-ray crystallographic structure of the cyclic di-amino acid peptide: N,N′-Diacetyl-cyclo(Gly-Gly). Journal of Chemical Crystallography, 41 (9). pp. 1323-1327. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-011-0097-4)

Palmer, Rex A., Potter, Brian S., Mendham, Andrew P., Dines, Trevor J. and Chowdhry, Babur Z. (2010) Refined crystal structure and absolute configuration of the di-amino acid peptide cyclo(L-aspartyl-L-aspartyl): comparison with the DFT calculated structure. Journal of Chemical Crystallography, 40 (7). pp. 608-615. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-010-9705-y)

cyclic dipeptides

Mendham, Andrew P., Spencer, John, Chowdhry, Babur Z., Dines, Trevor J., Mujahid, Muhammad, Palmer, Rex A., Tizzard, Graham J. and Coles, Simon J. (2011) X-ray crystallographic structure and absolute configuration of the cyclic Di-amino acid peptide: Cyclo(L-HomoCySH-L-HomoCySH). Journal of Chemical Crystallography, 41 (9). pp. 1328-1334. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-011-0098-3)

cyclic voltammetry

Alexander, Bruce, Crayston, Joe A. and Dines, Trevor J. (2007) Cyclic voltammetry and spectroelectrochemical study of nickel and cobalt diphenyltetraazaannulene complexes. Journal of Electroanalytical Chemistry, 605 (2). pp. 109-117. ISSN 0022-0728 (doi:10.1016/j.jelechem.2007.03.026)

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: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: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:10.1021/jp8037945)

deuterated isotopomers

Mendham, Andrew P., Dines, Trevor J., Snowden, Martin J., 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: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: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:10.1016/j.chemphys.2010.05.014)

Kausar, Nighat, Dines, Trevor J., Chowdhry, Babur Z. and Alexander, Bruce D. (2009) Vibrational spectroscopy and DFT calculations of the di-amino acid peptide L-aspartyl-L-glutamic acid in the zwitterionic state. Physical Chemistry Chemical Physics, 11 (30). pp. 6389-6400. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:10.1039/b903131f)

Alexander, Bruce D., Dines, Trevor J. and Longhurst, Rayne W. (2008) DFT calculations of the structures and vibrational spectra of the [Fe(bpy)(3)](2+) and [Ru(bpy)(3)](2+) complexes. Chemical Physics, 352 (1-3). pp. 19-27. ISSN 0301-0104 (doi:10.1016/j.chemphys.2008.05.010)

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:10.1002/jrs.2674)

DFT model

Kausar, Nighat, Alexander, Bruce D., Palmer, Rex A., Potter, Brian S., Dines, Trevor J., Helliwell, Madeleine and Chowdhry, Babur Z. (2010) Low temperature crystal structure of N-Acetyl-L-Glutamic acid: comparison with the DFT calculated structure. Journal of Chemical Crystallography, 40 (7). pp. 602-607. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-010-9704-z)

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:10.1039/b905008f)

dipeptides

Kausar, Nighat, Dines, Trevor J., Chowdhry, Babur Z. and Alexander, Bruce D. (2009) Vibrational spectroscopy and DFT calculations of the di-amino acid peptide L-aspartyl-L-glutamic acid in the zwitterionic state. Physical Chemistry Chemical Physics, 11 (30). pp. 6389-6400. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:10.1039/b903131f)

DKP ring conformations

Mendham, Andrew P., Spencer, John, Chowdhry, Babur Z., Dines, Trevor J., Mujahid, Muhammad, Palmer, Rex A., Tizzard, Graham J. and Coles, Simon J. (2011) X-ray crystallographic structure and absolute configuration of the cyclic Di-amino acid peptide: Cyclo(L-HomoCySH-L-HomoCySH). Journal of Chemical Crystallography, 41 (9). pp. 1328-1334. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-011-0098-3)

Mendham, Andrew P., Spencer, John, Chowdhry, Babur Z., Dines, Trevor J., Mujahid, Muhammad, Palmer, Rex A., Tizzard, Graham J. and Coles, Simon J. (2011) X-ray crystallographic structure of the cyclic di-amino acid peptide: N,N′-Diacetyl-cyclo(Gly-Gly). Journal of Chemical Crystallography, 41 (9). pp. 1323-1327. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-011-0097-4)

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:10.1016/j.saa.2010.10.028)

electrocatalysis

Alexander, Bruce, Crayston, Joe A. and Dines, Trevor J. (2007) Cyclic voltammetry and spectroelectrochemical study of nickel and cobalt diphenyltetraazaannulene complexes. Journal of Electroanalytical Chemistry, 605 (2). pp. 109-117. ISSN 0022-0728 (doi:10.1016/j.jelechem.2007.03.026)

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: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: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: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:10.1002/jrs.2573)

FTIR spectroscopy

Mendham, Andrew P., Dines, Trevor J., Snowden, Martin J., 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:10.1002/jrs.2293)

Alexander, Bruce D., Dines, Trevor J. and Longhurst, Rayne W. (2008) DFT calculations of the structures and vibrational spectra of the [Fe(bpy)(3)](2+) and [Ru(bpy)(3)](2+) complexes. Chemical Physics, 352 (1-3). pp. 19-27. ISSN 0301-0104 (doi:10.1016/j.chemphys.2008.05.010)

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: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:10.1021/jp8037945)

geometry of the rhodanine ring

Jabeen, Saima, Palmer, Rex A., Potter, Brian S., Helliwell, Madeleine, Dines, Trevor J. and Chowdhry, Babur Z. (2009) Low temperature crystal structures of two rhodanine derivatives, 3-amino rhodanine and 3-methyl rhodanine: geometry of the rhodanine ring. Journal of Chemical Crystallography, 39 (2). pp. 151-156. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-008-9427-6)

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:10.1021/jp8037945)

ion mobility

Lapthorn, Cris, Dines, Trevor J., Chowdhry, Babur Z., Perkins, George L. and Pullen, Frank S. (2013) Can ion mobility mass spectrometry and density functional theory help elucidate protonation sites in 'small' molecules? Rapid Communications in Mass Spectrometry, 27 (21). pp. 2399-2410. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:10.1002/rcm.6700)

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:10.1016/j.chemphys.2010.05.014)

Kausar, Nighat, Dines, Trevor J., Chowdhry, Babur Z. and Alexander, Bruce D. (2009) Vibrational spectroscopy and DFT calculations of the di-amino acid peptide L-aspartyl-L-glutamic acid in the zwitterionic state. Physical Chemistry Chemical Physics, 11 (30). pp. 6389-6400. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:10.1039/b903131f)

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: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:10.1021/jp8037945)

L-aspartyl-L-glutamic acid

Kausar, Nighat, Dines, Trevor J., Chowdhry, Babur Z. and Alexander, Bruce D. (2009) Vibrational spectroscopy and DFT calculations of the di-amino acid peptide L-aspartyl-L-glutamic acid in the zwitterionic state. Physical Chemistry Chemical Physics, 11 (30). pp. 6389-6400. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:10.1039/b903131f)

low temperature

Jabeen, Saima, Palmer, Rex A., Potter, Brian S., Helliwell, Madeleine, Dines, Trevor J. and Chowdhry, Babur Z. (2009) Low temperature crystal structures of two rhodanine derivatives, 3-amino rhodanine and 3-methyl rhodanine: geometry of the rhodanine ring. Journal of Chemical Crystallography, 39 (2). pp. 151-156. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-008-9427-6)

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:10.1021/jp8037945)

marcocycles

Alexander, Bruce, Crayston, Joe A. and Dines, Trevor J. (2007) Cyclic voltammetry and spectroelectrochemical study of nickel and cobalt diphenyltetraazaannulene complexes. Journal of Electroanalytical Chemistry, 605 (2). pp. 109-117. ISSN 0022-0728 (doi:10.1016/j.jelechem.2007.03.026)

mass spectrometry

Lapthorn, Cris, Dines, Trevor J., Chowdhry, Babur Z., Perkins, George L. and Pullen, Frank S. (2013) Can ion mobility mass spectrometry and density functional theory help elucidate protonation sites in 'small' molecules? Rapid Communications in Mass Spectrometry, 27 (21). pp. 2399-2410. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:10.1002/rcm.6700)

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:10.1021/jp8037945)

metal complexes

Alexander, Bruce D., Dines, Trevor J. and Longhurst, Rayne W. (2008) DFT calculations of the structures and vibrational spectra of the [Fe(bpy)(3)](2+) and [Ru(bpy)(3)](2+) complexes. Chemical Physics, 352 (1-3). pp. 19-27. ISSN 0301-0104 (doi:10.1016/j.chemphys.2008.05.010)

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: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: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: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: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:10.1002/jrs.2180)

N-acetyl-l-glutamic acid

Kausar, Nighat, Alexander, Bruce D., Palmer, Rex A., Potter, Brian S., Dines, Trevor J., Helliwell, Madeleine and Chowdhry, Babur Z. (2010) Low temperature crystal structure of N-Acetyl-L-Glutamic acid: comparison with the DFT calculated structure. Journal of Chemical Crystallography, 40 (7). pp. 602-607. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-010-9704-z)

neuropeptide

Kausar, Nighat, Alexander, Bruce D., Palmer, Rex A., Potter, Brian S., Dines, Trevor J., Helliwell, Madeleine and Chowdhry, Babur Z. (2010) Low temperature crystal structure of N-Acetyl-L-Glutamic acid: comparison with the DFT calculated structure. Journal of Chemical Crystallography, 40 (7). pp. 602-607. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-010-9704-z)

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:10.1002/jrs.2573)

Alexander, Bruce D., Dines, Trevor J. and Longhurst, Rayne W. (2008) DFT calculations of the structures and vibrational spectra of the [Fe(bpy)(3)](2+) and [Ru(bpy)(3)](2+) complexes. Chemical Physics, 352 (1-3). pp. 19-27. ISSN 0301-0104 (doi:10.1016/j.chemphys.2008.05.010)

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: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:10.1016/j.saa.2010.10.028)

quantum chemistry

Alexander, Bruce D., Dines, Trevor J. and Longhurst, Rayne W. (2008) DFT calculations of the structures and vibrational spectra of the [Fe(bpy)(3)](2+) and [Ru(bpy)(3)](2+) complexes. Chemical Physics, 352 (1-3). pp. 19-27. ISSN 0301-0104 (doi:10.1016/j.chemphys.2008.05.010)

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: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: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: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:10.1002/jrs.2573)

Kausar, Nighat, Dines, Trevor J., Chowdhry, Babur Z. and Alexander, Bruce D. (2009) Vibrational spectroscopy and DFT calculations of the di-amino acid peptide L-aspartyl-L-glutamic acid in the zwitterionic state. Physical Chemistry Chemical Physics, 11 (30). pp. 6389-6400. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:10.1039/b903131f)

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:10.1002/jrs.2674)

Mendham, Andrew P., Dines, Trevor J., Snowden, Martin J., 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: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:10.1002/jrs.2180)

resonance Raman spectroscopy

Alexander, Bruce D., Dines, Trevor J. and Longhurst, Rayne W. (2008) DFT calculations of the structures and vibrational spectra of the [Fe(bpy)(3)](2+) and [Ru(bpy)(3)](2+) complexes. Chemical Physics, 352 (1-3). pp. 19-27. ISSN 0301-0104 (doi:10.1016/j.chemphys.2008.05.010)

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:10.1021/ed084p1364)

rhodanine

Jabeen, Saima, Palmer, Rex A., Potter, Brian S., Helliwell, Madeleine, Dines, Trevor J. and Chowdhry, Babur Z. (2009) Low temperature crystal structures of two rhodanine derivatives, 3-amino rhodanine and 3-methyl rhodanine: geometry of the rhodanine ring. Journal of Chemical Crystallography, 39 (2). pp. 151-156. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-008-9427-6)

rhodanine derivative

Jabeen, Saima, Palmer, Rex A., Potter, Brian S., Helliwell, Madeleine, Dines, Trevor J. and Chowdhry, Babur Z. (2009) Low temperature crystal structures of two rhodanine derivatives, 3-amino rhodanine and 3-methyl rhodanine: geometry of the rhodanine ring. Journal of Chemical Crystallography, 39 (2). pp. 151-156. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-008-9427-6)

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: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:10.1039/b905008f)

ring geometry

Palmer, Rex A., Potter, Brian S., Mendham, Andrew P., Dines, Trevor J. and Chowdhry, Babur Z. (2010) Refined crystal structure and absolute configuration of the di-amino acid peptide cyclo(L-aspartyl-L-aspartyl): comparison with the DFT calculated structure. Journal of Chemical Crystallography, 40 (7). pp. 608-615. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-010-9705-y)

Jabeen, Saima, Palmer, Rex A., Potter, Brian S., Helliwell, Madeleine, Dines, Trevor J. and Chowdhry, Babur Z. (2009) Low temperature crystal structures of two rhodanine derivatives, 3-amino rhodanine and 3-methyl rhodanine: geometry of the rhodanine ring. Journal of Chemical Crystallography, 39 (2). pp. 151-156. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-008-9427-6)

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:10.1039/b905008f)

spectral assignments

Mendham, Andrew P., Dines, Trevor J., Snowden, Martin J., 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: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:10.1002/jrs.2180)

spectroelectrochemistry

Alexander, Bruce, Crayston, Joe A. and Dines, Trevor J. (2007) Cyclic voltammetry and spectroelectrochemical study of nickel and cobalt diphenyltetraazaannulene complexes. Journal of Electroanalytical Chemistry, 605 (2). pp. 109-117. ISSN 0022-0728 (doi:10.1016/j.jelechem.2007.03.026)

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:10.1039/b905008f)

tetraazaannulenes

Alexander, Bruce, Crayston, Joe A. and Dines, Trevor J. (2007) Cyclic voltammetry and spectroelectrochemical study of nickel and cobalt diphenyltetraazaannulene complexes. Journal of Electroanalytical Chemistry, 605 (2). pp. 109-117. ISSN 0022-0728 (doi:10.1016/j.jelechem.2007.03.026)

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: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: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:10.1016/j.chemphys.2010.05.014)

vibrational spectra

Mendham, Andrew P., Potter, Brian S., Palmer, Rex A., Dines, Trevor J., Mitchell, John C., 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:10.1002/jrs.2426)

Mendham, Andrew P., Palmer, Rex A., Potter, Brian S., Dines, Trevor J., Snowden, Martin J., 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:10.1002/jrs.2467)

Mendham, Andrew P., Dines, Trevor J., Snowden, M.J., 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:10.1002/jrs.2306)

Mendham, Andrew P., Dines, Trevor J., Withnall, Robert, Mitchell, John C. 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: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:10.1021/jp8037945)

x-ray crystal structure

Mendham, Andrew P., Spencer, John, Chowdhry, Babur Z., Dines, Trevor J., Mujahid, Muhammad, Palmer, Rex A., Tizzard, Graham J. and Coles, Simon J. (2011) X-ray crystallographic structure and absolute configuration of the cyclic Di-amino acid peptide: Cyclo(L-HomoCySH-L-HomoCySH). Journal of Chemical Crystallography, 41 (9). pp. 1328-1334. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-011-0098-3)

Mendham, Andrew P., Spencer, John, Chowdhry, Babur Z., Dines, Trevor J., Mujahid, Muhammad, Palmer, Rex A., Tizzard, Graham J. and Coles, Simon J. (2011) X-ray crystallographic structure of the cyclic di-amino acid peptide: N,N′-Diacetyl-cyclo(Gly-Gly). Journal of Chemical Crystallography, 41 (9). pp. 1323-1327. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:10.1007/s10870-011-0097-4)

X-ray crystallography

Mendham, Andrew P., Potter, Brian S., Palmer, Rex A., Dines, Trevor J., Mitchell, John C., 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:10.1002/jrs.2426)

Mendham, Andrew P., Palmer, Rex A., Potter, Brian S., Dines, Trevor J., Snowden, Martin J., 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:10.1002/jrs.2467)

Mendham, Andrew P., Dines, Trevor J., Snowden, M.J., 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:10.1002/jrs.2306)

Mendham, Andrew P., Dines, Trevor J., Withnall, Robert, Mitchell, John C. 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:10.1002/jrs.2307)

X-ray structure

Mendham, Andrew P., Potter, Brian S., Palmer, Rex A., Dines, Trevor J., Mitchell, John C., 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:10.1002/jrs.2426)

This list was generated on Sat Apr 21 14:44:41 2018 BST.