Items where Author is "Withnall, Robert"
 | Up a level |
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., Palmer, Rex A., Potter, Brian S., Dines, Trevor J., Snowden, Martin J., Withnall, Robert and Chowdhry, Babur Z. (2010) 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., Potter, Brian S., Palmer, Rex A., Dines, Trevor J., Mitchell, John C., Withnall, Robert and Chowdhry, Babur Z. (2010) 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., 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 (electronic) (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 (doi:10.1021/jp8037945)
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 (electronic) (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 (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)
cis/trans conformation
Kausar, Nighat, Alexander, Bruce D., Dines, Trevor J., Withnall, Robert and Chowdhry, Babur Z. (2009) Vibrational spectroscopy and DFT calculations of di-amino acid peptides: α- and β-N-acetyl-L-Asp-L-Glu in the solid state. Journal of Raman Spectroscopy, 40 (6). pp. 661-669. ISSN 0377-0486 (print), 1097-4555 (electronic) (doi:10.1002/jrs.2179)
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 (Web) (doi:10.1021/ed084p1364)
cyclic di-amino acid peptides
Mendham, Andrew P., Palmer, Rex A., Potter, Brian S., Dines, Trevor J., Snowden, Martin J., Withnall, Robert and Chowdhry, Babur Z. (2010) 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., Potter, Brian S., Palmer, Rex A., Dines, Trevor J., Mitchell, John C., Withnall, Robert and Chowdhry, Babur Z. (2010) 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., 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 (electronic) (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)
density functional theory
Ryall, John P., 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). 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 (Web) (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 (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)
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)
Kausar, Nighat, Alexander, Bruce D., Dines, Trevor J., Withnall, Robert and Chowdhry, Babur Z. (2009) Vibrational spectroscopy and DFT calculations of di-amino acid peptides: α- and β-N-acetyl-L-Asp-L-Glu in the solid state. Journal of Raman Spectroscopy, 40 (6). pp. 661-669. ISSN 0377-0486 (print), 1097-4555 (electronic) (doi:10.1002/jrs.2179)
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)
drugs
Ryall, John P., 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). 918-925 . ISSN 1386-1425 (doi:10.1016/j.saa.2010.10.028)
excipients
Ryall, John P., 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). 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 di-amino acid peptides: α- and β-N-acetyl-L-Asp-L-Glu in the solid state. Journal of Raman Spectroscopy, 40 (6). pp. 661-669. ISSN 0377-0486 (print), 1097-4555 (electronic) (doi:10.1002/jrs.2179)
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 P., 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). 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)
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 (Web) (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 (doi: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 (doi: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: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: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 (doi: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 (doi: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 (doi: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: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 (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)
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)
organic molecules
Ryall, John P., 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). 918-925 . ISSN 1386-1425 (doi:10.1016/j.saa.2010.10.028)
polymers
Ryall, John P., 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). 918-925 . ISSN 1386-1425 (doi:10.1016/j.saa.2010.10.028)
Raman
Ryall, John P., 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). 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)
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 di-amino acid peptides: α- and β-N-acetyl-L-Asp-L-Glu in the solid state. Journal of Raman Spectroscopy, 40 (6). pp. 661-669. ISSN 0377-0486 (print), 1097-4555 (electronic) (doi:10.1002/jrs.2179)
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)
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 (Web) (doi: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: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)
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 di-amino acid peptides: α- and β-N-acetyl-L-Asp-L-Glu in the solid state. Journal of Raman Spectroscopy, 40 (6). pp. 661-669. ISSN 0377-0486 (print), 1097-4555 (electronic) (doi:10.1002/jrs.2179)
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)
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)
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 (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., Palmer, Rex A., Potter, Brian S., Dines, Trevor J., Snowden, Martin J., Withnall, Robert and Chowdhry, Babur Z. (2010) 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., Potter, Brian S., Palmer, Rex A., Dines, Trevor J., Mitchell, John C., Withnall, Robert and Chowdhry, Babur Z. (2010) 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., 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 (electronic) (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 (doi:10.1021/jp8037945)
X-ray crystallography
Mendham, Andrew P., Palmer, Rex A., Potter, Brian S., Dines, Trevor J., Snowden, Martin J., Withnall, Robert and Chowdhry, Babur Z. (2010) 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., Potter, Brian S., Palmer, Rex A., Dines, Trevor J., Mitchell, John C., Withnall, Robert and Chowdhry, Babur Z. (2010) 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., 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 (electronic) (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. (2010) 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)
α- and β-N-acetyl-Asp-L-Glu
Kausar, Nighat, Alexander, Bruce D., Dines, Trevor J., Withnall, Robert and Chowdhry, Babur Z. (2009) Vibrational spectroscopy and DFT calculations of di-amino acid peptides: α- and β-N-acetyl-L-Asp-L-Glu in the solid state. Journal of Raman Spectroscopy, 40 (6). pp. 661-669. ISSN 0377-0486 (print), 1097-4555 (electronic) (doi:10.1002/jrs.2179)