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Group by: Creators | Item Type | Uncontrolled Keywords | No Grouping
Number of items: 18.

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)

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)

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)

DFT calculations

Chowdhry, Babur, Dines, Trevor, Mendham, Andrew and Ryall, John (2015) Infrared and raman spectroscopy of eugenol, isoeugenol, and methyl eugenol: Conformational analysis and vibrational assignments from density functional theory calculations of the anharmonic fundamentals. The Journal of Physical Chemistry A, 119 (46). pp. 11280-11292. ISSN 1089-5639 (Print), 1520-5215 (Online) (doi:10.1021/acs.jpca.5b07607)

enzymes

Pang, Jiayun, Scrutton, Nigel S., de Visser, Sam P. and Sutcliffe, Michael J. (2009) Assignment of the vibrational spectra of enzyme-bound tryptophan tryptophyl quinones using a combined QM/MM approach. The Journal of Physical Chemistry A, 114 (2). pp. 1212-1217. ISSN 1089-5639 (Print), 1520-5215 (Online) (doi:10.1021/jp910161k)

eugenol

Chowdhry, Babur, Dines, Trevor, Mendham, Andrew and Ryall, John (2015) Infrared and raman spectroscopy of eugenol, isoeugenol, and methyl eugenol: Conformational analysis and vibrational assignments from density functional theory calculations of the anharmonic fundamentals. The Journal of Physical Chemistry A, 119 (46). pp. 11280-11292. ISSN 1089-5639 (Print), 1520-5215 (Online) (doi:10.1021/acs.jpca.5b07607)

Fourier transform infrared (FTIR) spectroscopy

Pang, Jiayun, Scrutton, Nigel S., de Visser, Sam P. and Sutcliffe, Michael J. (2009) Assignment of the vibrational spectra of enzyme-bound tryptophan tryptophyl quinones using a combined QM/MM approach. The Journal of Physical Chemistry A, 114 (2). pp. 1212-1217. ISSN 1089-5639 (Print), 1520-5215 (Online) (doi:10.1021/jp910161k)

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)

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)

isoeugenol

Chowdhry, Babur, Dines, Trevor, Mendham, Andrew and Ryall, John (2015) Infrared and raman spectroscopy of eugenol, isoeugenol, and methyl eugenol: Conformational analysis and vibrational assignments from density functional theory calculations of the anharmonic fundamentals. The Journal of Physical Chemistry A, 119 (46). pp. 11280-11292. ISSN 1089-5639 (Print), 1520-5215 (Online) (doi:10.1021/acs.jpca.5b07607)

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)

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)

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)

methyl eugenol

Chowdhry, Babur, Dines, Trevor, Mendham, Andrew and Ryall, John (2015) Infrared and raman spectroscopy of eugenol, isoeugenol, and methyl eugenol: Conformational analysis and vibrational assignments from density functional theory calculations of the anharmonic fundamentals. The Journal of Physical Chemistry A, 119 (46). pp. 11280-11292. ISSN 1089-5639 (Print), 1520-5215 (Online) (doi:10.1021/acs.jpca.5b07607)

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)

raman

Chowdhry, Babur, Dines, Trevor, Mendham, Andrew and Ryall, John (2015) Infrared and raman spectroscopy of eugenol, isoeugenol, and methyl eugenol: Conformational analysis and vibrational assignments from density functional theory calculations of the anharmonic fundamentals. The Journal of Physical Chemistry A, 119 (46). pp. 11280-11292. ISSN 1089-5639 (Print), 1520-5215 (Online) (doi:10.1021/acs.jpca.5b07607)

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)

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)

This list was generated on Thu Apr 19 14:36:40 2018 BST.