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)

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)

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)

DFT

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 and van Santen, Rutger A. (2009) Kinetic rates and linear free energy relationships for water dissociation on transition and noble metal dimers. The Journal of Physical Chemistry A, 113 (25). pp. 6971-6978. ISSN 1089-5639 (Print), 1520-5215 (Online) (doi:https://doi.org/10.1021/jp902139m)

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:https://doi.org/10.1021/acs.jpca.5b07607)

enzymes

Pang, Jiayun ORCID: 0000-0003-0689-8440 , 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:https://doi.org/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:https://doi.org/10.1021/acs.jpca.5b07607)

Fourier transform infrared (FTIR) spectroscopy

Pang, Jiayun ORCID: 0000-0003-0689-8440 , 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:https://doi.org/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: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)

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:https://doi.org/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: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)

metal dimers

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 and van Santen, Rutger A. (2009) Kinetic rates and linear free energy relationships for water dissociation on transition and noble metal dimers. The Journal of Physical Chemistry A, 113 (25). pp. 6971-6978. ISSN 1089-5639 (Print), 1520-5215 (Online) (doi:https://doi.org/10.1021/jp902139m)

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:https://doi.org/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:https://doi.org/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:https://doi.org/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:https://doi.org/10.1021/jp8037945)

transition metals

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 and van Santen, Rutger A. (2009) Kinetic rates and linear free energy relationships for water dissociation on transition and noble metal dimers. The Journal of Physical Chemistry A, 113 (25). pp. 6971-6978. ISSN 1089-5639 (Print), 1520-5215 (Online) (doi:https://doi.org/10.1021/jp902139m)

water dissociation

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 and van Santen, Rutger A. (2009) Kinetic rates and linear free energy relationships for water dissociation on transition and noble metal dimers. The Journal of Physical Chemistry A, 113 (25). pp. 6971-6978. ISSN 1089-5639 (Print), 1520-5215 (Online) (doi:https://doi.org/10.1021/jp902139m)

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)