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Robert Withnall
Researcher at Brunel University London
Publications - 14
Citations - 255
Robert Withnall is an academic researcher from Brunel University London. The author has contributed to research in topics: Raman spectroscopy & Cyclohexane conformation. The author has an hindex of 9, co-authored 14 publications receiving 226 citations. Previous affiliations of Robert Withnall include University of Greenwich.
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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
TL;DR: DFT calculations of the structures and vibrational spectra of the zwitterions in aqueous solution at the B3-LYP/cc-pVDZ level were found to require both explicit and implicit solvation models, providing a satisfactory fit to observed IR and Raman spectra.
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Computational Chemistry Using Modern Electronic Structure Methods.
TL;DR: In this article, a concise introduction to modern quantum chemical methods for molecular modeling and the calculation of molecular properties is provided, which include treatment of electron correlation, leading to calculations of molecular geometries and spectroscopic properties that are very close to experimental data.
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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
TL;DR: In this paper, the vibrational spectra of cyclic di-amino acid peptides (CDAPs) have been investigated and a good correlation between experimental and calculated vibrational bands for the three CDAPs was made.
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Surface-enhanced Raman scattering studies of rhodanines: evidence for substrate surface-induced dimerization
TL;DR: There is evidence that, under the experimental conditions used, rhodanine undergoes a nanoparticle surface-induced reaction resulting in the formation of a dimeric species via the active methylene group in a process which is analogous to the Knoevenagel reaction.
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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)
TL;DR: In this article, the authors reported that the minimum energy structure is a boat conformation for the diketopiperazine (DKP) ring with both L-Beryl side chains being folded slightly above the ring and an additional structure of higher energy (15.16 kJ mol(-1)) has been calculated for a DKP ring with a planar geometry.