Chemistry
School of Mathematics & Physical Sciences

Dr David M. Benoit

BSc (Lausanne), PhD (Lond)

David Benoit

Senior Lecturer in Physical Chemistry

Chemistry

  • Profile
  • Teaching
  • Research
  • Key publications

Profile

David obtained a 1st class degree in Chemistry from the University of Lausanne, Switzerland, in 1996. His final diploma work on "Ab initio computation of reaction profiles of transition metal complexes" was awarded the Ciba Prize in Chemistry. He obtained a Swiss National Science Foundation grant for study abroad that allowed him to undertake a Ph.D. in Theoretical Chemistry with David C. Clary FRS at University College London. He was the recipient of the Ramsay Memorial Medal in 1999 for his work on "diffusion quantum Monte Carlo simulations of hydrogen-bonded clusters", and also obtained the Overseas Research Student Award. In 2000, he held a post-doctoral fellowship at the Max-Plank-Institut fuer Festkoerperforschung in Stuttgart, Germany, working with Michele Parrinello on linear-response formalism applied to density functional theory.

In 2001, he moved with Michele Parrinello to the ETHZ Swiss Computing Centre (CSCS) in Manno, Switzerland, before taking a temporary lectureship in Physical Chemistry at Queen Mary, University of London, from 2002 to 2003. He was lecturer in Computational Chemistry at University College London from 2003 to 2004 and moved back to Queen Mary, University of London, towards the end of 2004. In 2005, he was awarded an Emmy-Noether/SFB-Nachwuchsgruppe grant from the German Research Foundation (DFG) and took up a post of research group leader in Computational Chemistry at the University of Ulm, Germany. He was appointed Lecturer in Physical Chemistry at the University of Hull in March 2011.

David was awarded a French "Qualification for Professorships in Theoretical Chemistry (section 31) and solid state and materials (section 28)" from the Comitee of French Universities (CNU) in March 2008. He was an invited lecturer in Theoretical Chemistry at Queen Mary, University of London, from 2005 to 2007, and an invited professor of Theoretical Chemistry at the Department of Theoretical Chemistry of the Universite Paris Est in Champs-sur-Marne, France, in May and October 2010. In November 2011, he was awarded a "Habilitation" degree from the University of Ulm, Germany, for his work on vibrational anharmonicity.

Departmental responsibilities

  • Chair of Staff Student Commitee
  • Member of the Departmental Quality Commitee
  • Member of Teaching and Student Affairs Committee

Teaching

Lectures courses

  • 06755 Advanced Topics in Materials Chemistry (Transport in porous media)
  • 06747 Advanced Topics in Nanotechnology (Surface Characterisation Techniques)
  • 06524/06013 Workshops in Physical Chemistry

Laboratory classes

  • 2nd year Labs in Physical Chemistry

Teaching interests

  • Physical Chemistry, with a focus on Computational Chemistry, Quantum Mechanics, Statistical Mechanics and Thermodynamics
  • Establishing connections between theoretical models and experimental applications
  • Usage of new technologies for teaching in Chemistry

Research

Research theme: Materials Chemistry
Research group: Theoretical Spectroscopy and Surfactants and Colloids

Research interests

  • Development and application of high-performance computing for quantum vibrational dynamics and properties of extended systems
  • Hydrogen-bonding and weak interactions in biological systems and nanostructures
  • Description of molecule–surface interactions

The activities of my research group can be divided into three main areas. Firstly, we are actively developing new methodologies to study the quantum vibrational dynamics of large systems on high-performance parallel computers and computational grids. Secondly, we focus on the theoretical description of nano-materials and the implications of anharmonicity on the nano-scale. Thirdly, we investigate intermolecular interactions, such as hydrogen bonds, that are the main driving force behind self-assembly in complex molecular (bio)systems, and also their contribution to vibrational dynamics.

We have shown by developing new approaches based on high-performance parallel computing and computational grids that we are able to investigate systems that are beyond the reach of conventional vibrational methods (peptides and adsorbed systems). In particular we focus on the theoretical study of model proteins in order to understand the subtle balance of weak interactions between amino acids that leads to the formation of nano-scale biostructures. By combining our approach with periodic density functional codes we can also investigate molecule–surface interactions and self-organisation in adsorbed systems. This area of nanotechnology is currently under extensive development, and vibrations play an important role in inelastic transport processes and activated desorption. Thus far, very few theoretical tools are able to predict or rationalise experimental observations at interfaces.

Our aim is to further enhance our understanding of spectroscopic observations and thus facilitate spectrum–structure correlations. Moreover, a rigorous comparison between experimental data and theoretical predictions enables us to assess the accuracy of electronic structure techniques and develop improved schemes for the determination of complex potential energy surfaces.

We currently have a number of productive collaborations with groups from Physics, Chemistry, Biochemistry, Surface Science and Computer Science across the UK and Europe. Our collaborative work is often the driving force for further method development and thus contributes to a synergy between the groups involved.

Key publications

  • Resolution of pentafluorophenyl 2-phenylpropanoate using combinations of quasi-enantiomeric oxazolidin-2-ones, N. Al Shaye, D. M. Benoit, S. Chavda, E. Coulbeck, M. Dingjan, J. Eames, Y. Yohannes, Tetrahedron: Asymmetry, 2011, 22, 413-38. doi: 10.1016/j.tetasy.2011.02.022
  • Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: Application to formaldehyde, S. Y. Y. Wong, D. M. Benoit, M. Lewerenz, A. Brown, and P. N. Roy, J. Chem. Phys., 2011, 134, 094110. doi: 10.1063/1.3553179
  • Vibrations of a single adsorbed organic molecule: anharmonicity matters!, I. S. Ulusoy, Y. Scribano, D. M. Benoit, A. Tschetschetkin, N. Maurer, B. Koslowski, and P. Ziemann, PCCP, 2011, 13, 612-8. doi: 10.1039/c0cp01289k
  • Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis, Y. Scribano, D. M. Lauvergnat, and D. M. Benoit, J. Chem. Phys., 2010, 133, 094103 doi: 10.1063/1.3476468
  • Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine, I. Respondek and D. M. Benoit, J. Chem. Phys., 2009, 131, 054109. doi: 10.1063/1.3193708

Full publication list

  • Resolution of pentafluorophenyl 2-phenylpropanoate using combinations of quasi-enantiomeric oxazolidin-2-ones, N. Al Shaye, D. M. Benoit, S. Chavda, E. Coulbeck, M. Dingjan, J. Eames, Y. Yohannes, Tetrahedron: Asymmetry, 2011, 22, 413-38. doi: 10.1016/j.tetasy.2011.02.022
  • Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: Application to formaldehyde, S. Y. Y. Wong, D. M. Benoit, M. Lewerenz, A. Brown, and P. N. Roy, J. Chem. Phys., 2011, 134, 094110. doi: 10.1063/1.3553179
  • Vibrations of a single adsorbed organic molecule: anharmonicity matters!, I. S. Ulusoy, Y. Scribano, D. M. Benoit, A. Tschetschetkin, N. Maurer, B. Koslowski, and P. Ziemann, PCCP, 2011, 13, 612-8. doi: 10.1039/c0cp01289k
  • Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis, Y. Scribano, D. M. Lauvergnat, and D. M. Benoit, J. Chem. Phys., 2010, 133, 094103. doi: 10.1063/1.3476468
  • Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine, I. Respondek and D. M. Benoit, J. Chem. Phys., 2009, 131, 054109. doi: 10.1063/1.3193708
  • Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study, D. Kunzel, T. Markert, A. Gross, and D. M. Benoit, PCCP, 2009, 11, 8867-78. doi: 10.1039/b907443k
  • Rationalising the vibrational spectra of biomolecules using atomistic simulations, D. M. Benoit, Frontiers in Bioscience, 2009, 14, 4229-41. doi: 10.2741/3525
  • Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis, Y. Scribano and D. M. Benoit, Chem. Phys. Lett., 2008, 458, 384-7. doi: 10.1016/j.cplett.2008.05.001
  • Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers, D. M. Benoit, J. Chem. Phys., 2008, 129. doi: 10.1063/1.3040427
  • On the structure and chiroptical properties of (S)-4-isopropyl-oxazolidin-2-one, D. Benoit, E. Coulbeck, J. Eames, and M. Motevalli, Tetrahedron-Asymmetry, 2008, 19, 1068-77. doi: 10.1016/j.tetasy.2008.03.032
  • Calculation of vibrational frequencies through a variational reduced-coupling approach, Y. Scribano and D. M. Benoit, J. Chem. Phys., 2007, 127. doi: 10.1063/1.2798104
  • Spectroscopic, structural and theoretical investigation of alkenyl ruthenium complexes supported by sulfur-nitrogen mixed-donor ligands, J. Wilton-Ely, M. Wang, D. M. Benoit, and D. A. Tocher, Eur. J. Inorg. Chem., 2006, 3068-78. doi: 10.1002/ejic.200600241
  • Synthesis, structural characterization, experimental, and computational spectrophotometric studies of 8-quinolinyloxymethyphosphonate compounds, S. P. Man, D. M. Benoit, E. Buchaca, F. Esan, M. Motevalli, J. Wilson, and A. Sullivan, Inorg. Chem., 2006, 45, 5328-37. doi: 10.1021/ic052085g
  • Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm, D. M. Benoit, J. Chem. Phys., 2006, 125. doi: 10.1063/1.2423006
  • Lone pair effects in trihalo-stannate and -plumbate anions in the crystal structures of Sr(MX3)2 . 5H2O(M = Sn, X = Cl, Br; M = Pb, X = Br): A joint crystallographic and electronic structure calculation approach, I. Abrahams, D. Z. Demetriou, E. Vordemvenne, K. Mustarde, and D. M. Benoit, Polyhedron, 2006, 25, 996-1002. doi: 10.1016/j.poly.2005.11.023
  • C-H ... O Hydrogen bonding induced conformation of (S,S)-1,3-benzenedisulfonyl bis[(4S)-4-(ethyl ester)-oxazolidin-2-one], D. M. Benoit, G. S. Coumbarides, M. Dingjan, J. Eames, S. Ghilagaber, and M. Motevalli, Crystengcomm, 2005, 7, 454-7. doi: 10.1039/b504667j
  • Density-functional-theory-based study of the dehydroxylation behaviour of aluminous dioctahedral 2:1 layer-type clay minerals, S. Stackhouse, P. V. Coveney, and D. M. Benoit, J. Phys. Chem. B, 2004, 108, 9685-94. doi: 10.1021/jp037608p
  • The synthesis of unsymmetrically N-substituted chiral 1,4,7-triazacyclononanes, J. E. W. Scheuermann, K. F. Sibbons, D. M. Benoit, M. Motevalli, and M. Watkinson, Org. Biomol. Chem., 2004, 2, 2664-70. doi: 10.1039/b409259g
  • Fast vibrational self-consistent field calculations through a reduced mode-mode coupling scheme, D. M. Benoit, J. Chem. Phys., 2004, 120, 562-73. doi: 10.1063/1.1631817
  • Accurate total energies without self-consistency, D. M. Benoit, D. Sebastiani, and M. Parrinello, Phys. Rev. Lett., 2001, 87, art. no.-226401. doi: 10.1103/PhysRevLett.87.226401
  • Ab initio and diffusion Monte Carlo study of uracil-water, thymine-water, cytosine-water, and cytosine-(water)2, T. van Mourik, D. M. Benoit, S. L. Price, and D. C. Clary, PCCP, 2000, 2, 1281-90. doi:10.1039/a909183a
  • Mechanism of the S -> N isomerization and aquation of the thiocyanato pentaammine cobalt(III) ion, F. P. Rotzinger and D. M. Benoit, Inorg. Chem., 2000, 39, 944-52. doi: 10.1021/ic990948y
  • H-densities: A new concept for hydrated molecules, D. C. Clary, D. M. Benoit, and T. Van Mourik, Acc. Chem. Res., 2000, 33, 441-7. doi: 10.1021/ar9800643
  • Quantum simulation of phenol-water clusters, D. M. Benoit and D. C. Clary, J. Phys. Chem. A, 2000, 104, 5590-9. doi: 10.1021/jp994420q
  • Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters, D. M. Benoit and D. C. Clary, J. Chem. Phys., 2000, 113, 5193-202. doi: 10.1063/1.1288788
  • Diffusion Monte Carlo simulations of methanol-water clusters, J. L. Iosue, D. M. Benoit, and D. C. Clary, Chem. Phys. Lett., 1999, 301, 275-80. doi:10.1016/S0009-2614(99)00035-4
  • Diffusion Monte Carlo simulations of the dipole-bound state of the water dimer anion, D. C. Clary and D. M. Benoit, J. Chem. Phys., 1999, 111, 10559-65. doi: 10.1063/1.480409
  • Speed improvement of diffusion quantum Monte Carlo calculations on weakly bound clusters, D. M. Benoit, A. X. Chavagnac, and D. C. Clary, Chem. Phys. Lett., 1998, 283, 269-76. doi:10.1016/S0009-2614(97)01396-1
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