Dr David M Benoit

Senior Lecturer in Physical Chemistry

Faculty of Science and Engineering

School of Mathematics and Physical Sciences


+44 (0) 1482 465283

David was appointed lecturer at the University of Hull in 2011 and promoted to senior lecturer in 2014.

He previously led a research group in computational chemistry at the University of Ulm, Germany, from 2005.

This followed lectureships in physical chemistry at Queen Mary, University of London (2002–2003) and in computational chemistry at University College London (2003–2004), returning to Queen Mary towards the end of 2004.

David held a post-doctoral fellowship at the MPI-FKF in Stuttgart, Germany, working with Michele Parrinello, in 2000 before moving to the ETHZ Swiss National Supercomputing Centre in Manno, Switzerland, in 2001.


Research Interests

  • Development and application of high-performance computing for quantum vibrational dynamics
  • Hardware-accelerated computing / new architectures
  • Astrochemistry on ice surfaces and interstellar dust grains
  • Molecule–surface interactions
  • Biological signalling and environmental changes
  • Hydrogen-bonding and weak interactions in biological systems

Research groups

  • E A Milne Centre for Astrophysics
  • G W Gray Centre for Advanced Materials


C.C. Roggatz, M. Lorch, J.D. Hardege and D.M. Benoit, 'Ocean acidification affects marine chemical communication by changing structure and function of peptide signalling molecules', Global Change Biology, 22 (2016) 3914. doi: 10.1111/gcb.13354

D.M. Benoit, 'Vibrational Signature of a Single Water Molecule Adsorbed on Pt(111): Toward a Reliable Anharmonic Description', Journal of Physical Chemistry A, 119 (2015) 11583. doi: 10.1021/acs.jpca.5b08543

I. S. Ulusoy, Y. Scribano, D. M. Benoit, A. Tschetschetkin, N. Maurer, B. Koslowski and P. Ziemann, 'Vibrations of a single adsorbed organic molecule: anharmonicity matters!', Physical Chemistry Chemical Physics, 13 (2011) 612. doi: 10.1039/C0CP01289K

Y. Scribano, D.M. Lauvergnat, and D.M. Benoit, 'Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis', Journal of Chemical Physics, 133 (2010) 094103. doi: 10.1063/1.3476468

Y. Scribano and D.M. Benoit, 'Iterative active-space selection for vibrational configuration interaction calculations using a reduced coupling VSCF basis', Chemical Physics Letters, 458 (2008) 384–387. doi: 10.1016/j.cplett.2008.05.001

Full list


Programmes taught on

Modules list

  • Physical Spectroscopy
  • Computational Modeling
  • Statistical Mechanics
  • Formal Quantum Mechanics
  • Advanced Topics in Materials Chemistry (Transport in porous media)
  • Computational Chemistry

Teaching awards and accolades

  • HEA Fellowship (2012)
  • Student-Led Teaching Award for best supervisor (2017)
  • Student-Led Teaching Award for Innovative Teaching (2016)

Professional highlights

Academic qualifications

  • BSc Chemistry, first class, University of Lausanne, Switzerland (1996)
  • PhD in Theoretical Chemistry, University College London

External roles

  • Committee member of the Royal Society of Chemistry Theoretical Chemistry Group

Awards and accolades

  • Awarded Ciba Prize in Chemistry for his final diploma work, on 'Ab initio computation of reaction profiles of transition metal complexes', for his degree at the University of Lausanne, Switzerland
  • Awarded a Swiss National Science Foundation grant for study abroad that allowed him to undertake his PhD in Theoretical Chemistry with David C Clary FRS at University College London
  • Awarded 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
  • Awarded an Emmy-Noether/SFB-Nachwuchsgruppe grant in 2005 from the German Research Foundation (DFG)
  • 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
  • Awarded a "Habilitation" degree from the University of Ulm, Germany in 2011, for his work on vibrational anharmonicity