个人简介

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.

研究领域

Materials Chemistry

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.

近期论文

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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