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Written by Dr David M. Benoit   
  1. M. Prakash, K. Mathivon, D.M. Benoit, G. Chambaud and M. Hochlaf “Carbon dioxide interaction with isolated imidazole or attached on gold clusters and surface: competition between σ H-bond and π stacking interaction”, Physical Chemistry Chemical Physics, 16 (2014) 12503. [10.1039/C4CP01292E]
  2. D.V. Griffiths, D.M. Benoit, Y.-K. Cheong, P. Duncanson and X. Han “Novel Ylidic Phosphoryl Compounds from Halogenated Furan-2,5-Diones with Trivalent Phosphorus Esters: Application of this Approach to New Trisphosphonates Containing a Geminal Bisphosphonate Unit”, Phosphorus, Sulfur, and Silicon and the Related Elements, 189 (2014) 1013. [10.1080/10426507.2014.905570]
  3. S.K. Chulkov and D.M. Benoit “A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: Acetylene on Cu(001)”, Journal of Chemical Physics, 139 (2013) 214704. [10.1063/1.4829461]
  4. T.J. Prior, J.A. Armstrong, D.M. Benoit and K.L. Marshall “The structure of the melamine–cyanuric acid co-crystal”, CrystEngComm15 (2013) 5838. [10.1039/c3ce40709h]
  5. B. Koslowski, N. Maurer, M. Stocker, S. Chulkov, D.M. Benoit and P. Ziemann, “Analysis of rich inelastic electron tunneling spectra: case study of terthiophene on Au(111)”, Review of Scientific Instruments, 84 (2013) 043907. [10.1063/1.4803008]
  6. L.A. Mancera and D.M. Benoit, “Towards an understanding of the vibrational spectrum of the neutral Au7 cluster”, Physical Chemistry Chemical Physics, 15 (2013) 1929. [10.1039/c2cp43211k]
  7. K. Kuepper, D.M. Benoit, U. Wiedwald, F. Mögele, A. Meyering, M. Neumann, J.-P. Kappler, L. Joly, S. Weidle, B. Rieger and P. Ziemann, "Precise Chemical, Electronic and Magnetic Structure of Binuclear Complexes Studied by Means of X-Ray Spectroscopies and Theoretical Methods", Journal of Physical Chemistry C, 115 (2011) 25030. [10.1021/jp2069804]
  8. D. Domin and D.M. Benoit, "Assessing spin-component scaled second-order Møller-Plesset theory using anharmonic frequencies", ChemPhysChem, 12 (2011) 3383. [10.1002/cphc.201100499]
  9. D. M. Benoit, P. Ectors, P. Duchstein, J. Breu and D. Zahn, "A new polymorph (IV) of benzamide: Structural characterization and mechanism of the I↔IV phase transition", Chemical Physics Letters514 (2011) 274. [10.1016/j.cplett.2011.08.071]
  10. D. M. Benoit, B. Madebene, I. Ulusoy, L. Mancera, Y. Scribano, S. Chulkov, "Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces", Beilstein Journal of Nanotechnology, 2 (2011) 427. [10.3762/bjnano.2.48]
  11. N. Al Shaye, D. M. Benoit, S. Chavda, E. Coulbeck, M. Dingjan, J. Eames, Y. Yohannes, "Resolution of pentafluorophenyl 2-phenylpropanoate using combinations of quasi-enantiomeric oxazolidin-2-ones", Tetrahedron: Asymmetry, 22 (2011) 413. [10.1016/j.tetasy.2011.02.022]
  12. H. Lang, C. Mosch, B. Boegel, D.M. Benoit and W. Minker, "An Avatar-Based Help System for Web-Portals", Lecture Notes in Computer Science, 6762 (2011) 537 [10.1007/978-3-642-21605-3_59]
  13. S. Y. Y. Wong, D. M. Benoit, M. Lewerenz, A. Brown and P.-N. Roy, "Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: Application to formaldehyde", Journal of Chemical Physics134 (2011) 094110. [10.1063/1.3553179]
  14. 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. [10.1039/C0CP01289K]
  15. Y. Scribano, D.M. Lauvergnat, and D.M. Benoit, "Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis", Journal of Chemical Physics133 (2010) 094103. [10.1063/1.3476468]
  16. I. Respondek and D.M. Benoit, "Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine", Journal of Chemical Physics131 (2009) 054109. [10.1063/1.3193708]
  17. D. Künzel, T. Markert, A. Groß and D.M. Benoit, "Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study", Physical Chemistry Chemical Physics, 11 (2009) 8867. [10.1039/b907443k]
  18. D.M. Benoit, "Rationalising the vibrational spectra of biomolecules using atomistic simulations", Frontiers in Bioscience14 (2009) 4229. [10.2741/3525]
  19. D.M. Benoit, "Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers", Journal of Chemical Physics, 129 (2008) 234304. [10.1063/1.3040427]
  20. 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. [10.1016/j.cplett.2008.05.001]
  21. D. Benoit, E. Coulbeck, J. Eames and M. Motevalli, "On the structure and chiroptical properties of (S)-4-isopropyl-oxazolidin-2-one", Tetrahedron: Asymmetry, 19 (2008) 1068. [10.1016/j.tetasy.2008.03.032]
  22. Y. Scribano and D.M. Benoit, "Calculation of vibrational frequencies through a variational reduced-coupling approach", Journal of Chemical Physics, 127 (2007) 164118. [10.1063/1.2798104]
  23. D.M. Benoit, "Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm", Journal of Chemical Physics, 125 (2006) 244110. [10.1063/1.2423006]
  24. J.D.E.T. Wilton-Ely, M. Wang, D.M. Benoit and D.A. Tocher, "Spectroscopic, Structural and Theoretical Investigation of Alkenyl Ruthenium Complexes Supported by Sulfur–Nitrogen Mixed-Donor Ligands", European Journal of Inorganic Chemistry, 17 (2006) 3068–3078. [10.1002/ejic.200600241]
  25. S.P.Man, D.M. Benoit, E. Buchaca, F. Esan, M. Motevalli, J. Wilson and A. Sullivan, "Synthesis, Structural Characterization, Experimental, and Computational Spectrophotometric Studies of 8-Quinolinyloxymethyphosphonate Compounds", Inorganic Chemistry, 45 (2006) 5328–5328. [10.1021/ic052085g]
  26. I. Abrahams, D.Z. Demetriou, E. Vordemvenne, K. Mustarde and D.M. Benoit, "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", Polyhedron, 25 (2006) 996–1002. [10.1016/j.poly.2005.11.023]
  27. D.M. Benoit, G.S. Coumbarides, M. Dingjan, J. Eames, S. Ghilagaberb and M. Motevalli, "C–H…O Hydrogen bonding induced conformation of (S,S)-1,3-benzenedisulfonyl bis[(4S)-4-(ethyl ester)-oxazolidin-2-one]", CrystEngComm, 7 (2005) 454–457. [10.1039/b504667j]
  28. J.E.W. Scheuermann, K.F. Sibbons, D.M. Benoit, M. Motevalli and M. Watkinson, "The synthesis of unsymmetrically N-substituted chiral 1,4,7-triazacyclononanes", Organic & Biomolecular Chemistry, 2 (2004) 2664–2670. [10.1039/b409259g]
  29. S. Stackhouse, P.V. Coveney and D.M. Benoit, "Density functional theory based study of the dehydroxylation behaviour of aluminous dioctahedral 2:1 layer type clay minerals", Journal of Physical Chemistry B, 108 (2004) 9685–9694. [10.1021/jp037608p]
  30. D.M. Benoit, "Fast vibrational self-consistent field calculations through a reduced mode-mode coupling scheme", Journal of Chemical Physics, 120 (2004) 562–573. [10.1063/1.1631817]
  31. D.M. Benoit, D. Sebastiani and M. Parrinello, "Accurate total energies without self-consistency", Physical Review Letters, 87 (2001) 226401–226404. [10.1103/PhysRevLett.87.226401]
  32. D.M. Benoit and D.C. Clary, "Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters", Journal of Chemical Physics, 113 (2000) 5193–5202. [10.1063/1.1288788]
  33. T. van Mourik, D.M. Benoit, S.L. Price and D.C. Clary, "Ab initio and diffusion Monte Carlo study of uracil–water, thymine–water, cytosine–water, and cytosine–(water)2", Physical Chemistry Chemical Physics, 2 (2000) 1281–1290. [10.1039/a909183a]
  34. D.M. Benoit and D.C. Clary, "Quantum simulation of phenol–water clusters", Journal of Physical Chemistry A, 104 (2000) 5590–5599. [10.1021/jp994420q]
  35. D.C. Clary, D.M. Benoit and T. van Mourik, "H-densities: a new concept for hydrated molecules", Accounts of Chemical Research, 33 (2000) 441–447. [10.1021/ar9800643]
  36. F.P. Rotzinger and D.M. Benoit, "Mechanism of the S-->N isomerization and aquation of the thiocyanato pentaammine cobalt(III) ion", Inorganic Chemistry, 39 (2000) 944–952. [10.1021/ic990948y]
  37. D.C. Clary and D.M. Benoit, "Diffusion Monte Carlo simulation of the dipole-bound state of the water dimer anion", Journal of Chemical Physics, 111 (1999) 10559–10565. [10.1063/1.480409]
  38. J.L. Iosue, D.M. Benoit and D.C. Clary, "Diffusion Monte Carlo simulation of methanol–water clusters", Chemical Physics Letters, 301 (1999) 275–280. [10.1016/S0009-2614(99)00035-4]
  39. D.M. Benoit, A.X. Chavagnac and D.C. Clary, "Speed improvement of diffusion quantum Monte Carlo calculations on weakly bound clusters", Chemical Physics Letters, 283 (1998) 269–276. [10.1016/S0009-2614(97)01396-1]

Book Review

  1. D.M. Benoit "Entangled World: The Fascination of Quantum Information and Computation. Edited by Jürgen Audretsch", ChemPhysChem, 7 (2006) 2607. [10.1002/cphc.200600275]
©2005 Theory Group - SFB 569