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Computational Chemistry & Nanostructures

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Written by Dr David M. Benoit   
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  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]
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©2005 Theory Group - SFB 569
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