Towards molecular movies:exploring reaction dynamics using electron diffraction

Research output

Research output per year 2011 2013 2014 2015 2016 2019

• 23 Article
• 1 Chapter

Research output per year

Research output per year

Search results

• 2019

  Icosahedral Carbaboranes with Peripheral Hydrogen–Chalcogenide Groups: Structures from Gas Electron Diffraction and Chemical Shielding in Solution

  Baše, T., Holub, J., Fanfrlík, J., Hnyk, D., Lane, P. D., Wann, D. A., Vishnevskiy, Y. V., Tikhonov, D., Reuter, C. G. & Mitzel, N. W., 11 Feb 2019, In: Chemistry : A European Journal. 25, 9, p. 2313-2321 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
• 2018

  Structure of 4-(Dimethylamino)benzonitrile Using Gas Electron Diffraction: A New Lease of Life for the Only Gas Electron Diffractometer in the UK

  Rankine, C. D., Nunes, J. P. F., Feixas, T. W. B. L., Young, S. & Wann, D. A., 28 Jun 2018, In: Journal of Physical Chemistry A. 122, 25, p. 5656-5665 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• The Structure of Tris(chloromethyl)amine in the Gas Phase Using Quantum Chemical Calculations and Gas Electron Diffraction and as a Solid and Melt using Raman Spectroscopy

  Rankine, C. D., Atkinson, S. J., Waterland, M. R., Masters, S. L. & Wann, D. A., 1 Jun 2018, In: Structural Chemistry. 29, 3, p. 803-813 12 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
• 2017

  Unusual cage rearrangements in 10-vertex nido-5,6-dicarbaborane derivatives: An interplay between theory and experiment

  Štíbr, B., Holub, J., Bakardjiev, M., Lane, P. D., McKee, M. L., Wann, D. A. & Hnyk, D., 17 Jan 2017, In: Inorganic Chemistry. 56, 2, p. 852-860 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
• 2016

  A Theoretical Investigation of Internal Conversion in 1,2-Dithiane Using Non-Adiabatic Multiconfigurational Molecular Dynamics

  Rankine, C. D., Nunes, J. P. F., Robinson, M. S., Lane, P. D. & Wann, D. A., 21 Oct 2016, In: Physical Chemistry Chemical Physics. 18, 39, p. 27170-27174 5 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Competition between Halogen, Hydrogen and Dihydrogen Bonding in Brominated Carboranes

  Fanfrlík, J., Holub, J., Růžičková, Z., Řezáč, J., Lane, P. D., Wann, D. A., Hnyk, D., Růžička, A. & Hobza, P., 4 Nov 2016, In: ChemPhysChem. 17, 21, p. 3373-3376 4 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Simulations of the temporal and spatial resolution for a compact time-resolved electron diffractometer

  Robinson, M. S., Lane, P. D. & Wann, D. A., 8 Jan 2016, In: Journal of Physics B: Atomic, Molecular and Optical Physics. 49, 9 p., 034003.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• The π Complex of the Hydronium Ion Frozen on the Pathway of Electrophilic Aromatic Substitution

  Růžičková, Z., Holub, J., Melichar, P., Moncol, J., Wann, D. A., Fanfrlík, J., Růžička, A. & Hnyk, D., 1 Sept 2016, In: European Journal of Organic Chemistry. 2016, 26, p. 4473-4475 3 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
• 2015

  A compact electron gun for time-resolved electron diffraction

  Robinson, M. S., Lane, P. D. & Wann, D. A., Jan 2015, In: Review of Scientific Instruments. 86, 1, 6 p., 013109.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• A computational analysis of the apparent nido vs. hypho conflict: are we dealing with six- or eight-vertex open-face diheteroboranes?

  Nunes, J. P. F., Holub, J., Rankin, D. W. H., Wann, D. A. & Hnyk, D., 8 Jun 2015, In: Dalton Transactions. 44, p. 11819-11826 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Influence of Antipodally Coupled Iodine and Carbon Atoms on the Cage Structure of 9,12-I₂-closo-1,2-C₂B₁₀H₁₀: An Electron Diffraction and Computational Study

  Vishnevskiy, Y. V., Tikhonov, D. S., Reuter, C. G., Mitzel, N. W., Hnyk, D., Holub, J., Wann, D. A., Lane, P. D., Berger, R. J. F. & Hayes, S. A., 2015, In: Inorganic Chemistry. 54, 24, p. 11868-11874 7 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Molecular structure of 1,2-bis(trifluoromethyl)-1,1,2,2-tetramethyldisilane in the gas, liquid, and solid phases: Unusual conformational changes between phases

  Masters, S. L., Robertson, H. E., Wann, D. A., Hölbling, M., Hassler, K., Bjornsson, R., Wallevik, S. & Arnason, I., 5 Mar 2015, In: Journal of Physical Chemistry A. 119, 9, p. 1600-1608 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Molecular Structures of Free Boron Clusters

  Hnyk, D. & Wann, D. A., 29 Dec 2015, Boron : The Fifth Element. Hnyk, D. & McKee, M. (eds.). Springer, p. 17-48 32 p. (Challenges and Advances in Computational Chemistry and Physics; vol. 20).

  Research output: Chapter in Book/Report/Conference proceeding › Chapter

• Structures of tetrasilylmethane derivatives (XMe₂Si)₂C(SiMe₃)₂ (X = H, Cl, Br) in the gas phase, and their dynamic structures in solution

  Wann, D. A., Robinson, M. S., Bätz, K., Masters, S. L., Avent, A. G. & Lickiss, P. D., 29 Jan 2015, In: Journal of Physical Chemistry A. 119, 4, p. 786-795 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
• 2014

  Cold ablation driven by localized forces in alkali halides

  Hada, M., Zhang, D., Pichugin, K., Hirscht, J., Kochman, M. A., Hayes, S. A., Manz, S., Gengler, R. Y. N., Wann, D. A., Seki, T., Moriena, G., Morrison, C. A., Matsuo, J., Sciaini, G. & Miller, R. J. D., 19 May 2014, In: Nature Communications. 5, 3863.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Equilibrium gas-phase structures of sodium fluoride, bromide, and iodide monomers and dimers

  Wann, D. A., Rankin, D. W. H., McCaffrey, P. D., Martin, J. M. L. & Mawhorter, R. J., 13 Mar 2014, In: Journal of Physical Chemistry A. 118, 10, p. 1927-1935 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

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• Gas-phase structures of sterically crowded disilanes studied by electron diffraction and quantum chemical methods: 1,1,2,2-tetrakis(trimethylsilyl) disilane and 1,1,2,2-tetrakis(trimethylsilyl)dimethyldisilane

  Schwabedissen, J., Lane, P. D., Masters, S. L., Hassler, K. & Wann, D. A., 14 Jul 2014, In: Dalton Transactions. 43, 26, p. 10175-10182 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Structures of tetrasilylmethane derivatives C(SiXMe2)4 (X = H, F, Cl, Br) in the gas phase and their dynamic structures in solution.

  Wann, D. A., Young, S., Bätz, K., Masters, S. L., Avent, A. G., Rankin, D. W. H. & Lickiss, P. D., 19 Dec 2014, In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences. 69b, 11/12, p. 1321-1332 12 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
• 2013

  Gas-phase structures of dithietane derivatives, including an electron diffraction study of 1,3-dithietane 1,1,3,3-tetraoxide

  Wann, D. A., Bil, A., Lane, P. D., Robertson, H. E., Rankin, D. W. H. & Block, E., 1 Jun 2013, In: Structural Chemistry. 24, 3, p. 827-835

  Research output: Contribution to journal › Article › peer-review

• Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone

  Reilly, A. M., Wann, D. A., Gutmann, M. J., Jura, M., Morrison, C. A. & Rankin, D. W. H., Jun 2013, In: Journal of Applied Crystallography. 46, 3, p. 656-662

  Research output: Contribution to journal › Article › peer-review

• Structures of, and related consequences of deprotonation on, Two C_s-symmetric arachno nine-vertex heteroboranes, 4,6-X₂B₇H₉ (X = CH₂; S) studied by gas electron diffraction/quantum chemical calculations and GIAO/NMR

  Wann, D. A., Lane, P. D., Robertson, H. E., Holub, J. & Hnyk, D., 15 Apr 2013, In: Inorganic Chemistry. 52, 8, p. 4502-4508

  Research output: Contribution to journal › Article › peer-review

• The gaseous structure of closo-9,12-(SH)₂-1,2-C₂B₁₀H₁₀, a modifier of gold surfaces, as determined using electron diffraction and computational methods

  Wann, D. A., Lane, P. D., Robertson, H. E., Baše, T. & Hnyk, D., 2013, In: Dalton Transactions. 42, 33, p. 12015-12019

  Research output: Contribution to journal › Article › peer-review
• 2012

  Dimethylalkoxygallanes: monomeric versus dimeric gas-phase structures

  Knapp, C. E., Wann, D. A., Bil, A., Schirlin, J. T., Robertson, H. E., McMillan, P. F., Rankin, D. W. H. & Carmalt, C. J., 5 Mar 2012, In: Inorganic Chemistry. 51, 5, p. 3324-3331

  Research output: Contribution to journal › Article › peer-review
• 2011

  Why is the antipodal effect in closo-1-SB 9H 9 so large? A possible explanation based on the geometry from the concerted use of gas electron diffraction and computational methods

  Hnyk, D., Wann, D. A., Holub, J., Samdal, S. & Rankin, D. W. H., 7 Jun 2011, In: Dalton Transactions. 40, 21, p. 5734-5737

  Research output: Contribution to journal › Article › peer-review