Publicaciones en colaboración con investigadores/as de Research Canada (22)

2016

  1. A conformational polymorph of Ph3PAu[SC(OEt)=NPh] featuring an intramolecular Au···π interaction

    Zeitschrift fur Kristallographie - Crystalline Materials, Vol. 231, Núm. 11, pp. 653-661

  2. An Introduction to High-Pressure Science and Technology

    CRC Press, pp. 1-490

  3. Exchange-correlation effects for noncovalent interactions in density functional theory

    Journal of Chemical Theory and Computation, Vol. 12, Núm. 7, pp. 3160-3175

  4. Hydrogen bonding in 2,6-bis(4-fluorophenyl)-3,5-dimethylpiperidin-4-one methanol solvate

    Zeitschrift fur Kristallographie - Crystalline Materials, Vol. 231, Núm. 6, pp. 365-374

  5. Interpretation of molecular device transport calculations

    Canadian Journal of Chemistry, Vol. 94, Núm. 12, pp. 1022-1027

  6. Non-covalently generated 3D supramolecular crystal structure in a new family of hybrid nitrates templated by piperazine: Thermal behavior and in vitro antimicrobial potential

    Polyhedron, Vol. 119, pp. 238-247

  7. Noncovalent Interactions in Density Functional Theory

    Reviews in Computational Chemistry (wiley), pp. 1-97

  8. Persistence of C-H⋯π(chelate ring) interactions in the crystal structures of Pd(S2COR)2. the utility of Pd(S2COR)2 as precursors for palladium sulphide materials

    CrystEngComm, Vol. 18, Núm. 7, pp. 1105-1117

2015

  1. (Ag,Cu)-Ta-O Ternaries As High-Temperature Solid-Lubricant Coatings

    ACS Applied Materials and Interfaces, Vol. 7, Núm. 28, pp. 15422-15429

  2. Bipodal benzoylthiocarbamic acid esters: Crystal and molecular structures of R =?Et (a polymorph), and of a binuclear Cu(I) complex, R =?iPr

    Zeitschrift fur Kristallographie - Crystalline Materials, Vol. 230, Núm. 6, pp. 397-405

  3. Chemical bonding and surface interactions in Bi2Se3 and Bi4Se3

    Computational and Theoretical Chemistry, Vol. 1053, pp. 238-244

  4. Guest-host interactions in gas clathrate hydrates under pressure

    High Pressure Research, Vol. 35, Núm. 1, pp. 49-56

  5. Oscillatory motion in layered materials: Graphene, boron nitride, and molybdenum disulfide

    Nanotechnology, Vol. 26, Núm. 16

  6. Predicting Energetics of Supramolecular Systems Using the XDM Dispersion Model

    Journal of Chemical Theory and Computation, Vol. 11, Núm. 9, pp. 4033-4040

  7. The importance of Au ⋯ π(aryl) interactions in the formation of spherical aggregates in binuclear phosphane gold(I) complexes of a bipodal thiocarbamate dianion: A combined crystallographic and computational study, and anti-microbial activity

    RSC Advances, Vol. 5, Núm. 52, pp. 41401-41411

2014

  1. Chemical basis of the tribological properties of AgTaO3 crystal surfaces

    Journal of Physical Chemistry C, Vol. 118, Núm. 31, pp. 17577-17584

  2. Halogen bonding from dispersion-corrected density-functional theory: The role of delocalization error

    Journal of Chemical Theory and Computation, Vol. 10, Núm. 12, pp. 5436-5447

  3. Predicting the relative solubilities of racemic and enantiopure crystals by density-functional theory

    Angewandte Chemie - International Edition, Vol. 53, Núm. 30, pp. 7879-7882

  4. The role of roughness-induced damping in the oscillatory motion of bilayer graphene

    Nanotechnology, Vol. 25, Núm. 42

  5. Unraveling interactions in molecular crystals using dispersion corrected density functional theory: The case of the epoxydihydroarsanthrene molecules

    Journal of Chemical Theory and Computation, Vol. 10, Núm. 11, pp. 5010-5019