Publicaciones en colaboración con investigadores/as de University of British Columbia (27)

2020

  1. Improved Basis-Set Incompleteness Potentials for Accurate Density-Functional Theory Calculations in Large Systems

    Journal of Chemical Theory and Computation, Vol. 16, Núm. 7, pp. 4176-4191

2019

  1. Data descriptor: Pepconf, a diverse data set of peptide conformational energies

    Scientific Data, Vol. 6

2018

  1. A computational exploration of the crystal energy and charge-carrier mobility landscapes of the chiral [6]helicene molecule

    Nanoscale, Vol. 10, Núm. 4, pp. 1865-1876

  2. Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree-Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems

    Journal of Chemical Theory and Computation, Vol. 14, Núm. 2, pp. 726-738

  3. Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction

    Journal of Chemical Theory and Computation, Vol. 14, Núm. 4, pp. 2265-2276

  4. Correction: A computational exploration of the crystal energy and charge-carrier mobility landscapes of the chiral [6]helicene molecule (Nanoscale (2018) 10 (1865-1876) DOI: 10.1039/C7NR08890F)

    Nanoscale

  5. Pressure-Induced Isostructural Antiferromagnetic-Ferromagnetic Transition in an Organic Electride

    Journal of Physical Chemistry C, Vol. 122, Núm. 24, pp. 12742-12747

  6. The effect of electronic excitation on London dispersion

    Canadian Journal of Chemistry, Vol. 96, Núm. 7, pp. 730-737

2017

  1. Accurate Modeling of Water Clusters with Density-Functional Theory Using Atom-Centered Potentials

    Journal of Chemical Theory and Computation, Vol. 13, Núm. 9, pp. 4205-4215

  2. Adsorption of graphene to metal (111) surfaces using the exchange-hole dipole moment model

    Carbon, Vol. 124, pp. 531-540

  3. Advanced capabilities for materials modelling with Quantum ESPRESSO

    Journal of Physics Condensed Matter, Vol. 29, Núm. 46

  4. Emergent Properties of an Organic Semiconductor Driven by its Molecular Chirality

    ACS Nano, Vol. 11, Núm. 8, pp. 8329-8338

  5. Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction

    Journal of Chemical Theory and Computation, Vol. 13, Núm. 2, pp. 441-450

  6. Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction II: Nonplanar Molecules

    Journal of Chemical Theory and Computation, Vol. 13, Núm. 11, pp. 5332-5342

  7. Non-Covalent Interactions in Quantum Chemistry and Physics: Theory and Applications

    Elsevier Inc., pp. 1-459

  8. Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory

    Journal of Chemical Theory and Computation, Vol. 13, Núm. 8, pp. 3505-3524

2016

  1. Crystallographic and computational study of t-butyl N-[3-hydroxy-1-phenyl-4-(pyridin- 2-ylsulfanyl)butan-2-yl]carbamate and its pyrimidin-2-yl analogue

    Zeitschrift fur Kristallographie - Crystalline Materials, Vol. 231, Núm. 11, pp. 663-672

  2. Effects of the CO2 Guest Molecule on the sI Clathrate Hydrate Structure

    Materials, Vol. 9, Núm. 9

  3. Evaluation of Shear-Slip Transitions in Crystalline Aspirin by Density-Functional Theory

    Crystal Growth and Design, Vol. 16, Núm. 12, pp. 6867-6873

  4. Evolution of electride behaviour under pressure

    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY