Publicaciones en las que colabora con Erin R. Johnson (51)

2023

  1. Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT

    CrystEngComm, Vol. 25, Núm. 6, pp. 953-960

2022

  1. A density-functional benchmark of vibrational free-energy corrections for molecular crystal polymorphism

    Journal of Chemical Physics, Vol. 156, Núm. 11

  2. Development and assessment of an improved powder-diffraction-based method for molecular crystal structure similarity

    CrystEngComm, Vol. 24, Núm. 47, pp. 8326-8338

  3. XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy

    Chemical Science, Vol. 14, Núm. 5, pp. 1252-1262

2020

  1. Analysis of Density-Functional Errors for Noncovalent Interactions between Charged Molecules

    Journal of Physical Chemistry A, Vol. 124, Núm. 2, pp. 353-361

  2. Application of XDM to ionic solids: The importance of dispersion for bulk moduli and crystal geometries

    The Journal of chemical physics, Vol. 153, Núm. 5, pp. 054121

  3. Asymptotic Pairwise Dispersion Corrections Can Describe Layered Materials Accurately

    Journal of Physical Chemistry Letters, Vol. 11, Núm. 6, pp. 2298-2302

  4. What is “many-body” dispersion and should I worry about it?

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 16, pp. 8266-8276

2019

  1. Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals

    Journal of Chemical Theory and Computation, Vol. 15, Núm. 9, pp. 4933-4944

  2. Gold(i) sulfide: Unusual bonding and an unexpected computational challenge in a simple solid

    Chemical Science, Vol. 10, Núm. 26, pp. 6467-6475

  3. Origin of Nanoscale Friction Contrast between Supported Graphene, MoS2, and a Graphene/MoS2 Heterostructure

    Nano Letters, Vol. 19, Núm. 8, pp. 5496-5505

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

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

  3. 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

  4. Correction: Emergent properties of an organic semiconductor driven by its molecular chirality (ACS Nano (2017) 11:8 (8329-8338) DOI: 10.1021/acsnano.7b03540)

    ACS Nano

  5. Non-Covalent Interactions in Molecular Crystals: Exploring the Accuracy of the Exchange-Hole Dipole Moment Model with Local Orbitals

    Journal of Chemical Theory and Computation, Vol. 14, Núm. 11, pp. 5715-5724

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

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

  7. Quantitative Electron Delocalization in Solids from Maximally Localized Wannier Functions

    Journal of Chemical Theory and Computation, Vol. 14, Núm. 9, pp. 4699-4710

  8. The effect of electronic excitation on London dispersion

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

2017

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

    Carbon, Vol. 124, pp. 531-540