Publications

  1. C. J. Nickerson, E. R. Johnson, Assessment of a Foundational Machine-Learned Potential for Energy Ranking of Molecular Crystal Polymorphs. Phys. Chem. Chem. Phys. 27, 11930-11940 (2025). link

  2. A. F. Rumson, M. Rafiee Diznab, J. Maassen, E. R. Johnson, The role of the metal in metal/MoS2 and metal/Ca2N/MoS2 interfaces. Phys. Chem. Chem. Phys. 27, 6438-6446 (2025). link

    2024

  3. R. A. Mayo, A. J. A. Price, A. Otero-de-la-Roza, E. R. Johnson, Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test. Acta Cryst. B 80, 595-605 (2024). link

  4. L. M. Hunnisett, N. Francia, J. Nyman, et al. The seventh blind test of crystal structure prediction: structure ranking methods. Acta Cryst. B 80, 548-574 (2024). link

  5. L. M. Hunnisett, J. Nyman, N. Francia, et al. The seventh blind test of crystal structure prediction: structure generation methods. Acta Cryst. B 80, 517-547 (2024). link

  6. P. L. Fox, J. Choi, E. R. Johnson, M. Stradiotto, Mapping Electrophile Chemoselectivity in DalPhos/Nickel N-Arylation Catalysis: The Unusual Influence of Remote Sterics. Chem. Eur. J. 30, e202402391 (2024). link

  7. N. T. P. Tu, S. Williamson, E. R. Johnson, C. N. Rowley, Modeling Intermolecular Interactions With XDM Dispersion Corrections to Neural Network Potentials. J. Phys. Chem. B 128, 8290–8302 (2024). link

  8. A. Alkas, J. M. Kofsky, E. C. Sullivan, D. Nebel, K. N. Robertson, C. J. Capicciotti, D. L. Jakeman, E. R. Johnson, A. Thompson, BODIPYs alpha-appended with distyryl-linked aryl bisboronic acids: single-step cell staining and turn-on fluorescence binding with D-glucose. Org. Biomol. Chem. 22, 7448-7459 (2024). link

  9. G. M. Sparrow, R. A. Mayo, E. R. Johnson, Matching ROY Crystal Structures to High-Throughput PXRD. CrystEngComm 26, 5716-5725 (2024). link

  10. K. Panchagnula, D. Graf, E. R. Johnson, A. J. W. Thom, Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: Translational eigenstates of Ne@C70. J. Chem. Phys. 161, 054308 (2024). link

  11. K. L. Branch, E. R. Johnson, E. M. Nichols, Porphyrin Aggregation under Standard Homogeneous Conditions Inhibits Electrocatalysis: A Case Study on CO2 Reduction. ACS Central Sci. 10, 1251-1261 (2024). link

  12. M. Rafiee Diznab, A. F. Rumson, J. Maassen, E. R. Johnson, Designing Barrier-Free Metal/MoS2 Contacts through Electrene Insertion. Phys. Chem. Chem. Phys. 26, 16947-16954 (2024). link

  13. K. M. Morrison, N. J. Roberts, S. L. Dudra, J. P. Tassone, M. J. Ferguson, E. R. Johnson, M. Stradiotto, Nickel-Catalyzed O-Arylation of Primary or Secondary Aliphatic Alcohols with (Hetero) aryl Chlorides: A Comparison of Ni (I) and Ni (II) Precatalysts. J. Org. Chem. 89, 16126–16133 (2024). link

    2023

  14. A. F. Rumson, E. R. Johnson, Low Thermal Expansion of Layered Electrides Predicted by DFT J. Chem. Phys. 159, 174701 (2023). link

  15. J. A. Schmidt, E. H. Wolpert, G. M. Sparrow, E. R. Johnson, K. E. Jelfs, The effect of [n]-helicene length on crystal packing. Cryst. Growth Des. 23, 8909-8917 (2023). link

  16. C. J. Nickerson, K. R. Bryenton, A. J. A. Price, E. R. Johnson, Comparison of Density-Functional Theory Dispersion Corrections for the DES15K Database. J. Phys. Chem. A 127, 8712-8722 (2023). link

  17. S. Ataie, S. L. Dudra, E. R. Johnson, R. T. Baker, Selective Cobalt(II)–SNS Dithiolate Complex-Catalyzed Bifunctional Hydroboration of Aldehydes: Kinetics and Mechanistic Studies. ACS Catal. 13, 10076-10084 (2023). link

  18. M. Rafiee Diznab, E. R. Johnson, J. Maassen, Periodic trends in the structural, electronic, and transport properties of electrenes. Nanoscale. 15, 12038-12047 (2023). link

  19. K. R. Bryenton, E. R. Johnson, Many-body dispersion in model systems and the sensitivity of self-consistent screening. J. Chem. Phys. 158, 204110 (2023). link

  20. R. A. Mayo, K. M. Marczenko, E. R. Johnson, Quantitative Matching of Crystal Structures to Experimental Powder Diffractograms. Chem. Sci. 14, 4777-4785 (2023). link

  21. T. N. Phuc Tu, N. Rezajooei, E. R. Johnson, C. N. Rowley, A neural network potential with rigorous treatment of long-range dispersion. Digital Discovery 2, 718-727 (2023). link

  22. A. A. Adeleke, E. R. Johnson, Effects of dispersion corrections on the theoretical description of bulk metals. Phys. Rev. B 107, 064101 (2023). link

  23. A. J. A. Price, R. A. Mayo, A. Otero de la Roza, E. R. Johnson, Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT. CrystEngComm 25, 953-960 (2023). link

  24. C. M. Simon, K. N. Robertson, P. L. DeRoy, A. A. Yadav, E. R. Johnson, M. Stradiotto, Nickel-Catalyzed N-Arylation of Sulfinamides: A Comparative Study versus Analogous Sulfonamide Cross-Couplings. Organometallics 42, 1704-1710 (2023). link

  25. A. J. A. Price, A. Otero de la Roza, E. R. Johnson, XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal energetics with unprecedented accuracy. Chem. Sci. 14, 1252-1262 (2023). link

  26. K. R. Bryenton, A. A. Adeleke, S. G. Dale, E. R. Johnson, Delocalization Error: The Greatest Outstanding Challenge in Density-Functional Theory. Wiley Interdiscip. Rev. Comput. Mol. Sci. 13, e1631 (2023). link

    2022

  27. M. DeJong, A. J. Price, E. Mårsell, G. Tom, G. D. Nguygen, E. R. Johnson, S. A. Burke, Small Molecule Binding to Surface-Supported Single-Site Transition-Metal Reaction Centres. Nat. Comm. 13, 7407 (2022). link

  28. R. A. Mayo, A. Otero de la Roza, E. R. Johnson, Development and assessment of an improved powder-diffraction-based method for molecular crystal structure similarity. CrystEngComm. 24, 8326-8338 (2022). link

  29. J. Wade, F. Salerno, R. C. Kilbride, D. K. Kim, J. A. Schmidt, J. A. Smith, L. M. LeBlanc, E. Wolpert, A. A. Adeleke, E. R. Johnson, J. Nelson, T. Mori, K. Jelfs, S. Heutz, M. J. Fuchter, Controlling anisotropic properties through manipulating the orientation of chiral small molecules. Nat. Chem. 14, 1383-1389 (2022). link

  30. A. M. Teale, T. Helgaker, A. Savin et al. DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science. Phys. Chem. Chem. Phys. 24, 28700-28781 (2022). link

  31. N. J. Roberts, E. R. Johnson, S. S. Chitnis, Dispersion interactions provide significant stabilization of fragile bonds within the naphthalenediamine ligand environment. Organometallics. 41, 2180-2187 (2022). link

  32. J. A. Weatherby, A. F. Rumson, A. J. A. Price, A. Otero de la Roza, E. R. Johnson, A Density-Functional Benchmark of Vibrational Free-Energy Corrections for Molecular Crystal Polymorphism. J. Chem. Phys. 156, 114108 (2022). link

  33. C. M. Simon, S. L. Dudra, R. T. McGuire, M. J. Ferguson, E. R. Johnson, M. Stradiotto, Identification of a Nitrenoid Reductive Elimination Pathway in Nickel-Catalyzed C-N Cross-Coupling. ACS Catal. 12, 1475-1480 (2022). link

    2021

  34. R. A. Mayo, E. R. Johnson, Improved Quantitative Crystal-Structure Comparison using Powder Diffractograms via Anisotropic Volume Correction. CrystEngComm. 23, 7118-7131 (2021). link

  35. M. B. Mills, H. K. S. Young, G. G. Wehrle, W. R. Verduyn, X. Feng, P. D. Boyle, P. Dechambenoit, E. R. Johnson, K. E. Preuss, Non-covalent interactions in organic radicals: pancake-, σ-hole-, and H-bonding in F2HbinDTDA. Cryst. Growth Des. 21 5669-5677 (2021). link

  36. T. Kabengele, E. R. Johnson, Theoretical Modeling of Structural Superlubricity in Rotated Bilayer Graphene, Hexagonal Boron Nitride, Molybdenum Disulfide, and Blue Phosphorene. Nanoscale. 13, 14399-14407 (2021). link

  37. J. A. Schmidt, J. A. Weatherby, I. J. Sugden, A. Santana-Bonilla, F. Salerno, M. J. Fuchter, E. R. Johnson, J. Nelson, K. E. Jelfs, Computational screening of chiral organic semiconductors: exploring side-group functionalisation and assembly to optimise charge transport. Cryst. Growth Des. 21 5036-5049 (2021). link

  38. A. J. A. Price, K. R. Bryenton, E. R. Johnson, Requirements for an Accurate Dispersion-Corrected Density Functional. J. Chem. Phys. 154, 230902 (2021). link

  39. F. Kaadou, J. Maassen, E. R. Johnson, Improved Charge Transport across a Metal-MoS2 Interface through Insertion of a Layered Ca2N Electride. J. Phys. Chem. C 125, 11656-11664 (2021). link

  40. X. Feng, A. D. Becke, E. R. Johnson, Theoretical Investigation of Polymorph- and Coformer-Dependent Photoluminescence in Molecular Crystals. CrystEngComm 23, 4264-4271 (2021). link

  41. M. S. Christian, E. R. Johnson, T. M. Besmann, Interplay between London Dispersion, Hubbard U, and Metastable States for Uranium Compounds. J. Phys. Chem. A 125, 2791-2799 (2021). link

  42. C. C. V. Jones, J. J. Patel, R. D. Jansen-van Vuuren, G. M. Ross, B. O. Keller, F. Sauriol, G. Schatte, E. R. Johnson, V. Snieckus, Directed ortho Mono and Double Metalation of Naphthalene 1,8-diamide: Complementing the SEAr Reactivity for the Synthesis of Substituted Naphthalenes. Org. Lett. 23, 1966-1973 (2021). link

  43. M. A. White, S. Kahwaji, V. F. S. Freitas, R. Siewert, J. A. Weatherby, M. D. M. C. Ribeiro da Silva, S. P. Verevkin, E. R. Johnson, J. W. Zwanziger, Relative Thermodynamic Stability of Diamond and Graphite. Angew. Chem. Int. Ed. 60, 1546-1549 (2021). link

    2020

  44. A. Otero de la Roza, E. R. Johnson, Application of XDM to Ionic Solids: the Importance of Dispersion for Bulk Moduli and Crystal Geometries. J. Chem. Phys. 153, 054121 (2020). link

  45. A. N. Sharma, L. Grandinetti, E. R. Johnson, M. St. Maurice, S. L. Bearne, Potent Inhibition of Mandelate Racemase by Boronic Acids: Boron as a Mimic of a Carbon Acid Center. Biochem. 59, 3026-3037 (2020). link

  46. J. W. M. MacMillan, K. M. Marczenko, E. R. Johnson, S. S. Chitnis, Hydrostibination of alkynes: A radical mechanism. Chem. Eur. J. 26, 17134-17142 (2020). link

  47. A. J. Price, E. R. Johnson, Theoretical Investigation of Amino-Acid Adsorption on Hydroxylated Quartz Surfaces: Dispersion can Determine Enantioselectivity. Phys. Chem. Chem. Phys. 22, 16571-16578 (2020). link

  48. X. Feng, A. D. Becke, E. R. Johnson, Computational Modeling of Piezochromism in Molecular Crystals. J. Chem. Phys. 152, 234106 (2020). link

  49. A. Otero de la Roza, L. M. LeBlanc, E. R. Johnson, What is “Many-Body” Dispersion and Should I Worry About it? Phys. Chem. Chem. Phys. 22 8266-8276 (2020). link

  50. A. Otero de la Roza, L. M. LeBlanc, E. R. Johnson, Asymptotic Pairwise Dispersion Corrections Can Describe Layered Materials Accurately. J. Phys. Chem. Lett. 11, 2298-2302 (2020). link

  51. A. Otero de la Roza, E. R. Johnson, Analysis of Density-Functional Errors for Non-Covalent Interactions Between Charged Molecules. J. Phys. Chem. A 124, 353-361 (2020). link

  52. E. Awoonor-Williams, W. Isley III, S. G. Dale, B. Roux, A. D. Becke, H. Yu, E. R. Johnson, C. N. Rowley, Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols. J. Comp. Chem. 41, 427-438 (2020). link

    2019

  53. L. M. LeBlanc, E. R. Johnson, Crystal-Energy Landscapes of Active Pharmaceutical Ingredients Using Composite Approaches. CrystEngComm 21, 5995-6009 (2019). link

  54. A. Otero de la Roza, L. M. LeBlanc, E. R. Johnson, Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals. J. Chem. Theory Comput. 15, 4933-4944 (2019). link

  55. J. A. Noël, L. Kreplak, L. M. LeBlanc, D. S. Patterson, M. Fleischauer, E. R. Johnson, M. A. White, Structure of Clusters in Liquid Fatty Acids and their Role in Nucleation. J. Phys. Chem. B 123, 7043-7054 (2019). link

  56. M. R. Vazirisereshk, H. Ye, A. Otero de la Roza, Z. Ye, M. Zhao, A. T. C. Johnson, E. R. Johnson, R. W. Carpick, A. Martini, Origin of Nanoscale Friction Contrast between Supported Graphene, MoS2, and a Graphene/MoS2 Heterostructure. Nano Lett. 19, 5496-5505 (2019). link

  57. D. Santamaría-Pérez, D. Daisenberger, J. Ruiz-Fuertes, T. Marqueño, R. Chulia-Jordan, C. Muehle, M. Jansen, P. Rodriguez-Hernandez, A. Munoz, E. R. Johnson, A. Otero de la Roza, Gold(I) Sulphide: Unusual Bonding and an Unexpected Computational Challenge in a Simple Solid. Chem. Sci. 10, 6467-6475 (2019). link

    2018

  58. X. Feng, A. D. Becke, E. R. Johnson, Becke’s Virial Exciton Model Gives Accurate Charge-Transfer Excitation Energies. J. Chem. Phys. 149, 231101 (2018). link

  59. S. G. Dale, E. R. Johnson, Theoretical Descriptors of Electrides. J. Phys. Chem. A 122, 9371-9391 (2018). link

  60. L. M. LeBlanc, J. A. Weatherby, A. Otero de la Roza, E. R. Johnson, Non-Covalent Interactions in Molecular Crystals with Local Orbitals Using the Exchange-Hole Dipole Moment Model. J. Chem. Theory Comput. 14, 5715-5724 (2018). link

  61. C. M. Lavoie, J. P. Tassone, M. J. Ferguson, Y. Zhou, E. R. Johnson, M. Stradiotto, Probing the Influence of PAd-DalPhos Ancillary Ligand Structure on Nickel-Catalyzed Ammonia Cross-Coupling. Organometallics 37, 4015-4023 (2018). link

  62. S. G. Dale, A. D. Becke, E. R. Johnson, Density-Functional Description of Alkalides: Introducing the Alkalide State. Phys. Chem. Chem. Phys. 20, 26710-26718 (2018). link

  63. L. M. LeBlanc, S. G. Dale, C. R. Taylor, A. D. Becke, G. M. Day, E. R. Johnson, Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals. Angew. Chem. Int. Ed. 57, 14906-14910 (2018). link

  64. A. Otero de la Roza, Á. Martín-Pendás, E. R. Johnson, Quantitative electron delocalization in solids from maximally localized Wannier functions. J. Chem. Theory Comput. 14, 4699-4710 (2018). link

  65. E. T. Walters, M. Mohebifar, E. R. Johnson, C. N. Rowley, Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model. J. Phys. Chem. B 122, 6690-6701 (2018). link

  66. A. D. Becke, S. G. Dale, E. R. Johnson, Charge transfer in CT complexes from the Becke’05 density functional. J. Chem. Phys. 148, 211101 (2018). link

  67. S. G. Dale, A. Otero de la Roza, E. R. Johnson, Pressure-Induced Isostructural Anti-ferromagnetic-Ferromagnetic Transition in an Organic Electride. J. Phys. Chem. C 122, 12742-12747 (2018). link

  68. T. Gould, E. R. Johnson, S. A. Tawfik, Are dispersion corrections accurate outside equilibrium? A case study on benzene. Beilstein J. Org. Chem. 14, 1181-1191 (2018). link

  69. A. V. Gatien, C. M. Lavoie, R. N. Bennett, M. J. Ferguson, R. McDonald, E. R. Johnson, A. W. H. Speed, M. Stradiotto, Application of Diazaphospholidine/Diazaphospholene-Based Bisphosphines in Room Temperature Nickel-Catalyzed C(sp2)-N Cross-Couplings of Primary Alkylamines with (Hetero)aryl Chlorides and Bromides. ACS Catalysis 8, 5328-5339 (2018). link

  70. M. S. Christian, E. R. Johnson, Effect of the Metal Substrate on Interlayer Interactions in Bilayer Graphene. J. Phys. Chem. C 122, 8910-8918 (2018). link

  71. L. M. LeBlanc, A. Otero de la Roza, E. R. Johnson, Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction. J. Chem. Theory Comput. 14, 2265-2276 (2018). link

  72. D. Chevrier, V. D. Thanthirige, Z. Luo, S. Driscoll, P. Cho, M. MacDonald, R. Guda, J. Xie, E. R. Johnson, A. Chatt, N. Zheng, P. Zhang, The Structure of Highly Luminescent Protein-Stabilized Gold Nanoclusters. Chem. Sci. 9, 2782-2790 (2018). link

  73. X. Feng, A. Otero de la Roza, E. R. Johnson, The Effect of Electronic Excitation on London Dispersion. Can. J. Chem. 96, 730-737 (2018). link

  74. B. Rice, L. M. LeBlanc, A. Otero de la Roza, M. Fuchter, E. R. Johnson, J. Nelson, K. Jelfs, A Computational Exploration of the Crystal Energy and Charge Carrier Mobility Landscapes of the Chiral [6]Helicene Molecule. Nanoscale. 10, 1865-1876 (2018). link

    2017

  75. M. Mohebifar, E. R. Johnson, C. N. Rowley, Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model. J. Chem. Theory Comput. 13, 6146-6157 (2017). link

  76. S. R. Whittleton, A. Otero de la Roza, E. R. Johnson, Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction II: Non-Planar Molecules. J. Chem. Theory. Comput. 13, 5332-5342 (2017). link

  77. C.-H. Tien, M. R. Adams, M. J. Ferguson, E. R. Johnson, A. W. H. Speed, Synthesis and Catalytic Activity of 1,2,4,3-Triazaphospholenes. Org. Lett. 19, 5565-5568 (2017). link

  78. S. G. Dale, E. R. Johnson, The Ionic Versus Metallic Nature of 2D Electrides: A Density-Functional Description. Phys. Chem. Chem. Phys. 19, 27343-27352 (2017). link

  79. S. G. Dale, E. R. Johnson, A. D. Becke, Interrogating the B05 Density Functional for Non-Locality Information. J. Chem. Phys. 147, 154103 (2017). link

  80. M. S. Christian, A. Otero de la Roza, E. R. Johnson, Adsorption of Graphene to Metal (111) Surfaces using the Exchange-Hole Dipole Moment Model. Carbon. 124, 531-540 (2017). link

  81. C. M. Lavoie, R. McDonald, E. R. Johnson, M. Stradiotto, Bisphosphine-Ligated Nickel Pre-catalysts in C(sp2)-N Cross-Couplings of Aryl Chlorides: A Comparison of Ni(I) and Ni(II). Adv. Synth. Catal. 359, 2972-2980 (2017). link

  82. Y. Yang, B. Rice, X. Shi, J. R. Brandt, R. Correa da Costa, G. Hedley, D.-M. Smilgies, J. M. Frost, I. D. W. Samuel, A. Otero de la Roza, E. R. Johnson, K. E. Jelfs, J. Nelson, A. J. Campbell, M. J. Fuchter, Emergent Properties of an Organic Semiconductor Driven by its Molecular Chirality. ACS Nano. 11, 8329-8338 (2017). link

  83. E. R. Johnson and A. D. Becke, DFT Treatment of Strong Correlation in 3d Transition-Metal Diatomics. J. Chem. Phys. 146, 211105 (2017). link

  84. S. G. Dale and E. R. Johnson, Thermodynamic Cycles of the Alkali Metal-Ligand Complexes Central to Electride Formation. Phys. Chem. Chem. Phys. 19, 12816-12825 (2017). link

  85. M. S. Christian, A. Otero de la Roza, and E. R. Johnson, Adsorption of Graphene to Nickel (111) using the Exchange-Hole Dipole Moment Model. Carbon. 118, 184-191 (2017). link

  86. S. R. Whittleton, A. Otero de la Roza, and E. R. Johnson, The Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction. J. Chem. Theory Comput. 13, 441-450 (2017). link

    2016

  87. L. M. LeBlanc, A. Otero de la Roza, and E. R. Johnson, Evaluation of Shear-Slip Transitions in Crystalline Aspirin by Density-Functional Theory. Cryst. Growth Des. 16, 6867-6873 (2016). link

  88. S. G. Dale and E. R. Johnson, The Explicit Examination of the Magnetic States of Electrides. Phys. Chem. Chem. Phys. 18, 27326-27335 (2016). link

  89. A. Otero de la Roza, J. E. Hein, and E. R. Johnson, Reevaluating the Stability and Prevalence of Conglomerates: Implications for Preferential Crystallization. Cryst. Growth Des. 16, 6055-6059 (2016). link

  90. M. S. Christian, A. Otero de la Roza, and E. R. Johnson, Surface Adsorption from the Exchange-Hole Dipole Moment Dispersion Model. J. Chem. Theory Comput. 12, 3305-3315 (2016). link

  91. A. Otero de la Roza, G. A. DiLabio, and E. R. Johnson, Exchange-Correlation Effects for Non-Covalent Interactions in Density-Functional Theory. J. Chem. Theory. Comput. 12, 3160-3175 (2016). link

  92. J. B. Dizon and E. R. Johnson, van der Waals Potential Energy Surfaces from the Exchange-Hole Dipole Moment Dispersion Model. Can. J. Chem. 94, 1049-1056 (2016). link

    2015

  93. S. G. Dale and E. R. Johnson, Counterintuitive Electron Localisation from Density-Functional Theory with Polarisable Solvent Models. J. Chem. Phys. 143, 184112 (2015). link

  94. A. Otero de la Roza and E. R. Johnson, Predicting Energetics of Supramolecular Systems using the XDM Dispersion Model. J. Chem. Theory Comput. 11, 4033-4040 (2015). link

  95. H. Gao, A. Otero de la Roza, J. Gu, D. Stone, S. Aouadi, E. R. Johnson, and A. Martini, (Ag,Cu)-Ta-O Ternaries as High Temperature Solid Lubricants. ACS Appl. Mater. Interfaces. 7, 15422-15429 (2015). link

  96. V. E. J. Berryman, R. J. Boyd, and E. R. Johnson, Balancing Exchange Mixing in Density-Functional Approximations for Iron Porphyrin. J. Chem. Theory Comput. 11, 3022-3028 (2015). link

  97. E. R. Johnson, O. Clarkin, S. G. Dale, and G. A. DiLabio, Kinetics of the Addition of Olefins to Si-Centered Radicals: The Critical Role of Dispersion Interactions Revealed by Theory and Experiment. J. Phys. Chem. A. 119, 5883 (2015). link

  98. S. R. Whittleton, X. A. Sosa-Vazquez, C. M. Isborn, and E. R. Johnson, Density-Functional Errors in Ionization Potential with Increasing System Size. J. Chem. Phys. 142, 184106 (2015). link

  99. Z. Ye, A. Otero de la Roza, E. R. Johnson, and A. Martini, Oscillatory Motion in Layered Materials: Graphene, Boron Nitride, and Molybdenum Disulfide. Nanotechnology 26, 165701 (2015). link

  100. M. Warehime, E. R. Johnson, and J. Klos, New XDM-Corrected Potential Energy Surfaces for Ar-NO(X2Π): A Comparison with CCSD(T) Calculations and Experiments. J. Chem. Phys. 142, 024302 (2015). link

  101. M. S. Christian, S. R. Whittleton, A. Otero de la Roza, and E. R. Johnson, Chemical Bonding and Surface Interactions in Bi2Se3 and Bi4Se3. Comp. Theor. Chem. 1053, 238-244 (2015). link

    2014

  102. A. Otero de la Roza, E. R. Johnson, and G. A. DiLabio, Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error. J. Chem. Theory Comput. 10, 5436-5447 (2014). link

  103. Z. Ye, A. Otero de la Roza, E. R. Johnson, and A. Martini, Oscillatory Motion of Bilayer Graphene. Nanotech. 25, 425703 (2014). link

  104. E. R. Johnson, Local-Hybrid Functional based on the Correlation Length. J. Chem. Phys. 141, 124120 (2014). link

  105. H. Gao, A. Otero de la Roza, S. M. Aouadi, A. Martini, and E. R. Johnson, Chemical Basis of the Tribological Properties of AgTaO3 Crystal Surfaces. J. Phys. Chem. C 118, 17577-17584 (2014). link

  106. A. Otero de la Roza, B. Huynh Cao, I. K. Price, J. E. Hein, and E. R. Johnson, Predicting the Relative Solubilities of Racemic and Enantiopure Crystals by Density-Functional Theory. Angew. Chem. Int. Ed. 53, 7879-7882 (2014). link

  107. S. G. Dale, A. Otero de la Roza, and E. R. Johnson, Density-Functional Description of Electrides. Phys. Chem. Chem. Phys. 6, 14584-14593 (2014). link

  108. A. Otero de la Roza, J. D. Mallory, and E. R. Johnson, Metallophilic Interactions from Dispersion-Corrected Density-Functional Theory. J. Chem. Phys. 140, 18A504 (2014). link

  109. A. Otero de la Roza, E. R. Johnson, and V. Luaña, Critic2: A Program for Real-Space Analysis of Quantum Chemical Interactions in Solids. Comp. Phys. Comm. 185, 1007–1018 (2014). link

    2013

  110. E. R. Johnson, A. Otero de la Roza, S. G. Dale, and G. A. DiLabio, Efficient Basis Sets for Non-Covalent Interactions in XDM-Corrected Density-Functional Theory. J. Chem. Phys. 139, 214109 (2013) link

  111. E. R. Johnson, A. Otero de la Roza, and S. G. Dale, Extreme Density-Driven Delocalization Error for a Model Solvated-Electron System. J. Chem. Phys. 139, 184116 (2013). link

  112. X. Shen, C. Viney, E. R. Johnson, C. Wang, and J. Q. Lu, Large Negative Thermal Expansion of a Polymer Driven by Sub-Molecular Conformational Change. Nat. Chem. 5, 1035-1041 (2013). link

  113. C. M. Isborn, C. Tang, A. Martini, E. R. Johnson, A. Otero de la Roza, and V. C. Tung, Carbon Nanotube Chirality Determines Efficiency of Electron Transfer to Fullerene in All-Carbon Photovoltaics. J. Phys. Chem. Lett. 4, 2914-2918 (2013). link

  114. E. R. Johnson, A Density Functional for Strong Correlation in Atoms. J. Chem. Phys. 139, 074110 (2013). link

  115. Y. Jin, E. R. Johnson, X. Hu, W. Yang, and H. Hu, Contributions of Pauli Repulsions to the Energetics and Physical Properties Computed in QM/MM Methods. J. Comp. Chem. 34, 2380-2388 (2013). link

  116. Z. Ye, A. Otero de la Roza, E. R. Johnson, and A. Martini, Effect of Tip Shape on Atomic Friction at Graphite Step Edges. App. Phys. Lett. 103, 081601 (2013). link

  117. G. A. DiLabio, E. R. Johnson, and A. Otero de la Roza, An Evaluation of the Performance of Conventional and Dispersion-Corrected Density-Functional Theory Methods for Hydrogen Bonding Interaction Energies. Phys. Chem. Chem. Phys. 15, 12821-12828 (2013). link

  118. A. Otero de la Roza and E. R. Johnson, Non-Covalent Interactions and Thermochemistry using XDM-Corrected Hybrid and Range-Separated Hybrid Density Functionals. J. Chem. Phys. 138, 204109 (2013). link

  119. H. Gao, A. Otero de la Roza, S. M. Aouadi, E. R. Johnson, and A. Martini, An Empirical Model for Silver Tantalate. Modeling Simul. Mater. Sci. Eng. 21, 055002 (2013). link

  120. A. Otero de la Roza and E. R. Johnson, Many-Body Dispersion Interactions from the Exchange-Hole Dipole Moment Model. J. Chem. Phys. 138, 054103 (2013). link

  121. E. R. Johnson, M. Salamone, M. Bietti, and G. A. DiLabio, Modeling Non-Covalent Radical-Molecule Interactions Using Conventional Density-Functional Theory: Beware Erroneous Charge Transfer. J. Phys. Chem. A 117, 947-952 (2013). link

    2012

  122. X. Zheng, M. Liu, E. R. Johnson, J. Contreras-García, and W. Yang, Delocalization Error of Density-Functional Approximations: A Distinct Manifestation in Hydrogen Molecular Chains. J. Chem. Phys. 137, 214106 (2012). link

  123. E. R. Johnson and A. Otero de la Roza, Adsorption of Organic Molecules on Kaolinite from the Exchange-Hole Dipole Moment Dispersion Model. J. Chem. Theory Comput. 8, 5124-5131 (2012). link

  124. D. Peng, X. Hu, D. Devarajan, D. H. Ess, E. R. Johnson, and W. Yang, Variational Fractional-Spin Density-Functional Theory for Diradicals. J. Chem. Phys. 137, 114112 (2012). link

  125. E. R. Johnson, J. Contreras-García, and W. Yang, Density-Functional Errors in Alkanes: a Real-Space Perspective. J. Chem. Theory Comput. 8, 2676-2681 (2012). link

  126. A. Otero de la Roza, E. R. Johnson, and J. Contreras-García, Revealing Non-Covalent Interactions in Solids: NCI Plots Revisited. Phys. Chem. Chem. Phys. 14, 12165-12172 (2012). link

  127. A. Otero de la Roza and E. R. Johnson, A Benchmark for Non-Covalent Interactions in Solids. J. Chem. Phys. 137, 054103 (2012). link

  128. A. Otero de la Roza and E. R. Johnson, van der Waals Interactions in Solids using the Exchange-Hole Dipole Moment Model. J. Chem. Phys. 136, 174109 (2012). link

    2011

  129. E. R. Johnson, Dependence of Dispersion Coefficients on Atomic Environment. J. Chem. Phys. 135, 234109 (2011). link

  130. E. R. Johnson and J. Contreras-García, A Density Functional with Accurate Fractional-Charge and Fractional-Spin Behaviour for s-Electrons. J. Chem. Phys. 135, 081103 (2011). link

  131. J. Contreras-García, W. Yang, and E. R. Johnson, Analysis of Hydrogen-Bond Interaction Potentials from the Electron Density: Integration of Noncovalent Interaction Regions. J. Phys. Chem. A 115, 12983 (2011). link

  132. J. Contreras-García, E. R. Johnson, S. Keinan, R. Chaudret, J-P. Piquemal, D. N. Beratan, and W. Yang, NCIPLOT: A Program for Plotting Noncovalent Interaction Regions. J. Chem. Theory Comput. 7, 625 (2011). link

  133. D. H. Ess, E. R. Johnson, X. Hu, and W. Yang, Singlet-Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory. J. Phys. Chem. A 115, 76 (2011). link

    2010

  134. E. R. Johnson, W. Yang, and E. R. Davidson, Spin-State Splittings, Highest-Occupied-Molecular-Orbital and Lowest-Unoccupied-Molecular-Orbital Energies, and Chemical Hardness. J. Chem. Phys. 133, 164107 (2010). link

  135. E. R. Johnson, S. Keinan, P. Mori-Sánchez, J. Contreras-García, A. J. Cohen, and W. Yang, Revealing Non-Covalent Interactions. J. Am. Chem. Soc. 132, 6498 (2010). link

    2009

  136. E. R. Johnson, I. D. Mackie, and G. A. DiLabio, Dispersion Interactions in Density-Functional Theory. J. Phys. Org. Chem. 22, 1127 (2009). link

  137. E. R. Johnson and A. D. Becke, Tests of an Exact-Exchange-Based Density-Functional Theory on Transition-Metal Complexes. Can. J. Chem. 87, 1369 (2009). link

  138. E. R. Johnson, A. D. Becke, C. D. Sherrill, and G. A. DiLabio, Oscillations in Meta-GGA Potential Energy Surfaces for Dispersion-Bound Complexes. J. Chem. Phys. 131, 034111 (2009). link

  139. G. A. DiLabio, E. R. Johnson, and J. L. Pitters, Pentacene Binds Strongly to Hydrogen-Terminated Silicon Surfaces Via Dispersion Interactions. J. Phys. Chem. C 113, 9969 (2009). link

  140. E. R. Johnson and G. A. DiLabio, Radicals as Hydrogen-Bond Donors and Acceptors. Interdiscipl. Sci. - Comput. Life. Sci. 1, 133 (2009). link

  141. E. R. Johnson and G. A. DiLabio, Theoretical Study of Dispersion Binding of Hydrocarbon Molecules to Hydrogen-Terminated Silicon(100)-2×1. J. Phys. Chem. C 113, 5681 (2009). link

  142. E. R. Johnson and G. A. DiLabio, Convergence of Calculated Nuclear Magnetic Resonance Chemical Shifts in a Protein With Respect to Quantum Mechanical Model Size. J. Mol. Struct. Theochem. 898, 56 (2009). link

    2008

  143. E. R. Johnson, P. Mori-Sánchez, A. J. Cohen, and W. Yang, Delocalization Errors in Density-Functional Theory and Implications for Main-Group Thermochemistry. J. Chem. Phys. 129, 204112 (2008). link

  144. E. R. Johnson and A. D. Becke, A Unified Density-Functional Treatment of Dynamical, Nondynamical and Dispersion Correlations II: Thermochemical and Kinetic Benchmarks. J. Chem. Phys. 128, 124105 (2008). link

    2007

  145. A. D. Becke and E. R. Johnson, Exchange-Hole Dipole Moment and the Dispersion Interaction Revisited. J. Chem. Phys. 127, 154108 (2007). link

  146. A. D. Becke and E. R. Johnson, A Unified Density-Functional Treatment of Dynamical, Nondynamical and Dispersion Correlations. J. Chem. Phys. 127, 124108 (2007). link

  147. E. R. Johnson, R. M. Dickson, and A. D. Becke, Density Functionals and Transition-Metal Atoms. J. Chem. Phys. 126, 184104 (2007). link

  148. G. A. DiLabio and E. R. Johnson, Lone Pair-π and π-π Interactions play an Important Role in Proton Coupled Electron Transfer Reactions. J. Am. Chem. Soc. 129, 6199 (2007). link

  149. E. R. Johnson, D. J. J. McKay, and G. A. DiLabio, Hydrogen-Bond Strengths in Large Complexes: Efficient Calculations using Locally Dense Basis Sets. Chem. Phys. Lett. 435, 201 (2007). link

    2006

  150. E. R. Johnson and A. D. Becke, van der Waals Interactions from the Exchange Hole Dipole Moment: Application to Bio-Organic Benchmark Systems. Chem. Phys. Lett. 432, 600 (2006). link

  151. A. D. Becke and E. R. Johnson, A Simple Effective Potential for Exchange. J. Chem. Phys. 124, 221101 (2006). link

  152. E. R. Johnson and A. D. Becke, A Post-Hartree-Fock Model of Intermolecular Interactions: Inclusion of Higher-Order Corrections. J. Chem. Phys. 124, 174104 (2006). link

  153. A. D. Becke and E. R. Johnson, Exchange-hole Dipole Moment and the Dispersion Interaction: High-Order Dispersion Coefficients. J. Chem. Phys. 124, 014104 (2006). link

  154. E. R. Johnson and G. A. DiLabio, Structure and Binding Energies in van der Waals Dimers: Comparison between Density Functional Theory and Correlated Ab Initio Methods. Chem. Phys. Lett. 419, 333 (2006). link

    2005

  155. A. D. Becke and E. R. Johnson, A Density-Functional Model of the Dispersion Interaction. J. Chem. Phys. 123, 154101 (2005). link

  156. E. R. Johnson and A. D. Becke, A Post-Hartree-Fock Model of Intermolecular Interactions. J. Chem. Phys. 123, 024101 (2005). link

  157. A. D. Becke and E. R. Johnson, Exchange-Hole Dipole Moment and the Dispersion Interaction. J. Chem. Phys. 122, 154104 (2005). link

  158. G. A. DiLabio, R. A. Wolkow, and E. R. Johnson, Efficient Silicon Surface and Cluster Modeling Using Quantum Capping Potentials. J. Chem. Phys. 122, 044708 (2005). link

  159. E. R. Johnson, R. A. Wolkow, and G. A. DiLabio, Reply to Comment on “Application of 25 Density Functionals to Dispersion-Bound Homomolecular Dimers.” Chem. Phys. Lett. 401, 595 (2005). link

    2004

  160. E. R. Johnson and G. A. DiLabio, A Theoretical Study of the Dispersion-Bound Silane-Methane Dimer. Chem. Phys. Lett. 397, 314 (2004). link

  161. E. R. Johnson, R. A. Wolkow, and G. A. DiLabio, Application of 25 Density Functionals to Dispersion-Bound Homomolecular Dimers. Chem. Phys. Lett. 394, 334 (2004). link

    2003

  162. E. R. Johnson, O. J. Clarkin, and G. A. DiLabio, Density Functional Theory based Model Calculations for Accurate Bond Dissociation Enthalpies. 3. A Single Approach for X-H, X-X, and X-Y (X, Y = C, N, O, S, Halogen) Bonds. J. Phys. Chem. A. 107, 9953 (2003). link

    2002

  163. P. Kruse, E. R. Johnson, G. A. DiLabio, and R. A. Wolkow, Patterning of Vinylferrocene on H-Si(100) via Self-Directed Growth of Molecular Lines and STM-Induced Decomposition. Nano Lett. 2, 807 (2002). link

  164. M. C. Foti, E. R. Johnson, M. R. Vinqvist, J. S. Wright, L. R. C. Barclay, and K. U. Ingold, Naphthalene Diols: A New Class of Antioxidants. Intramolecular Hydrogen Bonding in Catechols, Naphthalene Diols, and Their Aryloxyl Radicals. J. Org. Chem. 67, 5190 (2002). link

    2001

  165. J. S. Wright, E. R. Johnson, and G. A. DiLabio, Predicting the Activity of Phenolic Antioxidants: Theoretical Method, Analysis of Substituent Effects, and Applications to Major Families of Antioxidants. J. Am. Chem. Soc. 123, 1173 (2001). link