Publications

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

  2. 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. (2024). link

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

  4. 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

  5. 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

  6. 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

    2023

  7. 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. (2023). link

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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

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

  17. 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

  18. 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

  19. 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

  20. 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

  21. 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

  22. 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

  23. 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

  24. 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

  25. 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

  26. 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

  27. 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

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

  29. 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

  30. 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

  31. 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

  32. 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

  33. 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

  34. 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

  35. 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

  36. 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

  37. 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

  38. 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

  39. 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

  40. 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

  41. 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

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

  43. 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

  44. 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

  45. 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

  46. 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

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

  48. 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

  49. 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

  50. 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

  51. 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

  52. 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

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

  54. 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

  55. 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

  56. 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

  57. 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

  58. 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

  59. 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

  60. 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

  61. 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

  62. 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

  63. 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

  64. 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

  65. 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

  66. 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

  67. 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

  68. 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

  69. 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

  70. 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

  71. 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

  72. 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

  73. 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

  74. 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

  75. 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

  76. 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

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

  78. 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

  79. 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

  80. 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

  81. 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

  82. 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

  83. 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

  84. 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

  85. 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

  86. 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

  87. 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

  88. 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

  89. 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

  90. 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

  91. 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

  92. 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

  93. 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

  94. 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

  95. 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

  96. 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

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

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

  99. 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

  100. 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

  101. 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

  102. 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

  103. 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

  104. 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

  105. 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

  106. 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

  107. 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

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

  109. 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

  110. 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

  111. 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

  112. 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

  113. 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

  114. 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

  115. 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

  116. 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

  117. 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

  118. 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

  119. 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

  120. 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

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

  122. 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

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

  124. 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

  125. 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

  126. 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

  127. 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

  128. 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

  129. 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

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

  131. 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

  132. 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

  133. 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

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

  135. 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

  136. 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

  137. 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

  138. 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

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

  140. 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

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

  142. 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

  143. 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

  144. 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

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

  146. 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

  147. 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

  148. 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

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

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

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

  152. 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

  153. 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

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

  155. 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

  156. 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

  157. 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

  158. 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

  159. 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