Erin Johnson
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Canadian computational chemist
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Erin Johnsonchemistry Degrees
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Chemistry
Why Is Erin Johnson Influential?
(Suggest an Edit or Addition)According to Wikipedia, Erin Johnson is a Canadian computational chemist. She holds the Herzberg–Becke Chair at Dalhousie University. She works on density functional theory and intermolecular interactions. Education and early career Johnson is from Ottawa, Canada. She completed her B.Sc. Hons. in Integrated Science at Carleton University in 2004. She earned her PhD at Queen's University in 2007, working with Axel D. Becke. In 2006, they demonstrated a simple potential for exchange energies; the Becke–Johnson potential. She developed the exchange-hole dipole moment dispersion model , which describes intermolecular interactions. The model is a density functional model based on second-order perturbation theory, and uses the interaction of induced dipoles to model dispersion. Her PhD focussed on improving the accuracy and efficiency of computational chemistry. She was a Natural Sciences and Engineering Research Council postdoctoral fellow at Duke University with Yang Weitao from 2007 to 2010. They developed fractional spin density functional theory to describe open-shell singlet diradicals. She looked at the energy splitting between spin-states, connecting them to the ionisation potential and electron affinity.
Erin Johnson's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Revealing noncovalent interactions. (2010) (4921)
- NCIPLOT: a program for plotting non-covalent interaction regions. (2011) (2236)
- Predicting the activity of phenolic antioxidants: theoretical method, analysis of substituent effects, and application to major families of antioxidants. (2001) (1297)
- A simple effective potential for exchange. (2006) (1098)
- A density-functional model of the dispersion interaction. (2005) (983)
- A post-Hartree-Fock model of intermolecular interactions: inclusion of higher-order corrections. (2006) (755)
- A post-Hartree-Fock model of intermolecular interactions. (2005) (646)
- Exchange-hole dipole moment and the dispersion interaction. (2005) (448)
- Critic2: A program for real-space analysis of quantum chemical interactions in solids (2014) (403)
- Exchange-hole dipole moment and the dispersion interaction revisited. (2007) (377)
- Analysis of hydrogen-bond interaction potentials from the electron density: integration of noncovalent interaction regions. (2011) (300)
- Dispersion interactions in density‐functional theory (2009) (296)
- A benchmark for non-covalent interactions in solids. (2012) (268)
- Revealing non-covalent interactions in solids: NCI plots revisited. (2012) (241)
- Application of 25 density functionals to dispersion-bound homomolecular dimers (2004) (189)
- Van der Waals interactions in solids using the exchange-hole dipole moment model. (2012) (170)
- A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. (2007) (164)
- Exchange-hole dipole moment and the dispersion interaction: high-order dispersion coefficients. (2006) (158)
- Lone Pair−π and π−π Interactions Play an Important Role in Proton-Coupled Electron Transfer Reactions (2007) (153)
- Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes. (2009) (141)
- Delocalization errors in density functionals and implications for main-group thermochemistry. (2008) (138)
- Naphthalene diols: a new class of antioxidants intramolecular hydrogen bonding in catechols, naphthalene diols, and their aryloxyl radicals. (2002) (131)
- Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies. (2013) (117)
- Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals. (2013) (114)
- Structure and binding energies in van der Waals dimers: Comparison between density functional theory and correlated ab initio methods (2006) (107)
- Patterning of Vinylferrocene on H−Si(100) via Self-Directed Growth of Molecular Lines and STM-Induced Decomposition (2002) (101)
- Singlet-triplet energy gaps for diradicals from fractional-spin density-functional theory. (2011) (99)
- Emergent Properties of an Organic Semiconductor Driven by its Molecular Chirality. (2017) (97)
- Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error. (2014) (94)
- 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 (2003) (87)
- Large negative thermal expansion of a polymer driven by a submolecular conformational change. (2013) (81)
- Origin of Nanoscale Friction Contrast between Supported Graphene, MoS2, and a Graphene/MoS2 Heterostructure. (2019) (80)
- Extreme density-driven delocalization error for a model solvated-electron system. (2013) (75)
- Many-body dispersion interactions from the exchange-hole dipole moment model. (2013) (66)
- Delocalization error of density-functional approximations: a distinct manifestation in hydrogen molecular chains. (2012) (58)
- Predicting the relative solubilities of racemic and enantiopure crystals by density-functional theory. (2014) (53)
- Density-functional errors in ionization potential with increasing system size. (2015) (50)
- Density-functional description of electrides. (2014) (48)
- Van der Waals interactions from the exchange hole dipole moment: Application to bio-organic benchmark systems (2006) (48)
- Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction. (2017) (45)
- Metallophilic interactions from dispersion-corrected density-functional theory. (2014) (45)
- Theoretical Descriptors of Electrides. (2018) (44)
- Adsorption of Organic Molecules on Kaolinite from the Exchange-Hole Dipole Moment Dispersion Model. (2012) (43)
- Carbon Nanotube Chirality Determines Efficiency of Electron Transfer to Fullerene in All-Carbon Photovoltaics (2013) (42)
- Communication: DFT treatment of strong correlation in 3d transition-metal diatomics. (2017) (40)
- Modeling noncovalent radical-molecule interactions using conventional density-functional theory: beware erroneous charge transfer. (2013) (39)
- Predicting Energetics of Supramolecular Systems Using the XDM Dispersion Model. (2015) (37)
- Efficient silicon surface and cluster modeling using quantum capping potentials. (2005) (37)
- A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. II. Thermochemical and kinetic benchmarks. (2008) (36)
- Surface Adsorption from the Exchange-Hole Dipole Moment Dispersion Model. (2016) (35)
- The effects of membrane physical properties on the fusion of Sendai virus with human erythrocyte ghosts and liposomes. Analysis of kinetics and extent of fusion. (1994) (35)
- Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals. (2018) (35)
- Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model. (2017) (34)
- Efficient basis sets for non-covalent interactions in XDM-corrected density-functional theory. (2013) (33)
- Dependence of dispersion coefficients on atomic environment. (2011) (33)
- Hydroboration Catalyzed by 1,2,4,3-Triazaphospholenes. (2017) (32)
- Effect of tip shape on atomic-friction at graphite step edges (2013) (32)
- A computational exploration of the crystal energy and charge-carrier mobility landscapes of the chiral [6]helicene molecule. (2018) (31)
- Bisphosphine‐Ligated Nickel Pre‐catalysts in C(sp2)–N Cross‐Couplings of Aryl Chlorides: A Comparison of Nickel(I) and Nickel(II) (2017) (31)
- Structure and formation of highly luminescent protein-stabilized gold clusters† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc05086k (2018) (31)
- Local-hybrid functional based on the correlation length. (2014) (30)
- Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols (2019) (29)
- (Ag,Cu)-Ta-O ternaries as high-temperature solid-lubricant coatings. (2015) (29)
- Density functionals and transition-metal atoms. (2007) (29)
- Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model. (2018) (28)
- Communication: a density functional with accurate fractional-charge and fractional-spin behaviour for s-electrons. (2011) (27)
- Variational fractional-spin density-functional theory for diradicals. (2012) (26)
- Requirements for an accurate dispersion-corrected density functional. (2021) (24)
- Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction II: Nonplanar Molecules. (2017) (23)
- Reevaluating the Stability and Prevalence of Conglomerates: Implications for Preferential Crystallization (2016) (23)
- 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 (2018) (22)
- Tests of an exact-exchange-based density-functional theory on transition-metal complexes (2009) (21)
- The Exchange-Hole Dipole Moment Dispersion Model (2017) (20)
- Balancing Exchange Mixing in Density-Functional Approximations for Iron Porphyrin. (2015) (19)
- Convergence of calculated nuclear magnetic resonance chemical shifts in a protein with respect to quantum mechanical model size (2009) (19)
- Theoretical Study of Dispersion Binding of Hydrocarbon Molecules to Hydrogen-Terminated Silicon(100)-2×1 (2009) (18)
- Exchange-Correlation Effects for Noncovalent Interactions in Density Functional Theory. (2016) (18)
- Adsorption of graphene to metal (111) surfaces using the exchange-hole dipole moment model (2017) (18)
- Oscillatory motion in layered materials: graphene, boron nitride, and molybdenum disulfide (2015) (17)
- Chemical Basis of the Tribological Properties of AgTaO3 Crystal Surfaces (2014) (16)
- Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals. (2019) (16)
- Adsorption of graphene to nickel (111) using the exchange-hole dipole moment model (2017) (16)
- A density functional for strong correlation in atoms. (2013) (16)
- DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022) (16)
- Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness. (2010) (15)
- Communication: Correct charge transfer in CT complexes from the Becke'05 density functional. (2018) (15)
- Density-Functional Errors in Alkanes: A Real-Space Perspective. (2012) (14)
- Interrogating the Becke'05 density functional for non-locality information. (2017) (14)
- Radicals as hydrogen bond donors and acceptors (2009) (13)
- An empirical model for silver tantalate (2013) (13)
- Delocalization error: The greatest outstanding challenge in density‐functional theory (2022) (13)
- Chemical bonding and surface interactions in Bi2Se3 and Bi4Se3 (2015) (12)
- Judging Density-Functional Approximations: Some Pitfalls of Statistics (2014) (12)
- Are dispersion corrections accurate outside equilibrium? A case study on benzene (2018) (12)
- The explicit examination of the magnetic states of electrides. (2016) (11)
- Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction. (2018) (11)
- Communication: Becke's virial exciton model gives accurate charge-transfer excitation energies. (2018) (11)
- What is "many-body" dispersion and should I worry about it? (2020) (10)
- Contributions of pauli repulsions to the energetics and physical properties computed in QM/MM methods (2013) (10)
- Evaluation of Shear-Slip Transitions in Crystalline Aspirin by Density-Functional Theory (2016) (9)
- Pressure-Induced Isostructural Antiferromagnetic–Ferromagnetic Transition in an Organic Electride (2018) (9)
- Crystal-energy landscapes of active pharmaceutical ingredients using composite approaches (2019) (9)
- A theoretical study of the dispersion-bound silane–methane dimer (2004) (9)
- Quantitative Electron Delocalization in Solids from Maximally Localized Wannier Functions. (2018) (9)
- Hydrogen-bond strengths in large complexes: Efficient calculations using locally dense basis sets (2007) (9)
- Asymptotic Pairwise Dispersion Corrections Can Describe Layered Materials Accurately. (2020) (8)
- Phase transition in NaNO3 (1976) (8)
- Zinc reduction of alkynes (2005) (8)
- Counterintuitive electron localisation from density-functional theory with polarisable solvent models. (2015) (8)
- Comparison of Soil Carbon Dioxide Efflux between Residential Lawns and Corn Fields (2013) (8)
- Non-Covalent Interactions in Molecular Crystals: Exploring the Accuracy of the Exchange-Hole Dipole Moment Model with Local Orbitals. (2018) (8)
- Effect of a Metal Substrate on Interlayer Interactions in Bilayer Graphene (2018) (8)
- Pentacene Binds Strongly to Hydrogen-Terminated Silicon Surfaces Via Dispersion Interactions (2009) (7)
- Interplay between London Dispersion, Hubbard U, and Metastable States for Uranium Compounds. (2021) (7)
- The ionic versus metallic nature of 2D electrides: a density-functional description. (2017) (7)
- Computational Screening of Chiral Organic Semiconductors: Exploring Side-Group Functionalization and Assembly to Optimize Charge Transport (2021) (6)
- Kinetics of the addition of olefins to Si-centered radicals: the critical role of dispersion interactions revealed by theory and experiment. (2015) (6)
- Density Functionals: Thermochemistry (2015) (6)
- Gold(i) sulfide: unusual bonding and an unexpected computational challenge in a simple solid† †Electronic supplementary information (ESI) available: Analysis of the pressure-induced amorphization in Au2S and calculated band structure. See DOI: 10.1039/c9sc00371a (2019) (6)
- The effect of electronic excitation on London dispersion (2018) (5)
- Application of XDM to ionic solids: The importance of dispersion for bulk moduli and crystal geometries. (2020) (5)
- Hydrostibination of alkynes: A radical mechanism. (2020) (5)
- Relative Thermodynamic Stability of Diamond and Graphite. (2020) (5)
- The role of roughness-induced damping in the oscillatory motion of bilayer graphene (2014) (5)
- Reply to comment on ‘Application of 25 density functionals to dispersion-bound homomolecular dimers’ [Chem. Phys. Lett. 394 (2004) 334–338] (2005) (5)
- New XDM-corrected potential energy surfaces for Ar-NO(X(2)Π): a comparison with CCSD(T) calculations and experiments. (2015) (5)
- Probing the Influence of PAd-DalPhos Ancillary Ligand Structure on Nickel-Catalyzed Ammonia Cross-Coupling (2018) (4)
- Clusters in Liquid Fatty Acids: Structure and Role in Nucleation. (2019) (4)
- Theoretical modeling of structural superlubricity in rotated bilayer graphene, hexagonal boron nitride, molybdenum disulfide, and blue phosphorene. (2021) (4)
- Lone pair-pi and pi-pi interactions play an important role in proton-coupled electron transfer reactions. (2007) (4)
- Identification of a Nitrenoid Reductive Elimination Pathway in Nickel-Catalyzed C–N Cross-Coupling (2022) (4)
- Potent Inhibition of Mandelate Racemase by Boronic Acids: Boron as a Mimic of a Carbon Acid Center. (2020) (4)
- Correction: A computational exploration of the crystal energy and charge-carrier mobility landscapes of the chiral [6]helicene molecule. (2018) (3)
- Thermodynamic cycles of the alkali metal-ligand complexes central to electride formation. (2017) (3)
- Analysis of Density-Functional Errors for Non-Covalent Interactions Between Charged Molecules. (2019) (3)
- Density-functional description of alkalides: introducing the alkalide state. (2018) (3)
- Computational Screening of Organic Semiconductors: Exploring Side-Group Functionalisation and Assembly to Optimise Charge Transport in Chiral Molecules (2020) (3)
- Dispersion Stabilizes Metal–Metal Bonds in the 1,8-Bis(silylamido)naphthalene Ligand Environment (2022) (2)
- Improved Charge Transfer and Barrier Lowering across a Au–MoS2 Interface through Insertion of a Layered Ca2N Electride (2021) (2)
- INVESTIGATION AND APPLICATION OF CRYSTAL PHASE BEHAVIOR TO OBTAIN ENANTIOPURE CHEMICALS (2014) (2)
- Theoretical investigation of polymorph- and coformer-dependent photoluminescence in molecular crystals (2021) (2)
- Directed Ortho and Remote Metalation of Naphthalene 1,8-Diamide: Complementing SEAr Reactivity for the Synthesis of Substituted Naphthalenes. (2021) (2)
- van der Waals potential energy surfaces from the exchange-hole dipole moment dispersion model (2016) (2)
- A density-functional benchmark of vibrational free-energy corrections for molecular crystal polymorphism. (2022) (1)
- Controlling anisotropic properties by manipulating the orientation of chiral small molecules. (2022) (1)
- Computational modeling of piezochromism in molecular crystals. (2020) (1)
- XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy (2022) (1)
- Global empirical potentials from purely rotational measurements (2014) (1)
- Effects of dispersion corrections on the theoretical description of bulk metals (2023) (1)
- Theoretical investigation of amino-acid adsorption on hydroxylated quartz surfaces: dispersion can determine enantioselectivity. (2020) (1)
- Analytic Empirical Potentials For All Stable Isotopologues Of The Ground X(1σ+) State Of Zno From Purely Rotational Measurements (2014) (0)
- Van der Waals interactions from the exchange hole dipole moment. (2006) (0)
- Development and assessment of an improved powder-diffraction-based method for molecular crystal structure similarity (2022) (0)
- Real-Space DFT Models for Strong Correlation (2012) (0)
- Accurate and Efficient Polymorph Energy Ranking with XDM-corrected hybrid DFT (2023) (0)
- Noncovalent Interactions in Organic Radicals: Pancake, σ-Hole, and H-Bonding in F2HbimDTDA (2021) (0)
- Influence of Molecular Size on the Density-Functional Delocalization Error (2014) (0)
- SCALE-UP OF RADIATION EFFECTS (1958) (0)
- Determination of Surface-Substrate Adsorption Energy usin the Exchange-Hole Dipole Moment MATTHEW CHRISTIAN, ALBERTO (2013) (0)
- Density Functional Theory Based Model Calculations for Accurate Bond Dissociation Enthalpies. Part 3. A Single Approach for X—H, X—X, and X—Y, (X, Y: C, N, O, S, Halogen) Bonds. (2004) (0)
- Small molecule binding to surface-supported single-site transition-metal reaction centres (2022) (0)
- Determination of Surface-Substrate Adsorption Energy using the Exchange-Hole Dipole Moment (2015) (0)
- A density-functional theory including dispersion interactions (2007) (0)
- Towards accurate density-functional treatment of non-covalent interactions in complex systems (2014) (0)
- Method for characterizing the sorbed cation distribution on natural zeolite materials (2010) (0)
- Evolution of electride behaviour under pressure (2014) (0)
- 14th ATLANTIC THEORETICAL CHEMISTRY SYMPOSIUM (ATCS 2017) (2017) (0)
- Exchange-correlation functionals for non-covalent interactions (2014) (0)
- Corrigendum: Large negative thermal expansion of a polymer driven by a submolecular conformational change (2014) (0)
- Correction to Emergent Properties of an Organic Semiconductor Driven by its Molecular Chirality. (2018) (0)
- Nickel-Catalyzed N-Arylation of Sulfinamides: A Comparative Study versus Analogous Sulfonamide Cross-Couplings (2022) (0)
- Quantitative Matching of Crystal Structures to Experimental Powder Diffractograms (2023) (0)
- Improved quantitative crystal-structure comparison using powder diffractograms via anisotropic volume correction (2021) (0)
- The Relative Thermodynamic Stability of Diamond and Graphite (2020) (0)
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