Assessment of a Coulomb-attenuated exchange-correlation energy functional von PEACH, Michael J. G, HELGAKER, Trygve, SALEK, Paweł, KEAL, Thomas W, LUTNAES, Ola B, TOZER, David J, HANDY, Nicholas C

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Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT von Peach, Michael J. G, Tozer, David J

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Influence of Triplet Instabilities in TDDFT von Peach, Michael J. G, Williamson, Matthew J, Tozer, David J

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Excitation energies in density functional theory: an evaluation and a diagnostic test von Peach, Michael J G, Benfield, Peter, Helgaker, Trygve, Tozer, David J

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Artificial synthesis of covalent triazine frameworks for local structure and property determination von Mollart, Catherine, Holcroft, Sarah, Peach, Michael J. G, Rowling, Adam, Trewin, Abbie

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Fractional Electron Loss in Approximate DFT and Hartree–Fock Theory von Peach, Michael J. G, Teale, Andrew M, Helgaker, Trygve, Tozer, David J

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Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals von BESLEY, Nicholas A, PEACH, Michael J. G, TOZER, David J

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Rapidly accessible "click" rotaxanes utilizing a single amide hydrogen bond templating motif von Fletcher, Beth E, Peach, Michael J G, Evans, Nicholas H

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TDDFT diagnostic testing and functional assessment for triazene chromophores von Peach, Michael J G, Le Sueur, C Ruth, Ruud, Kenneth, Guillaume, Maxime, Tozer, David J

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Influence of Coulomb-attenuation on exchange-correlation functional quality von PEACH, Michael J. G, COHEN, Aron J, TOZER, David J

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Structural and Electronic Properties of Polyacetylene and Polyyne from Hybrid and Coulomb-Attenuated Density Functionals von Peach, Michael J. G, Tellgren, Erik I, Sałek, Paweł, Helgaker, Trygve, Tozer, David J

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Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals von Gledhill, Jonathan D, Peach, Michael J. G, Tozer, David J

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Density functional theory and its applications von Tozer, David J, Peach, Michael J. G

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Syntheses, Structures, and Comparison of the Photophysical Properties of Cyclometalated Iridium Complexes Containing the Isomeric 1- and 2‑(2′-pyridyl)pyrene Ligands von Edkins, Robert M, Fucke, Katharina, Peach, Michael J. G, Crawford, Andrew G, Marder, Todd B, Beeby, Andrew

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The synthesis of a pyridine-N-oxide isophthalamide rotaxane utilizing supplementary amide hydrogen bond interactions von Evans, Nicholas H, Gell, Charles E, Peach, Michael J G

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Investigation of structure and dynamics in a photochromic molecular crystal by NMR crystallography von Dale, Benjamin L., Halcovitch, Nathan R., Peach, Michael J.G., Griffin, John M.

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Electrostatic Gauche Effect in β-Fluoro- and β-Hydroxy-N-ethylpyridinium Cations von Gooseman, Natalie E.J, O'Hagan, David, Peach, Michael J.G, Slawin, Alexandra M.Z, Tozer, David J, Young, Robert J

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Anhydrous Proton Conduction Through a Chemically Robust Electrolyte Enabling a High‐Temperature Non‐Precious Metal Catalyzed Fuel Cell von Zou, Junyan, Zhao, Yu, Mollart, Catherine, Peach, Michael J G, Fayon, Pierre, Heasman, Patrick, Fletcher, Peter A T J, Xu, Jinchang, Liang, Wanli, Trewin, Abbie, Ben, Teng

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Shielding Constants and Chemical Shifts in DFT: Influence of Optimized Effective Potential and Coulomb-Attenuation von Peach, Michael J. G, Kattirtzi, John A, Teale, Andrew M, Tozer, David J

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Assessment of a Coulomb-attenuated exchange-correlation energy functional von Peach, Michael J G, Helgaker, Trygve, Sałek, Paweł, Keal, Thomas W, Lutnaes, Ola B, Tozer, David J, Handy, Nicholas C

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