Items where Author is "Tozer, David J."

Journal Article

Tozer, David J. and Peach, Michael Joseph George (2018) Molecular excited states from the SCAN functional. Molecular Physics, 116 (11). pp. 1504-1511. ISSN 0026-8976

Peach, Michael Joseph George and Tozer, David J. and Teale, Andrew M. and Helgaker, Trygve (2015) Fractional electron loss in approximate DFT and Hartree–Fock theory. Journal of Chemical Theory and Computation, 11 (11). pp. 5262-5268. ISSN 1549-9618

Cheng, Chi Y. and Ryley, Matthew S. and Peach, Michael and Tozer, David J. and Helgaker, Trygve and Teale, Andrew M. (2015) Molecular properties in the Tamm–Dancoff approximation : indirect nuclear spin–spin coupling constants. Molecular Physics, 113 (13-14). pp. 1937-1951. ISSN 0026-8976

Tozer, David J. and Peach, Michael J. G. (2014) Density functional theory and its applications. Physical Chemistry Chemical Physics, 16 (28). p. 14333. ISSN 1463-9076

Gledhill, Jonathan and Peach, Michael and Tozer, David J. (2013) Assessment of tuning methods for enforcing approximate energy linearity in range-separated hybrid functionals. Journal of Chemical Theory and Computation, 9 (10). pp. 4414-4420. ISSN 1549-9618

Peach, Michael and Tozer, David J. and Warner, Neil (2013) On the triplet instability in TDDFT. Molecular Physics, 111 (9-11). pp. 1271-1274. ISSN 0026-8976

Peach, Michael J. G. and Tozer, David J. (2012) Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT. Journal of Physical Chemistry A, 116 (39). pp. 9783-9789. ISSN 1089-5639

Peach, Michael J. G. and Griffiths, David G. J. and Tozer, David J. (2012) On the evaluation of the non-interacting kinetic energy in density functional theory. Journal of Chemical Physics, 136 (14): ARTN 14410. ISSN 0021-9606

Peach, Michael J. G. and Williamson, Matthew J. and Tozer, David J. (2011) Influence of triplet instabilities in TDDFT. Journal of Chemical Theory and Computation, 7 (11). pp. 3578-3585. ISSN 1549-9618

Peach, Michael J. G. and Tozer, David J. and Handy, Nicholas C. (2011) Exchange and correlation in density functional theory and quantum chemistry. International Journal of Quantum Chemistry, 111 (3). pp. 563-569. ISSN 0020-7608

Peach, Michael J. G. and De Proft, Frank and Tozer, David J. (2010) Negative Electron Affinities from DFT: Fluorination of Ethylene. The Journal of Physical Chemistry Letters, 1 (19). pp. 2826-2831. ISSN 1948-7185

Peach, Michael J. G. and Kattirtzi, John A. and Teale, Andrew M. and Tozer, David J. (2010) Shielding Constants and Chemical Shifts in DFT: Influence of Optimized Effective Potential and Coulomb-Attenuation. Journal of Physical Chemistry A, 114 (26). pp. 7179-7186. ISSN 1089-5639

Peach, Michael J. G. and Tozer, David J. (2009) Illustration of a TDDFT spatial overlap diagnostic by basis function exponent scaling. Journal of Molecular Structure: THEOCHEM, 914 (1-3). pp. 110-114. ISSN 0166-1280

Nasomjai, Pitak and Reed, Darwin W. and Tozer, David J. and Peach, Michael J. G. and Slawin, Alexandra M. Z. and Covello, Patrick S. and O'Hagan, David (2009) Mechanistic insights into the cytochrome P450-mediated oxidation and rearrangement of littorine in tropane alkaloid biosynthesis. ChemBioChem, 10 (14). pp. 2382-2393. ISSN 1439-4227

Peach, Michael J. G. and Le Sueur, C. Ruth and Ruud, Kenneth and Guillaume, Maxime and Tozer, David J. (2009) TDDFT diagnostic testing and functional assessment for triazene chromophores. Physical Chemistry Chemical Physics, 11 (22). pp. 4465-4470. ISSN 1463-9076

Besley, Nicholas A. and Peach, Michael J. G. and Tozer, David J. (2009) Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals. Physical Chemistry Chemical Physics, 11 (44). pp. 10350-10358. ISSN 1463-9076

Peach, Michael J. G. and Miller, Adam M. and Teale, Andrew M. and Tozer, David J. (2008) Adiabatic connection forms in density functional theory: H(2) and the He isoelectronic series. Journal of Chemical Physics, 129 (6): ARTN 06410. ISSN 0021-9606

Peach, Michael J. G. and Benfield, Peter and Helgaker, Trygve and Tozer, David J. (2008) Excitation energies in density functional theory: An evaluation and a diagnostic test. Journal of Chemical Physics, 128 (4): ARTN 04411. ISSN 0021-9606

Peach, Michael J. G. and Tellgren, Erik I. and Salek, Pawe and Helgaker, Trygve and Tozer, David J. (2007) Structural and electronic properties of polvacetylene and polyyne from hybrid and coulomb-attenuated density functionals. Journal of Physical Chemistry A, 111 (46). pp. 11930-11935. ISSN 1089-5639

Peach, Michael J. G. and Teale, Andrew M. and Tozer, David J. (2007) Modeling the adiabatic connection in H-2. Journal of Chemical Physics, 126 (24): 244104. ISSN 0021-9606

Gooseman, Natalie E. J. and O'Hagan, David and Peach, Michael J. G. and Slawin, Alexandra M. Z. and Tozer, David J. and Young, Robert J. (2007) An electrostatic gauche effect in beta-fluoro- and beta-hydroxy-N-ethylpyridinium cations. Angewandte Chemie International Edition, 46 (31). pp. 5904-5908. ISSN 1433-7851

Peach, Michael J. G. and Cohen, Aron J. and Tozer, David J. (2006) Influence of Coulomb-attenuation on exchange-correlation functional quality. Physical Chemistry Chemical Physics, 8 (39). pp. 4543-4549. ISSN 1463-9076