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On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory (2024)
Journal Article
Taylor, J. T., Tozer, D. J., & Curchod, B. F. E. (2024). On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory. The Journal of Physical Chemistry A, 128(27), 5314-5320. https://doi.org/10.1021/acs.jpca.4c02503

Regions of nuclear-configuration space away from the Franck–Condon geometry can prove problematic for some electronic structure methods, given the propensity of such regions to possess conical intersections, i.e., (highly connected) points of degener... Read More about On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory.

Effective homogeneity of Fermi-Amaldi-containing exchange-correlation functionals (2023)
Journal Article
Tozer, D. J. (2023). Effective homogeneity of Fermi-Amaldi-containing exchange-correlation functionals. The Journal of Chemical Physics, 159(24), Article 244102. https://doi.org/10.1063/5.0179111

Parr and Ghosh [Phys. Rev. A. 51 3564 (1995)] demonstrated that when near-exact electron densities and potentials are used, the exchange-correlation energies of first- and second-row atoms are well-described by a combination of the Fermi-Amaldi funct... Read More about Effective homogeneity of Fermi-Amaldi-containing exchange-correlation functionals.

On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2). (2023)
Journal Article
Taylor, J. T., Tozer, D. J., & Curchod, B. F. E. (2023). On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2). The Journal of Chemical Physics, 159(21), Article 214115. https://doi.org/10.1063/5.0176140

Conical intersections constitute the conceptual bedrock of our working understanding of ultrafast, nonadiabatic processes within photochemistry (and photophysics). Accurate calculation of potential energy surfaces within the vicinity of conical inter... Read More about On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2)..

Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-o-carborane (2022)
Journal Article
Ji, L., Riese, S., Schmiedel, A., Holzapfel, M., Fest, M., Nitsch, J., …Marder, T. B. (2022). Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-o-carborane. Chemical Science, 13, 5205-5219. https://doi.org/10.1039/d1sc06867a

Reversible conversion between excited-states plays an important role in many photophysical phenomena. Using 1-(pyren-2′-yl)-o-carborane as a model, we studied the photoinduced reversible charge-transfer (CT) process and the thermodynamic equilibrium... Read More about Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-o-carborane.

Incorporation of the Fermi–Amaldi Term into Direct Energy Kohn–Sham Calculations (2022)
Journal Article
Dillon, D. J., & Tozer, D. J. (2022). Incorporation of the Fermi–Amaldi Term into Direct Energy Kohn–Sham Calculations. Journal of Chemical Theory and Computation, 18(2), 703-709. https://doi.org/10.1021/acs.jctc.1c00840

In direct energy Kohn–Sham (DEKS) theory, the density functional theory electronic energy equals the sum of occupied orbital energies, obtained from Kohn–Sham-like orbital equations involving a shifted Hartree exchange–correlation potential, which mu... Read More about Incorporation of the Fermi–Amaldi Term into Direct Energy Kohn–Sham Calculations.

Conceptual DFT and Confinement (2021)
Book Chapter
Geerlings, P., Tozer, D. J., & De Proft, F. (2021). Conceptual DFT and Confinement. In P. K. Chattaraj, & D. Chakraborty (Eds.), Chemical Reactivity in Confined Systems: Theory, Modelling and Applications (49-68). Wiley

Photoelectron spectroscopy of para-benzoquinone cluster anions (2019)
Journal Article
Mensa-Bonsu, G., Wilson, M. R., Tozer, D. J., & Verlet, J. R. (2019). Photoelectron spectroscopy of para-benzoquinone cluster anions. The Journal of Chemical Physics, 151(20), Article 204302. https://doi.org/10.1063/1.5132391

The photoelectron spectra of para-benzoquinone radical cluster anions, (pBQ)n− (n = 2–4), taken at hv = 4.00 eV are presented and compared with the photoelectron spectrum of the monomer (n = 1). For all clusters, a direct detachment peak can be ident... Read More about Photoelectron spectroscopy of para-benzoquinone cluster anions.

Photoelectron spectroscopic study of I−·ICF3: a frontside attack SN2 pre-reaction complex (2018)
Journal Article
Mensa-Bonsu, G., Tozer, D. J., & Verlet, J. R. (2019). Photoelectron spectroscopic study of I−·ICF3: a frontside attack SN2 pre-reaction complex. Physical Chemistry Chemical Physics, 21(26), 13977-13985. https://doi.org/10.1039/c8cp06593d

Photodetachment and 2D photoelectron spectra of the mass-selected I−·CF3I complex are presented together with electronic structure calculations. Calculations show that the I− is located at the iodine side of CF3I. Vertical and adiabatic detachment en... Read More about Photoelectron spectroscopic study of I−·ICF3: a frontside attack SN2 pre-reaction complex.

Simple DFT Scheme for Estimating Negative Electron Affinities (2018)
Journal Article
Vibert, C. P., & Tozer, D. J. (2018). Simple DFT Scheme for Estimating Negative Electron Affinities. Journal of Chemical Theory and Computation, 15(1), 241-248. https://doi.org/10.1021/acs.jctc.8b00938

A simple density functional theory (DFT) scheme is proposed for estimating negative vertical electron affinities of neutral systems, based on a consideration of the integer discontinuity and density scaling homogeneity. The key feature is the derivat... Read More about Simple DFT Scheme for Estimating Negative Electron Affinities.

Molecular excited states from the SCAN functional (2018)
Journal Article
Tozer, D. J., & Peach, M. J. (2018). Molecular excited states from the SCAN functional. Molecular Physics, 116(11), 1504-1511. https://doi.org/10.1080/00268976.2018.1453094

The performance of the strongly constrained and appropriately normed (SCAN) meta-generalised gradient approximation exchange–correlation functional is investigated for the calculation of time-dependent density-functional theory molecular excitation e... Read More about Molecular excited states from the SCAN functional.

Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn–Sham Theory (2018)
Journal Article
Sharpe, D. J., Levy, M., & Tozer, D. J. (2018). Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn–Sham Theory. Journal of Chemical Theory and Computation, 14(2), 684-692. https://doi.org/10.1021/acs.jctc.7b01060

Levy and Zahariev [Phys. Rev. Lett. 113 113002 (2014)] have proposed a new approach for performing density functional theory calculations, termed direct energy Kohn–Sham (DEKS) theory. In this approach, the electronic energy equals the sum of orbital... Read More about Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn–Sham Theory.

Range-separation parameter in tuned exchange–correlation functionals: Successive ionizations and the Fukui function (2016)
Journal Article
Gledhill, J. D., De Proft, F., & Tozer, D. J. (2016). Range-separation parameter in tuned exchange–correlation functionals: Successive ionizations and the Fukui function. Journal of Chemical Theory and Computation, 12(10), 4879-4884. https://doi.org/10.1021/acs.jctc.6b00709

The range-separation parameter in tuned, range-separated exchange–correlation functionals is investigated in two contexts. First, the system dependence of the parameter is investigated for a series of systems obtained by successively ionizing a singl... Read More about Range-separation parameter in tuned exchange–correlation functionals: Successive ionizations and the Fukui function.

Nicholas Charles Handy. 17 June 1941 - 2 October 2012 (2015)
Journal Article
Clary, D., Knowles, P., & Tozer, D. (2015). Nicholas Charles Handy. 17 June 1941 - 2 October 2012. Biographical Memoirs of Fellows of the Royal Society, 61, 145-160. https://doi.org/10.1098/rsbm.2015.0002

Nicholas Handy made significant contributions in the applications of quantum mechanics to molecules. In an academic career at Cambridge University he was involved with many advances in the computational methods that have turned quantum chemistry into... Read More about Nicholas Charles Handy. 17 June 1941 - 2 October 2012.

Fractional electron loss in approximate DFT and Hartree-Fock theory (2015)
Journal Article
Peach, M., Teale, A., Helgaker, T., & Tozer, D. (2015). Fractional electron loss in approximate DFT and Hartree-Fock theory. Journal of Chemical Theory and Computation, 11(11), 5262-5268. https://doi.org/10.1021/acs.jctc.5b00804

Plots of electronic energy vs electron number, determined using approximate density functional theory (DFT) and Hartree–Fock theory, are typically piecewise convex and piecewise concave, respectively. The curves also commonly exhibit a minimum and ma... Read More about Fractional electron loss in approximate DFT and Hartree-Fock theory.

System-dependent exchange–correlation functional with exact asymptotic potential and εHOMO ≈ − I (2015)
Journal Article
Gledhill, J. D., & Tozer, D. J. (2015). System-dependent exchange–correlation functional with exact asymptotic potential and εHOMO ≈ − I. The Journal of Chemical Physics, 143(2), Article 024104. https://doi.org/10.1063/1.4926397

Density scaling considerations are used to derive an exchange–correlation explicit density functional that is appropriate for the electron deficient side of the integer and which recovers the exact r → ∞ asymptotic behaviour of the exchange–correlati... Read More about System-dependent exchange–correlation functional with exact asymptotic potential and εHOMO ≈ − I.

Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants (2015)
Journal Article
Cheng, C., Ryley, M., Peach, M., Tozer, D., Helgaker, T., & Teale, A. (2015). Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants. Molecular Physics, 113(13-14), 1937-1951. https://doi.org/10.1080/00268976.2015.1024182

The Tamm–Dancoff approximation (TDA) can be applied to the computation of excitation energies using time-dependent Hartree–Fock (TD-HF) and time-dependent density-functional theory (TD-DFT). In addition to simplifying the resulting response equations... Read More about Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants.

Revisiting the density scaling of the non-interacting kinetic energy (2014)
Journal Article
Borgoo, A., Teale, A., & Tozer, D. (2014). Revisiting the density scaling of the non-interacting kinetic energy. Physical Chemistry Chemical Physics, 16(28), 14578-14583. https://doi.org/10.1039/c4cp00170b

Scaling relations play an important role in the understanding and development of approximate functionals in density functional theory. Recently, a number of these relationships have been redefined in terms of the Kohn–Sham orbitals [Calderín, Phys. R... Read More about Revisiting the density scaling of the non-interacting kinetic energy.

Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach (2014)
Journal Article
Teale, A., De Proft, F., Geerlings, P., & Tozer, D. (2014). Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach. Physical Chemistry Chemical Physics, 16(28), 14420-14434. https://doi.org/10.1039/c3cp54528h

The essential aspects of zero-temperature grand-canonical ensemble density-functional theory are reviewed in the context of spin-density-functional theory and are used to highlight the assumption of symmetry between electron addition and subtraction... Read More about Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach.