Publications

2009	2008	2007	2006	2005
2004	2003	2002	2001	2000
1999	1998	1997	pre-1997

2013

On the triplet instability in TDDFT
M. J. G. Peach, N. Warner, and D. J. Tozer, Mol. Phys. DOI:10.1080/00268976.2013.777481 (2013)

Density scaling of noninteracting kinetic energy functionals
A. Borgoo and D. J. Tozer, J. Chem. Theory Comput. 9 2250-2255 (2013)

Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations
A. M. Teale, O. B. Lutnaes, T. Helgaker, D. J. Tozer, and J. Gauss, J. Chem. Phys. 138 024111(1-21) (2013)

2012

Overcoming low orbital overlap and triplet instability problems in TDDFT
M. J. G. Peach and D. J. Tozer, J. Phys. Chem. A 116 9783-9789 (2012)

Negative electron affinities from DFT: Influence of asymptotic exchange-correlation potential and effective homogeneity under denstiy scaling
A. Borgoo and D. J. Tozer, J. Phys. Chem. A 116 5497-5500 (2012)

On the evaluation of the non-interacting kinetic energy in density functional theory
M. J. G. Peach, D. G. J. Griffiths, and D. J. Tozer, J. Chem. Phys. 136 144101(1-7) (2012)

Effective homogeneity of the exchange-correlation and non-interacing kinetic energy functionals under density scaling
A. Borgoo, A. M. Teale, and D. J. Tozer, J. Chem. Phys. 136 034101(1-6) (2012)

Experimental and theoretical studies on D-pi-A systems containing three-coordinate boron moieties as both pi-donor and pi-acceptor
L. Weber, D. Eickhoff, T. B. Marder, M. A. Fox, P. J. Low, A. D. Dwyer, D. J. Tozer, S. Schwedler, A. Brockhinke, H.-G. Stammler, and B. Neuman , Chem. Eur. J. 18 1369-1382 (2012)

2011

Dispersion, static correlation, and delocalisation errors in density functional theory: An electrostatic theorem perspective
A. D. Dwyer and D. J. Tozer, J. Chem. Phys. 135 164110(1-6) (2011)

Influence of triplet instabilities in TDDFT
M. J. G. Peach, M. J. Williamson, and D. J. Tozer, J. Chem. Theory Comput. 7 3578-3585 (2011)

Experimental and theoretical studies of the photophysical properties of 2- and 2,7-functionalized pyrene derivatives
A. G. Crawford, A. D. Dwyer, Z. Liu, A. Steffen, A. Beeby, L.-O. Palsson, D. J. Tozer, and T. B. Marder, J. Am. Chem. Soc. 133, 13349-13362 (2011)

Exchange and correlation in density functional theory and quantum chemistry
M. J. G. Peach, D. J. Tozer, and N. C. Handy, Int. J. Quantum Chem. 111 563-569 (2011)

Should negative electron affinities be used for evaluating the chemical hardness?
C. Cardenas, P. Ayers, F. De Proft, D. J. Tozer, and P. Geerlings, Phys. Chem. Chem. Phys. 13 2285-2293 (2010)

Bonding in negative ions: the role of d orbitals in the heavy analogues of pyridine and furan radical anions
B. Hajgato, F. De Proft, D. Szieberth, D. J. Tozer, M. S. Deleuze, P. Geerlings, L. Nyulaszi, Phys. Chem. Chem. Phys. 13 1663-1668 (2011)

2010

Negative electron affinities from DFT: Fluorination of ethylene
M. J. G. Peach, F. De Proft, D. J. Tozer, J. Phys. Chem. Lett. 1 2826-2831 (2010)

Dependence of excited state potential energy surfaces on the spatial overlap of the Kohn-Sham orbitals and the amount of nonlocal Hartree-Fock exchange in TDDFT
J. Ploetner, D. J. Tozer, and A. Dreuw, J. Chem. Theor. Comput. 6 2315-2324 (2010)

Shielding constants and chemical shifts in DFT: Influence of optimized effective potential and Coulomb-attenuation
M. J. G. Peach, J. A. Kattirtzi, A. M. Teale, and D. J. Tozer, J. Phys. Chem. A. 114 7179-7186 (2010)

Effect of chemical change on TDDFT accuracy: orbital overlap perspective of the hydrogenation of retinal
A. D. Dwyer and D. J. Tozer, Phys. Chem. Chem. Phys. 12 2816-2818 (2010)

2009

Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations
O. B. Lutnaes, A. M. Teale, T. Helgaker, D. J. Tozer, K. Ruud, and J. Gauss, J. Chem. Phys. 131 144104(1-16) (2009)

Time-dependent density funtional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals
N. A. Besley, M. J. G. Peach, and D. J. Tozer, Phys. Chem. Chem. Phys. 11 10350-10358 (2009)

Mechanistic insights into the Cytochrome P450-mediated oxidation and rearrangement of littorine in tropane alkaloid biosynthesis
P. Nasomjai, D. W. Reed, D. J. Tozer, M. J. G. Peach, A. M. Z. Slawin, P. S. Covello, and D. O'Hagan, ChemBioChem 10 2382-2393 (2009)

Excited state surfaces in density functional theory: A new twist on an old problem
P. Wiggins, J. A. G. Williams, and D. J. Tozer, J. Chem. Phys. 131 091101(1-4) (2009)

Illustration of a TDDFT spatial overlap diagnostic by basis function exponent scaling
M. J. G. Peach and D. J. Tozer, J. Mol. Struct.: THEOCHEM 914 110-114 (2009)

TDDFT diagnostic testing and functional assessment for triazene chromophores
M. J. G. Peach, C. R. Le Sueur, K. Ruud, M. Guillaume, and D. J. Tozer, Phys. Chem. Chem. Phys. 11 4465-4470 (2009)

Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potential
A. Borgoo, D. J. Tozer, P. Geerlings, and F. De Proft, Phys. Chem. Chem. Phys. 11 2862-2868 (2009)

Computation of reactivity indices: integer discontinuity and temporary anions
F. De Proft and D. J. Tozer, Chemical Reactivity Theory: A Density Functional View, ed. P. K. Chattaraj, CRC Press, p539-561 (2009)

2008

A benchmark theoretical study of the electron affinities of benzene and linear acenes
B. Hajgato, M. S. Deleuze, D. J. Tozer, F. De Proft, J. Chem. Phys. 129 084308(1-15) (2008)

Maps of current density using density functional methods
A. Soncini, A. M. Teale, T. Helgaker, F. De Proft, and D. J. Tozer, J. Chem. Phys. 129 074101(1-15) (2008)

Adiabatic connection forms in density functional theory: H2 and the He isoelectronic series
M. J. G. Peach et al. J. Chem. Phys. 129 064105(1-7) (2008)

Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity
A. M. Teale, F. De Proft, and D. J. Tozer, J. Chem. Phys. 129 044110(1-12) (2008)

Excitation energies in density functional theory: An evaluation and a diagnostic test
M. J. G. Peach, P. Benfield, T. Helgaker, and D. J. Tozer, J. Chem. Phys. 128 044118(1-8) (2008)

Influence of confinement on atomic and molecular reactivity indicators in DFT
A. Borgoo, D. J. Tozer, P. Geerlings, and F. De Proft, Phys. Chem. Chem. Phys. 10 1406-1410 (2008)

2007

Structural and electronic properties of polyacetylene and polyyne from hybrid and coulomb-attenuated density functionals
M. J. G. Peach, E. I. Tellgren, P. Sałek, T. Helgaker, and D. J. Tozer, J. Phys. Chem. A. 111 11930-11935 (2007)

On the position of the potential wall in DFT temporary anion calculations
N. Sablon, F. De Proft, P. Geerlings, and D. J. Tozer, Phys. Chem. Chem. Phys. 9 5880-5884 (2007)

An electrostatic gauche effect in β-fluoro and β-hydroxy-N-ethylpyridinium cations
N. E. J. Gooseman, D. O'Hagan, M. J. G. Peach, A. M. Z. Slawin, D. J. Tozer, and R. J. Young, Angew. Chem. Int. Ed. 46 5904-5908 (2007)

Modeling temporary anions in density functional theory: Calculation of the Fukui function
D. J. Tozer and F. De Proft, J. Chem. Phys. 127 034108(1-7) (2007)

Modeling the adiabatic connection in H₂
M. J. G. Peach, A. M. Teale, and D. J. Tozer, J. Chem. Phys. 126 244104(1-9) (2007)

Evaluation of S² in density functional theory
A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 126 214104(1-4) (2007)

Combining insights from solid-state NMR and first principles calculation: applications to the ¹⁹F NMR of octafluoronaphthalene
A. J. Robbins, W. T. K. Ng, D. Jochym, T. W. Keal, S. J. Clark, D. J. Tozer, and P. Hodgkinson, Phys. Chem. Chem. Phys. 9 2389-2396 (2007)

Transition metal NMR chemical shifts from optimized effective potentials
A. M. Teale, A. J. Cohen, and D. J. Tozer, J. Chem. Phys. 126 074101(1-7) (2007)

Calculation of negative electron affinity and aqueous anion hardness using Kohn–Sham HOMO and LUMO energies
F. De Proft, N. Sablon, D. J. Tozer, and P. Geerlings, Faraday Discuss. 135 151-159 (2007)

2006

The Intramolecular β-fluorine ... ammonium interaction in 4- and 8-membered rings
N. E. J. Gooseman, D. O’Hagan, A. M. Z. Slawin, A. M. Teale, D. J. Tozer, and R. Young, Chem. Comm. 30 3190-3192 (2006)

Influence of Coulomb-attenuation on Exchange–Correlation functional quality
M. J. G. Peach, A. J. Cohen and D. J. Tozer, Phys. Chem. Chem. Phys. 8 4543-4549 (2006)

Choice of exchange–correlation functional for computing NMR indirect spin–spin coupling constants
T. W. Keal, T. Helgaker, P. Sałek and D. J. Tozer, Chem. Phys. Lett. 425 163-166 (2006)

Rotational g tensors calculated using hybrid exchange–correlation functionals with the optimized effective potential approach
O. B. Lutnæs, A. M. Teale, T. Helgaker and D. J. Tozer, J. Chem. Theo. Comp. 2 827-834 (2006)

Assessment of a Coulomb-attenuated exchange–correlation energy functional
M. J. G. Peach, T. Helgaker, P. Sałek, T. W. Keal, O. B. Lutnæs, D. J. Tozer and N. C. Handy, Phys. Chem. Chem. Phys. 8 558-562 (2006)

Optimised effective potentials in magnetic response calculations
D. J. Tozer, A. M. Teale, A. J. Cohen, O. B. Lutnæs, and T. Helgaker, Oberwolfach Report 47/2006, 56-57 (2006)

2005

Semi-empirical hybrid functional with improved performance in an extensive chemical assessment
T. W. Keal and D. J. Tozer, J. Chem. Phys. 123 121103(1-4) (2005)

Computation of the hardness and the problem of negative electron affinities in density functional theory
D. J. Tozer and F. De Proft, J. Phys. Chem. A. 109 8923-8929 (2005)

Exchange methods in Kohn–Sham theory
A. M. Teale and D. J. Tozer, Phys. Chem. Chem. Phys. 7 2991-2998 (2005)

Enhancement factors in semi-empirical exchange–correlation functionals
G. Menconi and D. J Tozer, Mol. Phys. 103 2397-2405 (2005)

Selenium chemistry with DFT: molecular structures and ⁷⁷Se NMR shielding constants
T. W. Keal and D. J. Tozer, Mol. Phys. 103 1007-1011 (2005)

Nicholas Handy and Density Functional Theory
D. J. Tozer, Mol. Phys. 103 145-148 (2005)

Ground and excited-state diatomic bond lengths, vibrational levels, and potential energy curves from conventional and localized Hartree-Fock-based density functional theory
A. M. Teale and D. J. Tozer, J. Chem. Phys. 122 034101(1-10) (2005)

Exchange methods in Kohn–Sham theory
A. M. Teale and D. J. Tozer, Lecture Series on Computer and Computational Sciences, 4, 1258-1259 (2005), Brill Academic Publishers.

2004

A semi-empirical generalised gradient approximation exchange–correlation functional
T. W. Keal and D. J. Tozer, J. Chem. Phys. 121 5654-5660 (2004)

GIAO shielding constants and indirect spin–spin coupling constants: performance of density functional methods
T. W. Keal, D. J. Tozer, and T. Helgaker, Chem. Phys. Lett. 391 374-379 (2004)

Comment on 'Spin unrestricted character of Kohn–Sham orbitals for open-shell systems, J. A. Pople, P. M. W. Gill, and N. C. Handy',
D. J. Tozer, Molecular quantum mechanics, selected papers of N. C. Handy, edited by D. C. Clary, S. M. Colwell, and H. F. Schaefer, III. (Taylor and Francis, 2004)

The observation of a large gauche preference when 2-fluoroethylamine and 2-fluoroethanol become protonated
C. R. S. Briggs, M. J. Allen, D. O'Hagan, D. J. Tozer, A. M. Z. Slawin, A. E. Goeta, and J. A. K. Howard, Org. Biomol. Chem. 2 732-740 (2004)

Exchange representations in Kohn–Sham NMR shielding calculations
A. M. Teale and D. J. Tozer, Chem. Phys. Lett. 383 109-114 (2004)

2003

Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory
D. J. Tozer, J. Chem. Phys. 119 12697-12699 (2003)

Fractional numbers of electrons in Kohn–Sham theory
D. J. Tozer, N. C. Handy, and A. J. Cohen, Chem. Phys. Lett. 382 203-210 (2003)

Improved NMR chemical shifts in density functional theory
M. J. Allen, T. W. Keal, and D. J. Tozer, Chem. Phys. Lett. 380 70-77 (2003)

The importance of the asymptotic exchange–correlation potential in density functional theory
D. J. Tozer and N. C. Handy, Mol. Phys. 101 2669-2675 (2003)

The exchange–correlation potential in Kohn–Sham nuclear magnetic resonance shielding calculations
T. W. Keal and D. J. Tozer, J. Chem. Phys. 119 3015-3024 (2003)

Structures and harmonic frequencies of sulfur-containing molecules: Assessment of the 1/4 exchange–correlation functional
G. Menconi and D. J. Tozer, Phys. Chem. Chem. Phys. 5 2938-2941 (2003)

H + H₂ quantum dynamics using potential energy surfaces from density functional theory
D. M. Grant, P. J. Wilson, D. J. Tozer, and S. C. Althorpe, Chem. Phys. Lett. 375 162-166 (2003)

Correlation of optical and NMR spectral information with coordination variation for axially symmetric macrocyclic Eu(III) and Yb(III) complexes: axial donor polarisability determines ligand field and cation donor preference
R. S. Dickins, D. Parker, J. I. Bruce, and D. J. Tozer, Dalton Trans. 1264-1271 (2003)

Polarisabilities and excitation energies from the Multiplicative Kohn–Sham (MKS) Approach
M. J. Allen and D. J. Tozer, Mol. Phys. 101 421-425 (2003)

2002

Helium dimer dispersion forces and correlation potentials in density functional theory
M. J. Allen and D. J. Tozer, J. Chem. Phys. 117 11113-11120 (2002)

Diatomic bond lengths and vibrational frequencies: Assessment of recently developed exchange–correlation functionals
G. Menconi and D. J. Tozer, Chem. Phys. Lett. 360 38-46 (2002)

Varying the fraction of orbital exchange in density functional theory: Influence on nuclear magnetic resonance shielding constants
P. J. Wilson and D. J. Tozer, J. Chem. Phys. 116 10139-10147 (2002)

Non-local density functional description of exchange and correlation in bulk silicon
P. P. Rushton, D. J. Tozer, and S. J. Clark, Phys. Rev. B. 65 235203 (2002)

Description of exchange and correlation in the strongly inhomogeneous electron gas using a nonlocal density functional
P. P. Rushton, D. J. Tozer, and S. J. Clark, Phys. Rev. B. 65 193106 (2002)

Eigenvalues, integer discontinuities and NMR shielding constants in Kohn–Sham theory
M. J. Allen and D. J. Tozer, Mol. Phys. 100 433-439 (2002)

A Kohn–Sham study of the oxirene-ketene potential energy surface
P. J. Wilson and D. J. Tozer, Chem. Phys. Lett. 352 540-544 (2002)

Magnetisabilities in density functional theory
P. J. Wilson and D. J. Tozer, J. Mol. Struct. 602-603 191-197 (2002)

2001

Hybrid exchange–correlation functional determined from thermochemical data and ab initio potentials
P. J. Wilson, T. J. Bradley, and D. J. Tozer, J. Chem. Phys. 115 9233-9242 (2001)

Experimental assessment of lanthanide ion donor preference: Spectroscopic and theoretical dissection of static charge and dynamic polarisation contributions to axial ligation in a C₄-symmetric chiral Europium complex
J. I. Bruce, D. Parker, and D. J. Tozer, Chem. Comm. 2250-2251 (2001)

NMR shielding constants from ab initio and Kohn–Sham electron densities
P. J. Wilson and D. J. Tozer, Chem. Phys. Lett. 337 341-348 (2001)

Density-functional calculations of semiconductor properties using a semi-empirical exchange–correlation functional
P. P. Rushton, S. J. Clark, and D. J. Tozer, Phys. Rev. B. 63 115206 (2001)

Emphasising the exchange–correlation potential in functional development
G. Menconi, P. J. Wilson, and D. J. Tozer, J. Chem. Phys. 114 3958-3967 (2001)

2000

Time-dependent density functional determination of arbitrary singlet and triplet excited-state potential energy surfaces: Application to the water molecule
Z.-L. Cai, D. J. Tozer, and J. R. Reimers, J. Chem. Phys. 113 7084-7096 (2000)

Kohn–Sham calculations using hybrid exchange–correlation functionals with asymptotically corrected potentials
M. J. Allen and D. J. Tozer, J. Chem. Phys. 113 5185-5192 (2000)

Atomic and molecular exchange–correlation charges in Kohn–Sham theory
G. Menconi, D. J. Tozer, and S. Liu, Phys. Chem. Chem. Phys. 2 3739-3742 (2000)

Direct calculation of anharmonic vibrational states of polyatomic molecules using density functional theory: Spectroscopic tests of recently developed functionals
N. J. Wright, R. B. Gerber, and D. J Tozer, Chem. Phys. Lett. 324 206-212 (2000)

On the determination of excitation energies using density functional theory
D. J. Tozer and N. C. Handy, Phys. Chem. Chem. Phys. 2 2117-2121 (2000)

The preferred conformation of N-β-fluoroethyl amides. Observation of the fluorine amide gauche effect
D. O’Hagan, C. Bilton, J. A. K. Howard, L. Knight, and D. J. Tozer, J. Chem. Soc., Perkin Trans. 2, 605-607 (2000)

The asymptotic exchange potential in Kohn–Sham theory
D. J. Tozer, J. Chem. Phys. 112 3507-3515 (2000)

1999

Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?
D. J. Tozer, R. D. Amos, N. C. Handy, B. O. Roos, and L. Serrano-Andres, Mol. Phys. 97 859-868 (1999)

The conformation and internal rotational barrier of benzyl fluoride
D. J. Tozer, Chem. Phys. Lett. 308 160-164 (1999)

Density functional calculations of the hyperpolarisabilities of small molecules
A. J. Cohen, N. C. Handy, and D. J. Tozer, Chem. Phys. Lett. 303 391-398 (1999)

Excitation energies of benzene from Kohn–Sham theory
N. C. Handy and D. J. Tozer, J. Comput. Chem. 20 106-113 (1999)

1998

Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarisabilities
D. J. Tozer and N. C. Handy, J. Chem. Phys. 109 10180-10189 (1998)

Effective homogeneity of the exchange–correlation energy functional
D. J. Tozer, Phys. Rev. A. 58 3524-3527 (1998)

Development and assessment of new exchange–correlation functionals
F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109 6264-6271 (1998)

Learnings from exchange–correlation potentials
W. H. Green, D. J. Tozer and N. C. Handy, Chem. Phys. Lett. 290 465-472 (1998)

The development of new exchange–correlation functionals: 3
N. C. Handy and D. J. Tozer, Mol. Phys. 94 707-715 (1998)

Development of new exchange–correlation functionals 2
D. J. Tozer and N. C. Handy, J. Phys. Chem. A. 102 3162-3168 (1998)

The development of new exchange–correlation functionals
D. J. Tozer and N. C. Handy, J. Chem. Phys. 108 2545-2555 (1998)

1997

Exact hydrogenic density functionals
D. J. Tozer, Phys. Rev. A. 56 2726-2730 (1997)

Correlation potentials and functionals in Hartree-Fock-Kohn–Sham theory
G. K.-L. Chan, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 107 1536-1543 (1997)

Exchange–correlation functionals from ab initio electron densities
D. J. Tozer, N. C. Handy, and W. H. Green, Chem. Phys. Lett. 273 183-194 (1997)

Constrained minimisations for the calculation of Kohn–Sham and natural orbitals
D. J. Tozer, N. C. Handy, and P. Palmieri, Mol. Phys. 91 567-571 (1997)

On the accuracy of molecular exchange–correlation potentials computed from electron densities
D. J. Tozer, K. Somasundram, and N. C. Handy, Chem. Phys. Lett. 265 614-620 (1997)

The alkali metal trifluorides M⁺F₃^-: how well can theory predict experiment?
D. J. Tozer and C. P. Sosa, Mol. Phys. 90 515-524 (1997)

On the calculation of energies and optimised geometries from exchange–correlation potentials
D. J. Tozer and N. C. Handy, In ‘Recent advances in density functional methods, Part 2’, edited by D. P. Chong (World Scientific, Singapore, 1997)

1996

Exchange–correlation potentials
D. J. Tozer, V. E. Ingamells, and N. C. Handy, J. Chem. Phys. 105 9200-9213 (1996)

An investigation of hydrogen transfer in water clusters
D. J. Tozer, C. Lee, and G. Fitzgerald, J. Chem. Phys. 104 5555-5557 (1996)

A Kohn–Sham study of CH₄, C₆H₆, and O₃ using functionals incorporating exact exchange
D. J. Tozer, J. Chem. Phys. 104 4166-4172 (1996)

1995

Implementation of analytic derivative density functional theory codes on scalar and parallel architectures
D. J. Tozer, M. E. Mura, R. D. Amos, and N. C. Handy, E.C.C.C.1 Computational Chemistry F.E.C.S. Conference 1994. AIP Conference Proceedings 330 3-24 (1995)

1994

Density functional theory studies of 4π electron systems
V. Termath, D. J. Tozer, and N. C. Handy, Chem. Phys. Lett. 228 239-245 (1994)

1993

Analytic second derivatives of the potential energy surface
N. C. Handy, D. J. Tozer, G. J. Laming, C. W. Murray, and R. D. Amos, Isr. J. Chem. 33 331-344 (1993)

Theory and applications of spin-restricted open-shell Møller–Plesset theory
D. J. Tozer, N. C. Handy, R. D. Amos, J. A. Pople, R. H. Nobes, Y. Xie, and H. F. Schaefer, Mol. Phys. 79 777-793 (1993)

1992

Gradient theory applied to restricted (open-shell) Møller-Plesset theory
D. J. Tozer, J. S. Andrews, R. D. Amos, and N. C. Handy, Chem. Phys. Lett. 199 229-236 (1992)