List of works - David J. Tozer

A Kohn–Sham study of CH4, C6H6, and O3 using functionals incorporating exact exchange

article published in 1996

A Kohn–Sham study of the oxirene–ketene potential energy surface

A benchmark theoretical study of the electron affinities of benzene and linear acenes.

scientific article

A semiempirical generalized gradient approximation exchange-correlation functional

scientific article published on 01 September 2004

Adiabatic connection forms in density functional theory: H2 and the He isoelectronic series

scientific article

An ElectrostaticGauche Effect in β-Fluoro- and β-Hydroxy-N-ethylpyridinium Cations

scientific article published on 01 January 2007

An investigation of hydrogen transfer in water clusters

Approximating the shifted Hartree-exchange-correlation potential in direct energy Kohn-Sham theory

scientific article published on 3 January 2018

Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals

scientific article published on 9 September 2013

Assessment of a Coulomb-attenuated exchange-correlation energy functional

scientific article published on 15 November 2005

Atomic and molecular exchange-correlation charges in Kohn–Sham theory

Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach

scientific article published in July 2014

Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations

scientific article

Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations

scientific article published on 01 October 2009

Bonding in negative ions: the role of d orbitals in the heavy analogues of pyridine and furan radical anions

scientific article published on 22 November 2010

Calculation of negative electron affinity and aqueous anion hardness using Kohn–Sham HOMO and LUMO energies

scientific article published on 01 January 2007

Choice of exchange-correlation functional for computing NMR indirect spin–spin coupling constants

Combining insights from solid-state NMR and first principles calculation: applications to the 19F NMR of octafluoronaphthalene

article

Computation of the hardness and the problem of negative electron affinities in density functional theory

scientific article published in October 2005

Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potential.

scientific article published on 12 March 2009

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

Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory

Density Scaling of Noninteracting Kinetic Energy Functionals

scientific article published on 4 April 2013

Density functional calculations of the hyperpolarisabilities of small molecules

Density functional theory and its applications

scientific article published on 01 July 2014

Density functional theory studies of 4-π-electron systems

Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional

scholarly article in Physical Review B, vol. 63 no. 11, March 2001

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 Time-Dependent Density Functional Theory

scientific article published on 01 August 2010

Description of exchange and correlation in the strongly inhomogeneous electron gas using a nonlocal density functional

scholarly article in Physical Review B, vol. 65 no. 19, May 2002

Development and assessment of new exchange-correlation functionals

article

Development of New Exchange-Correlation Functionals. 2

article

Diatomic bond lengths and vibrational frequencies: assessment of recently developed exchange-correlation functionals

article

Direct calculation of anharmonic vibrational states of polyatomic molecules using density functional theory: spectroscopic tests of recently developed functionals

article

Dispersion, static correlation, and delocalisation errors in density functional theory: an electrostatic theorem perspective

scientific article published in October 2011

Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?

Effect of chemical change on TDDFT accuracy: orbital overlap perspective of the hydrogenation of retinal

scientific article published on 18 February 2010

Effective homogeneity of the exchange-correlation energy functional

Effective homogeneity of the exchange–correlation and non-interacting kinetic energy functionals under density scaling ⬇️

scientific article published on January 21, 2012

Eigenvalues, integer discontinuities and NMR shielding constants in Kohn—Sham theory

article published in 2002

Emphasizing the exchange-correlation potential in functional development

article

Evaluation of <S2> in density functional theory

scientific article

Exact hydrogenic density functionals

Exchange and correlation in density functional theory and quantum chemistry

scholarly article by Michael J. G. Peach et al published 15 December 2010 in International Journal of Quantum Chemistry

Exchange methods in Kohn-Sham theory

scientific article published on 19 July 2005

Exchange representations in Kohn–Sham NMR shielding calculations

article published in 2004

Exchange-correlation functionals from ab initio electron densities

Exchange‐correlation potentials

Excitation energies in density functional theory: An evaluation and a diagnostic test

scientific article published on 01 January 2008

Excited state surfaces in density functional theory: a new twist on an old problem

scientific article published in September 2009

Experimental and Theoretical Studies of the Photophysical Properties of 2- and 2,7-Functionalized Pyrene Derivatives

scientific article published on 05 August 2011

Experimental and theoretical studies on organic D-π-A systems containing three-coordinate boron moieties as both π-donor and π-acceptor

scientific article published on 30 December 2011

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

scientific article published on 01 November 2001

Fractional Electron Loss in Approximate DFT and Hartree–Fock Theory

scientific article published on 08 October 2015

Fractional numbers of electrons in Kohn–Sham theory

GIAO shielding constants and indirect spin–spin coupling constants: performance of density functional methods

article published in 2004

Gradient theory applied to restricted (open-shell) Møller—Plesset theory

Ground- and excited-state diatomic bond lengths, vibrational levels, and potential-energy curves from conventional and localized Hartree–Fock-based density-functional theory

article

H+H2 quantum dynamics using potential energy surfaces from density functional theory

article

Helium dimer dispersion forces and correlation potentials in density functional theory

Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials

article by Philip J. Wilson et al published 22 November 2001 in Journal of Chemical Physics

Illustration of a TDDFT spatial overlap diagnostic by basis function exponent scaling

Improved NMR chemical shifts in density functional theory

Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities

article published in 1998

Incorporation of the Fermi–Amaldi Term into Direct Energy Kohn–Sham Calculations

scientific article published on 03 January 2022

Influence of Coulomb-attenuation on exchange–correlation functional quality

scientific article published on 16 August 2006

Influence of Triplet Instabilities in TDDFT

scientific article published on 19 October 2011

Influence of confinement on atomic and molecular reactivity indicators in DFT

scientific article published on 24 January 2008

Kohn–Sham calculations using hybrid exchange-correlation functionals with asymptotically corrected potentials

Learnings from exchange-correlation potentials

Low energy electron impact resonances of anthracene probed by 2D photoelectron imaging of its radical anion

scientific article published on 01 May 2020

Magnetisabilities in density functional theory

article published in 2002

Maps of current density using density-functional methods.

scientific article published in August 2008

Mechanistic insights into the cytochrome P450-mediated oxidation and rearrangement of littorine in tropane alkaloid biosynthesis

scientific article published in September 2009

Modeling temporary anions in density functional theory: Calculation of the Fukui function

scientific article published on 01 July 2007

Modeling the adiabatic connection in H2

scientific article published on 01 June 2007

Molecular Binding in Post-Kohn-Sham Orbital-Free DFT.

scientific article published on 14 November 2014

Molecular excited states from the SCAN functional

NMR shielding constants from ab initio and Kohn–Sham electron densities

Negative Electron Affinities from DFT: Fluorination of Ethylene

Negative Electron Affinities from DFT: Influence of Asymptotic Exchange-Correlation Potential and Effective Homogeneity under Density Scaling ⬇️

scientific article published on May 23, 2012

New density-functional approximations and beyond: general discussion

scientific article published on 24 November 2020

Nonlocal density-functional description of exchange and correlation in silicon

scholarly article in Physical Review B, vol. 65 no. 23, May 2002

On the accuracy of molecular exchange-correlation potentials computed from electron densities

On the determination of excitation energies using density functional theory

On the evaluation of the non-interacting kinetic energy in density functional theory

scientific article published in April 2012

On the position of the potential wall in DFT temporary anion calculations

scientific article published on 24 September 2007

On the triplet instability in TDDFT

Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity

scientific article published on 01 July 2008

Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT ⬇️

scientific article published on September 25, 2012

Photoelectron spectroscopy of para-benzoquinone cluster anions

scientific article published on 01 November 2019

Polarizabilities and excitation energies from the multiplicative Kohn-Sham (MKS) approach

Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory

Revisiting the density scaling of the non-interacting kinetic energy

scientific article published on 01 July 2014

RotationalgTensors Calculated Using Hybrid Exchange-Correlation Functionals with the Optimized Effective Potential Approach

scientific article published on 01 May 2006

Semiempirical hybrid functional with improved performance in an extensive chemical assessment

scientific article published on 01 September 2005

Shielding constants and chemical shifts in DFT: influence of optimized effective potential and Coulomb-attenuation

scientific article published in July 2010

Should negative electron affinities be used for evaluating the chemical hardness?

scientific article published on 26 November 2010

Simple DFT Scheme for Estimating Negative Electron Affinities

article

Structural and Electronic Properties of Polyacetylene and Polyyne from Hybrid and Coulomb-Attenuated Density Functionals

scientific article published on 27 October 2007

Structures and harmonic frequencies of sulfur-containing molecules: Assessment of the 1/4 exchange-correlation functional

TDDFT diagnostic testing and functional assessment for triazene chromophores.

scientific article published on 3 March 2009

The asymptotic exchange potential in Kohn–Sham theory

The conformation and internal rotational barrier of benzyl fluoride

The development of new exchange-correlation functionals

article

The development of new exchange-correlation functionals: 3

article

The exchange-correlation potential in Kohn–Sham nuclear magnetic resonance shielding calculations

The importance of the asymptotic exchange-correlation potential in density functional theory

The intramolecular β-fluorine⋯ammonium interaction in 4- and 8-membered rings

scientific article published on 21 June 2006

The observation of a large gauche preference when 2-fluoroethylamine and 2-fluoroethanol become protonated.

scientific article published on 2 February 2004

Theory and applications of spin-restricted open-shell Møller-Plesset theory

Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-<i>o</i>-carborane

scientific article published in 2022

Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals

scientific article

Time-dependent density-functional determination of arbitrary singlet and triplet excited-state potential energy surfaces: Application to the water molecule

Transition metal NMR chemical shifts from optimized effective potentials

scientific article published on 01 February 2007

List of works by David J. Tozer

A Kohn–Sham study of CH4, C6H6, and O3 using functionals incorporating exact exchange

A Kohn–Sham study of the oxirene–ketene potential energy surface

A benchmark theoretical study of the electron affinities of benzene and linear acenes.

A semiempirical generalized gradient approximation exchange-correlation functional

Adiabatic connection forms in density functional theory: H2 and the He isoelectronic series

An ElectrostaticGauche Effect in β-Fluoro- and β-Hydroxy-N-ethylpyridinium Cations

An investigation of hydrogen transfer in water clusters

Approximating the shifted Hartree-exchange-correlation potential in direct energy Kohn-Sham theory

Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals

Assessment of a Coulomb-attenuated exchange-correlation energy functional

Atomic and molecular exchange-correlation charges in Kohn–Sham theory

Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach

Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations

Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations

Bonding in negative ions: the role of d orbitals in the heavy analogues of pyridine and furan radical anions

Calculation of negative electron affinity and aqueous anion hardness using Kohn–Sham HOMO and LUMO energies

Choice of exchange-correlation functional for computing NMR indirect spin–spin coupling constants

Combining insights from solid-state NMR and first principles calculation: applications to the 19F NMR of octafluoronaphthalene

Computation of the hardness and the problem of negative electron affinities in density functional theory

Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potential.

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

Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory

Density Scaling of Noninteracting Kinetic Energy Functionals

Density functional calculations of the hyperpolarisabilities of small molecules

Density functional theory and its applications

Density functional theory studies of 4-π-electron systems

Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional

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 Time-Dependent Density Functional Theory

Description of exchange and correlation in the strongly inhomogeneous electron gas using a nonlocal density functional

Development and assessment of new exchange-correlation functionals

Development of New Exchange-Correlation Functionals. 2

Diatomic bond lengths and vibrational frequencies: assessment of recently developed exchange-correlation functionals

Direct calculation of anharmonic vibrational states of polyatomic molecules using density functional theory: spectroscopic tests of recently developed functionals

Dispersion, static correlation, and delocalisation errors in density functional theory: an electrostatic theorem perspective

Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?

Effect of chemical change on TDDFT accuracy: orbital overlap perspective of the hydrogenation of retinal

Effective homogeneity of the exchange-correlation energy functional

Effective homogeneity of the exchange–correlation and non-interacting kinetic energy functionals under density scaling ⬇️

Eigenvalues, integer discontinuities and NMR shielding constants in Kohn—Sham theory

Emphasizing the exchange-correlation potential in functional development

Evaluation of <S2> in density functional theory

Exact hydrogenic density functionals

Exchange and correlation in density functional theory and quantum chemistry

Exchange methods in Kohn-Sham theory

Exchange representations in Kohn–Sham NMR shielding calculations

Exchange-correlation functionals from ab initio electron densities

Exchange‐correlation potentials

Excitation energies in density functional theory: An evaluation and a diagnostic test

Excited state surfaces in density functional theory: a new twist on an old problem

Experimental and Theoretical Studies of the Photophysical Properties of 2- and 2,7-Functionalized Pyrene Derivatives

Experimental and theoretical studies on organic D-π-A systems containing three-coordinate boron moieties as both π-donor and π-acceptor

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

Fractional Electron Loss in Approximate DFT and Hartree–Fock Theory

Fractional numbers of electrons in Kohn–Sham theory

GIAO shielding constants and indirect spin–spin coupling constants: performance of density functional methods

Gradient theory applied to restricted (open-shell) Møller—Plesset theory

Ground- and excited-state diatomic bond lengths, vibrational levels, and potential-energy curves from conventional and localized Hartree–Fock-based density-functional theory

H+H2 quantum dynamics using potential energy surfaces from density functional theory

Helium dimer dispersion forces and correlation potentials in density functional theory

Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials

Illustration of a TDDFT spatial overlap diagnostic by basis function exponent scaling

Improved NMR chemical shifts in density functional theory

Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities

Incorporation of the Fermi–Amaldi Term into Direct Energy Kohn–Sham Calculations

Influence of Coulomb-attenuation on exchange–correlation functional quality

Influence of Triplet Instabilities in TDDFT

Influence of confinement on atomic and molecular reactivity indicators in DFT

Kohn–Sham calculations using hybrid exchange-correlation functionals with asymptotically corrected potentials

Learnings from exchange-correlation potentials

Low energy electron impact resonances of anthracene probed by 2D photoelectron imaging of its radical anion

Magnetisabilities in density functional theory

Maps of current density using density-functional methods.

Mechanistic insights into the cytochrome P450-mediated oxidation and rearrangement of littorine in tropane alkaloid biosynthesis

Modeling temporary anions in density functional theory: Calculation of the Fukui function

Modeling the adiabatic connection in H2

Molecular Binding in Post-Kohn-Sham Orbital-Free DFT.

Molecular excited states from the SCAN functional

NMR shielding constants from ab initio and Kohn–Sham electron densities

Negative Electron Affinities from DFT: Fluorination of Ethylene