D. Tozer

发表

Semiempirical hybrid functional with improved performance in an extensive chemical assessment.

T. Keal, D. Tozer, 2005, The Journal of chemical physics.

Excitation energies of benzene from Kohn–Sham theory

N. Handy, D. Tozer, 1999 .

Mechanistic Insights into the Cytochrome P450‐Mediated Oxidation and Rearrangement of Littorine in Tropane Alkaloid Biosynthesis

A. Slawin, P. Covello, D. Reed, 2009, Chembiochem : a European journal of chemical biology.

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

David J. Tozer, D. Tozer, 2003 .

Influence of Triplet Instabilities in TDDFT.

D. Tozer, Michael J G Peach, David J Tozer, 2011, Journal of chemical theory and computation.

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

Nicholas C. Handy, David J. Tozer, N. Handy, 1998 .

Assessment of a Coulomb-attenuated exchange-correlation energy functional.

Paweł Sałek, Trygve Helgaker, Thomas W Keal, 2006, Physical chemistry chemical physics : PCCP.

Experimental and theoretical studies of the photophysical properties of 2- and 2,7-functionalized pyrene derivatives.

Andreas Steffen, Andrew Beeby, Andreas Steffen, 2011, Journal of the American Chemical Society.

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

D. Tozer, R. Dickins, D. Parker, 2003 .

Nonlocal density-functional description of exchange and correlation in silicon

S. Clark, D. Tozer, Philip P. Rushton, 2002 .

Learnings from exchange-correlation potentials

W. Green, N. Handy, D. Tozer, 1998 .

Density functional theory studies of 4-π-electron systems

N. Handy, D. Tozer, V. Termath, 1994 .

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

P. Ayers, P. Geerlings, C. Cárdenas, 2011, Physical chemistry chemical physics : PCCP.

The asymptotic exchange potential in Kohn–Sham theory

D. Tozer, 2000 .

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

D. Tozer, Mark J. Allen, 2002 .

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

F. De Proft, D. Tozer, F. de Proft, 2005, The journal of physical chemistry. A.

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

A. Slawin, A. M. Teale, D. Tozer, 2006 .

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

D. Tozer, Austin D Dwyer, 2010, Physical chemistry chemical physics : PCCP.

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

J. Gauss, K. Ruud, T. Helgaker, 2009, The Journal of chemical physics.

Calculation of negative electron affinity and aqueous anion hardness using kohn-Sham HOMO and LUMO energies.

P. Geerlings, D. Tozer, F. de Proft, 2007, Faraday discussions.

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

S. Clark, D. Jochym, T. Keal, 2007, Physical chemistry chemical physics : PCCP.

Exchange representations in Kohn–Sham NMR shielding calculations

A. M. Teale, D. Tozer, 2004 .

Fractional numbers of electrons in Kohn–Sham theory

N. Handy, A. Cohen, D. Tozer, 2003 .

Photoelectron spectroscopy of para-benzoquinone cluster anions.

Golda Mensa-Bonsu, D. Tozer, J. Verlet, 2019, The Journal of chemical physics.

Emphasizing the exchange-correlation potential in functional development

D. Tozer, P. Wilson, Giuseppina Menconi, 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.

D. Tozer, D. Parker, J. I. Bruce, 2001, Chemical communications.

Computation of Reactivity Indices: Integer Discontinuity and Temporary Anions

F. Proft, D. Tozer, 2009 .

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

P. Geerlings, D. Tozer, F. de Proft, 2007, Physical chemistry chemical physics : PCCP.

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

S. Clark, D. Tozer, Philip P. Rushton, 2002 .

An investigation of hydrogen transfer in water clusters

G. Fitzgerald, D. Tozer, Chengteh Lee, 1996 .

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

Trygve Helgaker, T. Helgaker, D. Tozer, 2008, The Journal of chemical physics.

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

P. Geerlings, D. Tozer, A. Borgoo, 2009, Physical chemistry chemical physics : PCCP.

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

D. Tozer, P. Wilson, 2001 .

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

A. M. Teale, D. Tozer, Michael J G Peach, 2010, The journal of physical chemistry. A.

Influence of Coulomb-attenuation on exchange-correlation functional quality.

A. Cohen, D. Tozer, Michael J G Peach, 2006, Physical chemistry chemical physics : PCCP.

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

Nicholas A Besley, N. Besley, D. Tozer, 2009, Physical chemistry chemical physics : PCCP.

Overcoming low orbital overlap and triplet instability problems in TDDFT.

D. Tozer, Michael J G Peach, David J Tozer, 2012, The journal of physical chemistry. A.

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.

A. Dreuw, D. Tozer, J. Plötner, 2010, Journal of chemical theory and computation.

Evaluation of in density functional theory.

N. Handy, A. Cohen, D. Tozer, 2007, The Journal of chemical physics.

A semiempirical generalized gradient approximation exchange-correlation functional.

Thomas W Keal, T. Keal, D. Tozer, 2004, The Journal of chemical physics.

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

Jürgen Gauss, Trygve Helgaker, Andrew M Teale, 2013, The Journal of chemical physics.

Rotational g Tensors Calculated Using Hybrid Exchange-Correlation Functionals with the Optimized Effective Potential Approach.

T. Helgaker, A. M. Teale, D. Tozer, 2006, Journal of chemical theory and computation.

Magnetisabilities in density functional theory

D. Tozer, P. Wilson, 2002 .

Simple DFT Scheme for Estimating Negative Electron Affinities.

D. Tozer, C. Vibert, 2018, Journal of chemical theory and computation.

Negative electron affinities from DFT: influence of asymptotic exchange-correlation potential and effective homogeneity under density scaling.

D. Tozer, A. Borgoo, 2012, The journal of physical chemistry. A.

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

D. Tozer, Mark J. Allen, 2003 .

Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn-Sham Theory.

M. Levy, Daniel J. Sharpe, D. Tozer, 2018, Journal of chemical theory and computation.

Implementation of analytic derivative density functional theory codes on scalar and parallel architectures

N. Handy, R. Amos, D. Tozer, 1995 .

Exchange methods in Kohn-Sham theory.

A. M. Teale, D. Tozer, 2005, Physical chemistry chemical physics : PCCP.

Cheng, Chi Y. and Ryley, Matthew S. and Peach, Michael J.G. and Tozer, David J. and Helgaker, Trygve and Teale, Andrew M. (2015) Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–

D. Tozer, Michael J G Peach, Matthew S. Ryley, 2017 .

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

N. Handy, R. Amos, D. Tozer, 1992 .

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

N. Handy, D. Tozer, K. Somasundram, 1997 .

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

D. Tozer, N. Wright, R. Gerber, 2000 .

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

Luis Serrano-Andrés, Björn O. Roos, Nicholas C. Handy, 1999 .

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

A. Slawin, D. Tozer, D. O'Hagan, 2007 .

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

C. R. Briggs, A. Slawin, J. Howard, 2004, Organic & biomolecular chemistry.

The preferred conformation of N-β-fluoroethylamides. Observation of the fluorine amide gauche effect

J. Howard, D. Tozer, D. O'Hagan, 2000 .

Development and assessment of new exchange-correlation functionals

Fred A. Hamprecht, Nicholas C. Handy, David J. Tozer, 1998 .

Structural and electronic properties of polyacetylene and polyyne from hybrid and Coulomb-attenuated density functionals.

Paweł Sałek, Trygve Helgaker, T. Helgaker, 2007, The journal of physical chemistry. A.

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

A. Brockhinke, S. Schwedler, D. Tozer, 2012, Chemistry.

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

D. Tozer, Giuseppina Menconi, 2003 .

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

D. Tozer, Giuseppina Menconi, 2002 .

TDDFT diagnostic testing and functional assessment for triazene chromophores.

K. Ruud, D. Tozer, Michael J G Peach, 2009, Physical chemistry chemical physics : PCCP.

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

David J. Tozer, Philip J. Wilson, D. Tozer, 2001 .

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

D. Griffiths, D. Tozer, Michael J G Peach, 2012, The Journal of chemical physics.

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

D. Tozer, F. de Proft, 2007, The Journal of chemical physics.

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

Basile F. E. Curchod, B. Curchod, A. Friedrich, 2022, Chemical science.

Influence of confinement on atomic and molecular reactivity indicators in DFT.

P. Geerlings, D. Tozer, A. Borgoo, 2008, Physical chemistry chemical physics : PCCP.

Conceptual DFT and Confinement

P. Geerlings, F. Proft, D. Tozer, 2021, Chemical Reactivity in Confined Systems.

The development of new exchange-correlation functionals

Nicholas C. Handy, David J. Tozer, N. Handy, 1998 .

Exchange‐correlation potentials

Nicholas C. Handy, David J. Tozer, N. Handy, 1996 .

Maps of current density using density-functional methods.

T. Helgaker, A. Soncini, A. M. Teale, 2008, The Journal of chemical physics.

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

P. Geerlings, M. Deleuze, D. Szieberth, 2011, Physical chemistry chemical physics : PCCP.

Analytic Second Derivatives of the Potential Energy Surface

Nicholas C. Handy, David J. Tozer, Roger D. Amos, 1993 .

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

Golda Mensa-Bonsu, D. Tozer, A. Lietard, 2020, The Journal of chemical physics.

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

M. Deleuze, F. Proft, D. Tozer, 2008, The Journal of chemical physics.

On the determination of excitation energies using density functional theory

Nicholas C. Handy, David J. Tozer, N. Handy, 2000 .

Photoelectron spectroscopic study of I-·ICF3: a frontside attack SN2 pre-reaction complex.

Golda Mensa-Bonsu, D. Tozer, J. Verlet, 2019, Physical chemistry chemical physics : PCCP.

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

J. Reimers, D. Tozer, Zheng-Li Cai, 2000 .

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

D. Tozer, Daisy J Dillon, 2022, Journal of chemical theory and computation.

Molecular excited states from the SCAN functional

D. Tozer, Michael J G Peach, 2018 .

System-dependent exchange-correlation functional with exact asymptotic potential and εHOMO ≈ - I.

D. Tozer, J. D. Gledhill, 2015, The Journal of chemical physics.

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

D. Tozer, Michael J G Peach, 2009 .

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

A. M. Teale, D. Tozer, F. de Proft, 2008, The Journal of chemical physics.

Nicholas Handy and density functional theory

D. Tozer, 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, D. Tozer, 2005, The Journal of chemical physics.

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

N. Handy, D. Tozer, 2003 .

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

David J. Tozer, Thomas W. Keal, T. Keal, 2003 .

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

D. Tozer, Mark J. Allen, 2000 .

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

Shubin Liu, D. Tozer, Giuseppina Menconi, 2000 .

Density functional calculations of the hyperpolarisabilities of small molecules

Nicholas C. Handy, David J. Tozer, N. Handy, 1999 .

Development of New Exchange-Correlation Functionals. 2

Nicholas C. Handy, David J. Tozer, N. Handy, 1998 .

EXACT HYDROGENIC DENSITY FUNCTIONALS

D. Tozer, 1997 .

Exchange-correlation functionals from ab initio electron densities

William H. Green, Nicholas C. Handy, David J. Tozer, 1997 .

Helium dimer dispersion forces and correlation potentials in density functional theory.

David J. Tozer, D. Tozer, Mark J. Allen, 2002 .

γ‐Brasses with I and P cells

W. B. Pearson, D. Tozer, R. Brizard, 1977 .

A single-crystal X-ray diffraction study of the ζ bronze structure, Cu20Sn6

W. B. Pearson, D. Tozer, J. K. Brandon, 1975 .

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

R. O. Jones, P. Gori-Giorgi, G. Vignale, 2022, Physical chemistry chemical physics : PCCP.

Modeling the adiabatic connection in H2.

A. M. Teale, D. Tozer, Michael J G Peach, 2007, The Journal of chemical physics.

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

D. Grant, D. Tozer, S. Althorpe, 2003 .

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

Nicholas C. Handy, David J. Tozer, G. Chan, 1997 .

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

A. M. Teale, D. Tozer, Michael J G Peach, 2008, The Journal of chemical physics.

Fractional Electron Loss in Approximate DFT and Hartree-Fock Theory.

T. Helgaker, A. M. Teale, D. Tozer, 2015, Journal of chemical theory and computation.

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

P. Geerlings, A. M. Teale, F. Proft, 2014, Physical chemistry chemical physics : PCCP.

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

D. Tozer, Michael J G Peach, J. D. Gledhill, 2013, Journal of chemical theory and computation.

On the triplet instability in TDDFT

D. Tozer, Michael J G Peach, N. Warner, 2013 .

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

S. Clark, D. Tozer, Philip P. Rushton, 2001 .

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

H. Schaefer, J. Pople, N. Handy, 1993 .

Negative Electron Affinities from DFT: Fluorination of Ethylene

F. Proft, D. Tozer, Michael J G Peach, 2010 .

Range-Separation Parameter in Tuned Exchange-Correlation Functionals: Successive Ionizations and the Fukui Function.

D. Tozer, F. de Proft, J. D. Gledhill, 2016, Journal of chemical theory and computation.

Excitation energies of benzene from Kohn-Sham theory

Nicholas C. Handy, David J. Tozer, N. Handy, 1999, J. Comput. Chem..

Nicholas Charles Handy. 17 June 1941 — 2 October 2012

P. Knowles, D. Clary, D. Tozer, 2015, Biographical Memoirs of Fellows of the Royal Society.

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

Paul A. Wiggins, D. Tozer, J. A. G. Williams, 2009, The Journal of chemical physics.

Deposited in DRO : 24 January 2012 Version of attached le : Published Version Peer-review status of attached le : Peer-reviewed Citation for published item

J. Gauss, K. Ruud, T. Helgaker, 2014 .

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

Trygve Helgaker, David J. Tozer, Thomas W. Keal, 2004 .

Improved NMR chemical shifts in density functional theory

David J. Tozer, Thomas W. Keal, T. Keal, 2003 .

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

D. Tozer, 1996 .

The conformation and internal rotational barrier of benzyl fluoride

D. Tozer, 1999 .

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

D. Tozer, P. Wilson, T. Bradley, 2001 .

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

A. M. Teale, D. Tozer, A. Borgoo, 2012, The Journal of chemical physics.

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

A. M. Teale, D. Tozer, F. de Proft, 2008, The Journal of chemical physics.

Effective homogeneity of the exchange-correlation energy functional

D. Tozer, 1998 .

On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2).

Basile F. E. Curchod, D. Tozer, Jack T. Taylor, 2023, The Journal of chemical physics.

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

D. Tozer, A. Borgoo, James A. Green, 2014, Journal of chemical theory and computation.

Density Scaling of Noninteracting Kinetic Energy Functionals.

D. Tozer, A. Borgoo, 2013, Journal of chemical theory and computation.

Exchange and correlation in density functional theory and quantum chemistry

N. Handy, D. Tozer, Michael J G Peach, 2011 .

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

Paul A. Wiggins, D. Tozer, J. A. G. Williams, 2009, The Journal of chemical physics.

Fractional Electron Loss in Approximate DFT and Hartree-Fock Theory.

T. Helgaker, A. M. Teale, D. Tozer, 2015, Journal of chemical theory and computation.