Publications by authors named "David J Tozer"

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C
Classical Reaction Barriers in DFT: An Adiabatic-Connection Perspective.
Andrew M Wibowo-Teale, Bang C Huynh, Trygve Helgaker, David J Tozer

J Chem Theory Comput· January 2025

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On the Topological Phase around Conical Intersections with Tamm-Dancoff Linear-Response Time-Dependent Density Functional Theory.
Jack T Taylor, David J Tozer, Basile F E Curchod

J Phys Chem A· July 2024

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On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2).
Jack T Taylor, David J Tozer, Basile F E Curchod

J Chem Phys· December 2023

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Effective homogeneity of Fermi-Amaldi-containing exchange-correlation functionals.
David J Tozer

J Chem Phys· December 2023

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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Andrew M Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, David J Tozer

Phys Chem Chem Phys· December 2022

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Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2'-yl)--carborane.
Lei Ji, Stefan Riese, Alexander Schmiedel, Marco Holzapfel, Maximillian Fest, David J Tozer

Chem Sci· May 2022

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Incorporation of the Fermi-Amaldi Term into Direct Energy Kohn-Sham Calculations.
Daisy J Dillon, David J Tozer

J Chem Theory Comput· February 2022

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Low energy electron impact resonances of anthracene probed by 2D photoelectron imaging of its radical anion.
Golda Mensa-Bonsu, Aude Lietard, David J Tozer, Jan R R Verlet

J Chem Phys· May 2020

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Photoelectron spectroscopy of para-benzoquinone cluster anions.
Golda Mensa-Bonsu, Mark R Wilson, David J Tozer, Jan R R Verlet

J Chem Phys· November 2019

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Photoelectron spectroscopic study of I·ICF: a frontside attack S2 pre-reaction complex.
Golda Mensa-Bonsu, David J Tozer, Jan R R Verlet

Phys Chem Chem Phys· July 2019

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Simple DFT Scheme for Estimating Negative Electron Affinities.
Christopher P Vibert, David J Tozer

J Chem Theory Comput· January 2019

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Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn-Sham Theory.
Daniel J Sharpe, Mel Levy, David J Tozer

J Chem Theory Comput· February 2018

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Range-Separation Parameter in Tuned Exchange-Correlation Functionals: Successive Ionizations and the Fukui Function.
Jonathan D Gledhill, Frank De Proft, David J Tozer

J Chem Theory Comput· October 2016

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Fractional Electron Loss in Approximate DFT and Hartree-Fock Theory.
Michael J G Peach, Andrew M Teale, Trygve Helgaker, David J Tozer

J Chem Theory Comput· November 2015

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System-dependent exchange-correlation functional with exact asymptotic potential and εHOMO ≈ - I.
Jonathan D Gledhill, David J Tozer

J Chem Phys· July 2015

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Molecular Binding in Post-Kohn-Sham Orbital-Free DFT.
Alex Borgoo, James A Green, David J Tozer

J Chem Theory Comput· December 2014

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Revisiting the density scaling of the non-interacting kinetic energy.
Alex Borgoo, Andrew M Teale, David J Tozer

Phys Chem Chem Phys· July 2014

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Density functional theory and its applications.
David J Tozer, Michael J G Peach

Phys Chem Chem Phys· July 2014

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Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals.
Jonathan D Gledhill, Michael J G Peach, David J Tozer

J Chem Theory Comput· October 2013

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Density Scaling of Noninteracting Kinetic Energy Functionals.
Alex Borgoo, David J Tozer

J Chem Theory Comput· May 2013

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Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations.
Andrew M Teale, Ola B Lutnæs, Trygve Helgaker, David J Tozer, Jürgen Gauss

J Chem Phys· January 2013

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Overcoming low orbital overlap and triplet instability problems in TDDFT.
Michael J G Peach, David J Tozer

J Phys Chem A· October 2012

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Negative electron affinities from DFT: influence of asymptotic exchange-correlation potential and effective homogeneity under density scaling.
Alex Borgoo, David J Tozer

J Phys Chem A· June 2012

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On the evaluation of the non-interacting kinetic energy in density functional theory.
Michael J G Peach, David G J Griffiths, David J Tozer

J Chem Phys· April 2012

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Effective homogeneity of the exchange-correlation and non-interacting kinetic energy functionals under density scaling.
Alex Borgoo, Andrew M Teale, David J Tozer

J Chem Phys· January 2012

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