Articles with public access mandates - David J TozerLearn more
Not available anywhere: 4
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 …
J Plotner, DJ Tozer, A Dreuw
Journal of Chemical Theory and Computation 6 (8), 2315-2324, 2010
Mandates: German Research Foundation
On the triplet instability in TDDFT
MJG Peach, N Warner, DJ Tozer
Molecular Physics 111 (9-11), 1271-1274, 2013
Mandates: UK Engineering and Physical Sciences Research Council
Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potential
A Borgoo, DJ Tozer, P Geerlings, F De Proft
Physical Chemistry Chemical Physics 11 (16), 2862-2868, 2009
Mandates: Research Foundation (Flanders)
On the position of the potential wall in DFT temporary anion calculations
N Sablon, F De Proft, P Geerlings, DJ Tozer
Physical Chemistry Chemical Physics 9 (44), 5880-5884, 2007
Mandates: Research Foundation (Flanders)
Available somewhere: 22
Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations
AM Teale, OB Lutnæs, T Helgaker, DJ Tozer, J Gauss
The Journal of Chemical Physics 138 (2), 2013
Mandates: German Research Foundation
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
AM Teale, T Helgaker, A Savin, C Adamo, B Aradi, AV Arbuznikov, ...
Physical chemistry chemical physics 24 (47), 28700-28781, 2022
Mandates: US National Science Foundation, US Department of Energy, US National …
A benchmark theoretical study of the electron affinities of benzene and linear acenes
B Hajgató, MS Deleuze, DJ Tozer, F De Proft
The Journal of chemical physics 129 (8), 2008
Mandates: Research Foundation (Flanders)
Experimental and Theoretical Studies on Organic D‐π‐A Systems Containing Three‐Coordinate Boron Moieties as both π‐Donor and π‐Acceptor
L Weber, D Eickhoff, TB Marder, MA Fox, PJ Low, AD Dwyer, DJ Tozer, ...
Chemistry–A European Journal 18 (5), 1369-1382, 2012
Mandates: German Research Foundation
Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations
OB Lutnæs, AM Teale, T Helgaker, DJ Tozer, K Ruud, J Gauss
The Journal of chemical physics 131 (14), 2009
Mandates: German Research Foundation
Maps of current density using density-functional methods
A Soncini, AM Teale, T Helgaker, F De Proft, DJ Tozer
The Journal of chemical physics 129 (7), 2008
Mandates: Research Foundation (Flanders)
Fractional electron loss in approximate DFT and Hartree–Fock theory
MJG Peach, AM Teale, T Helgaker, DJ Tozer
Journal of chemical theory and computation 11 (11), 5262-5268, 2015
Mandates: UK Engineering and Physical Sciences Research Council, European Commission …
Assessment of tuning methods for enforcing approximate energy linearity in range-separated hybrid functionals
JD Gledhill, MJG Peach, DJ Tozer
Journal of Chemical Theory and Computation 9 (10), 4414-4420, 2013
Mandates: UK Engineering and Physical Sciences Research Council
Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-o-carborane
L Ji, S Riese, A Schmiedel, M Holzapfel, M Fest, J Nitsch, BFE Curchod, ...
Chemical Science 13 (18), 5205-5219, 2022
Mandates: National Natural Science Foundation of China, German Research Foundation
Molecular binding in post-Kohn–Sham orbital-free DFT
A Borgoo, JA Green, DJ Tozer
Journal of chemical theory and computation 10 (12), 5338-5345, 2014
Mandates: European Commission
Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants
CY Cheng, MS Ryley, MJG Peach, DJ Tozer, T Helgaker, AM Teale
Molecular Physics 113 (13-14), 1937-1951, 2015
Mandates: UK Engineering and Physical Sciences Research Council, European Commission …
Photoelectron spectroscopic study of I−· ICF 3: a frontside attack SN 2 pre-reaction complex
G Mensa-Bonsu, DJ Tozer, JRR Verlet
Physical Chemistry Chemical Physics 21 (26), 13977-13985, 2019
Mandates: UK Engineering and Physical Sciences Research Council
Low energy electron impact resonances of anthracene probed by 2D photoelectron imaging of its radical anion
G Mensa-Bonsu, A Lietard, DJ Tozer, JRR Verlet
The Journal of Chemical Physics 152 (17), 2020
Mandates: UK Engineering and Physical Sciences Research Council
System-dependent exchange–correlation functional with exact asymptotic potential and εHOMO≈− I
JD Gledhill, DJ Tozer
The Journal of Chemical Physics 143 (2), 2015
Mandates: UK Engineering and Physical Sciences Research Council
On the description of conical intersections between excited electronic states with LR-TDDFT and ADC (2)
JT Taylor, DJ Tozer, BFE Curchod
The Journal of chemical physics 159 (21), 2023
Mandates: UK Engineering and Physical Sciences Research Council, European Commission
Range-Separation Parameter in Tuned Exchange–Correlation Functionals: Successive Ionizations and the Fukui Function
JD Gledhill, F De Proft, DJ Tozer
Journal of Chemical Theory and Computation 12 (10), 4879-4884, 2016
Mandates: Research Foundation (Flanders), UK Engineering and Physical Sciences …
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