The Dalton quantum chemistry program system K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (3), 269-284, 2014 | 1418 | 2014 |
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), 024111, 2013 | 184 | 2013 |
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 | 132 | 2022 |
Orbital energies and negative electron affinities from density functional theory: insight from the integer discontinuity AM Teale, F De Proft, DJ Tozer The Journal of chemical physics 129 (4), 044110, 2008 | 132 | 2008 |
Accurate calculation and modeling of the adiabatic connection in density functional theory AM Teale, S Coriani, T Helgaker The Journal of chemical physics 132 (16), 164115, 2010 | 115 | 2010 |
Current density functional theory using meta-generalized gradient exchange-correlation functionals JW Furness, J Verbeke, EI Tellgren, S Stopkowicz, U Ekström, ... Journal of chemical theory and computation 11 (9), 4169-4181, 2015 | 89 | 2015 |
The calculation of adiabatic-connection curves from full configuration-interaction densities: Two-electron systems AM Teale, S Coriani, T Helgaker The Journal of chemical physics 130 (10), 104111, 2009 | 88 | 2009 |
Non-perturbative calculation of molecular magnetic properties within current-density functional theory EI Tellgren, AM Teale, JW Furness, KK Lange, U Ekström, T Helgaker The Journal of chemical physics 140 (3), 034101, 2014 | 86 | 2014 |
Differentiable but exact formulation of density-functional theory S Kvaal, U Ekström, AM Teale, T Helgaker The Journal of chemical physics 140 (18), 18A518, 2014 | 74 | 2014 |
Choice of basic variables in current-density-functional theory EI Tellgren, S Kvaal, E Sagvolden, U Ekström, AM Teale, T Helgaker Physical Review A 86 (6), 062506, 2012 | 71 | 2012 |
Exchange representations in Kohn–Sham NMR shielding calculations AM Teale, DJ Tozer Chemical physics letters 383 (1-2), 109-114, 2004 | 69 | 2004 |
Benchmarking density-functional-theory calculations of rotational 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), 144104, 2009 | 67 | 2009 |
Communication: Analytic gradients in the random-phase approximation J Rekkedal, S Coriani, MF Iozzi, AM Teale, T Helgaker, TB Pedersen The Journal of chemical physics 139 (8), 081101, 2013 | 58 | 2013 |
Exchange–correlation functionals via local interpolation along the adiabatic connection S Vuckovic, TJP Irons, A Savin, AM Teale, P Gori-Giorgi Journal of chemical theory and computation 12 (6), 2598-2610, 2016 | 55 | 2016 |
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), 074101, 2008 | 54 | 2008 |
Spin flipping in ring-coupled-cluster-doubles theory W Klopper, AM Teale, S Coriani, TB Pedersen, T Helgaker Chemical Physics Letters 510 (1-3), 147-153, 2011 | 53 | 2011 |
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 | 52 | 2015 |
The importance of current contributions to shielding constants in density-functional theory S Reimann, U Ekström, S Stopkowicz, AM Teale, A Borgoo, T Helgaker Physical Chemistry Chemical Physics 17 (28), 18834-18842, 2015 | 48 | 2015 |
Analysis of double-hybrid density functionals along the adiabatic connection Y Cornaton, O Franck, AM Teale, E Fromager Molecular Physics 111 (9-11), 1275-1294, 2013 | 48 | 2013 |
Analyzing magnetically induced currents in molecular systems using current-density-functional theory TJP Irons, L Spence, G David, BT Speake, T Helgaker, AM Teale The Journal of Physical Chemistry A 124 (7), 1321-1333, 2020 | 46 | 2020 |