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Number of items: 24.

Article

Reimann, Sarah and Borgoo, Alex and Austad, Jon and Tellgren, Erik I. and Teale, Andrew M. and Helgaker, Trygve and Stopkowicz, Stella (2019) Kohn–Sham energy decomposition for molecules in a magnetic field. Molecular Physics, 117 (1). pp. 97-109. ISSN 1362-3028

Rebolini, Elisa and Teale, Andrew M. and Helgaker, Trygve and Savin, Andreas and Toulouse, Julien (2018) Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection. Molecular Physics, 116 (11). pp. 1443-1451. ISSN 1362-3028

Kumar, Chandan and Fliegl, Heike and Jensen, Frank and Teale, Andrew M. and Reine, Simen and Kjaergaard, Thomas (2018) Accelerating Kohn–Sham response theory using density fitting and the auxiliary-density-matrix method. International Journal of Quantum Chemistry . ISSN 0020-7608

Tellgren, Erik I. and Laestadius, Andre and Helgaker, Trygve and Kvaal, Simen and Teale, Andrew M. (2018) Uniform magnetic fields in density-functional theory. Journal of Chemical Physics, 148 . 024101/1-024101/18. ISSN 1089-7690

Irons, Tom J.P. and Furness, James W. and Ryley, Matthew S. and Zemen, Jan and Helgaker, Trygve and Teale, Andrew M. (2017) Connections between variation principles at the interface of wave-function and density-functional theories. Journal of Chemical Physics, 147 . 134107/1-134107/7. ISSN 1089-7690

Reimann, Sarah and Borgoo, Alex and Tellgren, Erik I. and Teale, Andrew M. and Helgaker, Trygve (2017) Magnetic-field density-functional theory (BDFT): lessons from the adiabatic connection. Journal of Chemical Theory and Computation . ISSN 1549-9626 (In Press)

Irons, Tom J.P. and Zemen, Jan and Teale, Andrew M. (2017) Efficient calculation of molecular integrals over London atomic orbitals. Journal of Chemical Theory and Computation . ISSN 1549-9626

Vuckovic, Stefan and Irons, Tom J.P. and Wagner, Lucas O. and Teale, Andrew M. and Gori-Giorgi, Paola (2017) Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT. Physical Chemistry Chemical Physics, 19 . pp. 6169-6183. ISSN 1463-9084

Vuckovic, Stefan and Irons, Tom J.P. and Savin, Andreas and Teale, Andrew M. and Gori-Giorgi, Paola (2016) Exchange-correlation functionals via local interpolation along the adiabatic connection. Journal of Chemical Theory and Computation . ISSN 1549-9626

Furness, James W. and Ekström, Ulf and Helgaker, Trygve and Teale, Andrew M. (2016) Electron localisation function in current-density-functional theory. Molecular Physics, 114 (7-8). pp. 1415-1422. ISSN 1362-3028

Irons, Tom J.P. and Teale, Andrew M. (2016) The coupling constant averaged exchange–correlation energy density. Molecular Physics, 114 (3-4). pp. 484-497. ISSN 1362-3028

Peach, Michael J.G. and Teale, Andrew M. and Helgaker, Trygve and Tozer, David J. (2015) Fractional electron loss in approximate DFT and Hartree–Fock theory. Journal of Chemical Theory and Computation, 11 (11). pp. 5262-5268. ISSN 1549-9626

Teale, Andrew M. and Helgaker, Trygve and Savin, Andreas (2015) Alternative representations of the correlation energy in density-functional theory: a kinetic-energy based adiabatic connection. Journal of the Chinese Chemical Society . ISSN 2192-6549

Furness, James W. and Verbeke, Joachim and Tellgren, Erik I. and Stopkowicz, Stella and Ekström, Ulf and Helgaker, Trygve and Teale, Andrew M. (2015) Current density functional theory using meta-generalized gradient exchange-correlation functionals. Journal of Chemical Theory and Computation, 11 (9). pp. 4169-4181. ISSN 1549-9626

Reimann, Sarah and Ekström, Ulf and Stopkowicz, Stella and Teale, Andrew M. and Borgoo, Alex and Helgaker, Trygve (2015) The importance of current contributions to shielding constants in density-functional theory. Physical Chemistry Chemical Physics, 17 (28). pp. 18834-18842. ISSN 1463-9084

Rebolini, Elisa and Toulouse, Julien and Teale, Andrew M. and Helgaker, Trygve and Savin, Andreas (2015) Calculating excitation energies by extrapolation along adiabatic connections. Physical Review A, 91 (3). 032519. ISSN 1050-2947

Rebolini, Elisa and Toulouse, Julien and Teale, Andrew M. and Helgaker, Trygve and Savin, Andreas (2015) Excited states from range-separated density-functional perturbation theory. Molecular Physics, 113 (13-14). pp. 1740-1749. ISSN 0026-8976

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–spin coupling constants. Molecular Physics, 113 (13-14). pp. 1937-1951. ISSN 1362-3028

Turpin, Eleanor R. and Mulholland, Sam and Teale, Andrew M. and Bonev, Boyan B. and Hirst, Jonathan D. (2014) New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations. RSC Advances, 4 (89). pp. 48621-48631. ISSN 2046-2069

Borgoo, Alex and Teale, Andrew M. and Tozer, David J. (2014) Revisiting the density scaling of the non-interacting kinetic energy. Physical Chemistry Chemical Physics, 16 (28). pp. 14578-14583. ISSN 1463-9076

Kvaal, Simen and Ekström, Ulf and Teale, Andrew M. and Helgaker, Trygve (2014) Differentiable but exact formulation of density-functional theory. Journal of Chemical Physics, 140 (18). 18A518 /1-18A518/14. ISSN 1089-7690

Tellgren, Erik I. and Teale, Andrew M. and Furness, James W. and Lange, K.K. and Ekström, Ulf and Helgaker, Trygve (2014) Non-perturbative calculation of molecular magnetic properties within current-density functional theory. Journal of Chemical Physics, 140 (3). 034101. ISSN 1089-7690

Teale, Andrew M. and De Proft, F. and Geerlings, P. and Tozer, David J. (2014) Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach. Physical Chemistry Chemical Physics, 16 (28). pp. 14420-14434. ISSN 1463-9084

Aidas, Kestutis and Angeli, Celestino and Bak, Keld L. and Bakken, Vebjørn and Bast, Radovan and Boman, Linus and Christiansen, Ove and Cimiraglia, Renzo and Coriani, Sonia and Dahle, Pål and Dalskov, Erik K. and Ekström, Ulf and Enevoldsen, Thomas and Eriksen, Janus J. and Ettenhuber, Patrick and Fernández, Berta and Ferrighi, Lara and Fliegl, Heike and Frediani, Luca and Hald, Kasper and Halkier, Asger and Hättig, Christof and Heiberg, Hanne and Helgaker, Trygve and Hennum, Alf Christian and Hettema, Hinne and Hjertenaes, Eirik and Høst, Stinne and Høyvik, Ida-Marie and Iozzi, Maria Francesca and Jansík, Branislav and Jensen, Hans Jørgen Aa. and Jonsson, Dan and Jørgensen, Poul and Kauczor, Joanna and Kirpekar, Sheela and Kjaergaard, Thomas and Klopper, Wim and Knecht, Stefan and Kobayashi, Rika and Koch, Henrik and Kongsted, Jacob and Krapp, Andreas and Kristensen, Kasper and Ligabue, Andrea and Lutnaes, Ola B. and Melo, Juan I. and Mikkelsen, Kurt V. and Myhre, Rolf H. and Neiss, Christian and Nielsen, Christian B. and Norman, Patrick and Olsen, Jeppe and Olsen, Jógvan Magnus H. and Osted, Anders and Packer, Martin J. and Pawlowski, Filip and Pedersen, Thomas B. and Provasi, Patricio F. and Reine, Simen and Rinkevicius, Zilvinas and Ruden, Torgeir A. and Ruud, Kenneth and Rybkin, Vladimir V. and Sałek, Pawel and Samson, Claire C. M. and de Merás, Alfredo Sánchez and Saue, Trond and Sauer, Stephan P. A. and Schimmelpfennig, Bernd and Sneskov, Kristian and Steindal, Arnfinn H. and Sylvester-Hvid, Kristian O. and Taylor, Peter R. and Teale, Andrew M. and Tellgren, Erik I. and Tew, David P. and Thorvaldsen, Andreas J. and Thøgersen, Lea and Vahtras, Olav and Watson, Mark A. and Wilson, David J. D. and Ziolkowski, Marcin and Ågren, Hans (2013) The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews: Computational Molecular Science, 4 (3). pp. 269-284. ISSN 1759-0884

This list was generated on Sat May 21 13:06:33 2022 UTC.