Recent Highlights
Journal Articles
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Matthew S. Ryley, Michael Withnall, Tom J. P. Irons, Trygve Helgaker, Andrew M. Teale
The Journal of Physical Chemistry A, 125, 459-475 (2021).
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Structural and electronic studies of substituted m-terphenyl lithium complexes
Andrew J. Valentine, Ana M. Geer, Laurence J. Taylor, Andrew M. Teale, Katherine E. Wood, Huw E. L. Williams, William Lewis, Stephen P. Argent, Jonathan McMaster, Deborah L. Kays
Dalton Transactions, 50, 722-728 (2021).
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Meilani Wibowo, Tom J. P. Irons, Andrew M. Teale
Journal of Chemical Theory and Computation, 17, 2137-2165 (2021).
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Optimizing Molecular Geometries in Strong Magnetic Fields
Tom J. P. Irons, Gregoire David, Andrew M. Teale
Journal of Chemical Theory and Computation, 17, 2166-2185 (2021).
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Tom J. P. Irons, Adam Garner, Andrew M. Teale
Chemistry, 3, 916-934 (2021).
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Grégoire David, Tom J. P. Irons, Adam E. A. Fouda, James W. Furness, Andrew M. Teale
Journal of Chemical Theory and Computation, 17, 5492-5508 (2021).
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Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory
Tom J. P. Irons, Lucy Spence, Gregoire David, Benjamin T. Speake, T. Helgaker, Andrew M. Teale
The Journal of Physical Chemistry A, 124, 1321-1333 (2020).
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GW quasiparticle energies of atoms in strong magnetic fields
Christof Holzer, Andrew M. Teale, Florian Hampe, Stella Stopkowicz, Trygve Helgaker, Wim Klopper
The Journal of Chemical Physics, 150, 214112 (2019).
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Kohn-Sham energy decomposition for molecules in a magnetic field
Sarah Reimann, Alex Borgoo, Jon Austad, Erik I. Tellgren, Andrew M. Teale, Trygve Helgaker, Stella Stopkowicz
Molecular Physics, 117, 97-109 (2019).
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Accelerating Kohn-Sham response theory using density fitting and the auxiliary-density-matrix method
Chandan Kumar, Heike Fliegl, Frank Jensen, Andrew M. Teale, Simen Reine, Thomas Kjaergaard
International Journal of Quantum Chemistry, 118, e25639 (2018).
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Uniform magnetic fields in density-functional theory
Erik I. Tellgren, Andre Laestadius, Trygve Helgaker, Simen Kvaal, Andrew M. Teale
The Journal of Chemical Physics, 148, 024101 (2018).
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Elisa Rebolini, Andrew M. Teale, Trygve Helgaker, Andreas Savin, Julien Toulouse
Molecular Physics, 116, 1443--1451 (2018).
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Tom J. P. Irons, James W. Furness, Matthew S. Ryley, Jan Zemen, Trygve Helgaker, Andrew M. Teale
The Journal of Chemical Physics, 147, 134107 (2017).
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Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection
Sarah Reimann, Alex Borgoo, Erik I. Tellgren, Andrew M. Teale, Trygve Helgaker
Journal of Chemical Theory and Computation, 13, 4089-4100 (2017).
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Efficient Calculation of Molecular Integrals over London Atomic Orbitals
Tom J. P. Irons, Jan Zemen, Andrew M. Teale
Journal of Chemical Theory and Computation, 13, 3636-3649 (2017).
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Stefan Vuckovic, Tom J. P. Irons, Lucas O. Wagner, Andrew M. Teale, Paola Gori-Giorgi
Phys. Chem. Chem. Phys., 19, 6169-6183 (2017).
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Exchange-Correlation Functionals via Local Interpolation along the Adiabatic Connection
Stefan Vuckovic, Tom J. P. Irons, Andreas Savin, Andrew M. Teale, Paola Gori-Giorgi
Journal of Chemical Theory and Computation, 12, 2598--2610 (2016).
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Electron localisation function in current-density-functional theory
James W. Furness, Ulf Ekström, Trygve Helgaker, Andrew M. Teale
Molecular Physics, 114, 1415-1422 (2016).
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The coupling constant averaged exchange-correlation energy density
Tom J. P. Irons, Andrew M. Teale
Molecular Physics, , 1--14 (2015).
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Andrew M. Teale, Trygve Helgaker, Andreas Savin
Journal of the Chinese Chemical Society, 63, 121-128 (2015).
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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
Journal of Chemical Theory and Computation, 11, 5262-5268 (2015).
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Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals
James W. Furness, Joachim Verbeke, Erik I. Tellgren, Stella Stopkowicz, Ulf Ekström, Trygve Helgaker, Andrew M. Teale
Journal of Chemical Theory and Computation, 11, 4169-4181 (2015).
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Excited states from range-separated density-functional perturbation theory
Elisa Rebolini, Julien Toulouse, Andrew M. Teale, Trygve Helgaker, Andreas Savin
Molecular Physics, 113, 1740-1749 (2015).
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Chi Y. Cheng, Matthew S. Ryley, Michael J.G. Peach, David J. Tozer, Trygve Helgaker, Andrew M. Teale
Molecular Physics, 113, 1937-1951 (2015).
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Calculating excitation energies by extrapolation along adiabatic connections
Elisa Rebolini, Julien Toulouse, Andrew M. Teale, Trygve Helgaker, Andreas Savin
Physical Review A, 91, (2015).
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The importance of current contributions to shielding constants in density-functional theory
Sarah Reimann, Ulf Ekström, Stella Stopkowicz, Andrew M. Teale, Alex Borgoo, Trygve Helgaker
Physical Chemistry Chemical Physics, 17, 18834--18842 (2015).
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Excitation energies along a range-separated adiabatic connection
Elisa Rebolini, Julien Toulouse, Andrew M. Teale, Trygve Helgaker, Andreas Savin
The Journal of Chemical Physics, 141, 044123 (2014).
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Differentiable but exact formulation of density-functional theory
Simen Kvaal, Ulf Ekström, Andrew M. Teale, Trygve Helgaker
The Journal of Chemical Physics, 140, 18A518 (2014).
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E. I. Tellgren, A. M. Teale, J. W. Furness, K. K. Lange, U. Ekström, T. Helgaker
The Journal of Chemical Physics, 140, 034101 (2014).
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A. M. Teale, F. De Proft, P. Geerlings, D. J. Tozer
Phys. Chem. Chem. Phys., 16, 14420-14434 (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., 16, 14578-14583 (2014).
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Eleanor R. Turpin, Sam Mulholland, Andrew M. Teale, Boyan B. Bonev, Jonathan D. Hirst
, 4, 48621-48631 (2014).
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Ireneusz Grabowski, Eduardo Fabiano, Andrew M. Teale, Szymon Smiga, Adam Buksztel, Fabio Della Sala
The Journal of Chemical Physics, 141, 024113 (2014).
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The Dalton quantum chemistry program system
Kestutis Aidas, Celestino Angeli, Keld L. Bak, Vebjorn Bakken, Radovan Bast, Linus Boman, Ove Christiansen, Renzo Cimiraglia, Sonia Coriani, Pal Dahle, Erik K. Dalskov, Ulf Ekstrom, Thomas Enevoldsen, Janus J. Eriksen, Patrick Ettenhuber, Berta Fernandez, Lara Ferrighi, Heike Fliegl, Luca Frediani, Kasper Hald, Asger Halkier
Wiley Interdisciplinary Reviews-Computational Molecular Science, 4, 269-284 (2014).
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A density difference based analysis of orbital-dependent exchange- correlation functionals
Ireneusz Grabowski, Andrew M. Teale, Eduardo Fabiano, Szymon Smiga, Adam Buksztel, Fabio Della Sala
Molecular Physics, 112, 700-710 (2014).
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Alexandrina Stoyanova, Andrew M. Teale, Julien Toulouse, Trygve Helgaker, Emmanuel Fromager
The Journal of Chemical Physics, 139, 134113 (2013).
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Communication: Analytic gradients in the random-phase approximation
Johannes Rekkedal, Sonia Coriani, Maria Francesca Iozzi, Andrew M. Teale, Trygve Helgaker, Thomas Bondo Pedersen
The Journal of Chemical Physics, 139, 081101 (2013).
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Analysis of double-hybrid density functionals along the adiabatic connection
Yann Cornaton, Odile Franck, Andrew M. Teale, Emmanuel Fromager
Molecular Physics, 111, 1275-1294 (2013).
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High accuracy ab initio studies of electron-densities for the ground state of Be-like atomic systems
J. Komasa, R. Slupski, K. Jankowski, J. Wasilewski, A. M. Teale
The Journal of Chemical Physics, 138, 164306 (2013).
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Andrew M. Teale, Ola B. Lutnaes, Trygve Helgaker, David J. Tozer, JĂ¼rgen Gauss
The Journal of Chemical Physics, 138, 024111 (2013).
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Choice of basic variables in current-density-functional theory
Erik I. Tellgren, Simen Kvaal, Espen Sagvolden, Ulf Ekström, Andrew M. Teale, Trygve Helgaker
Physical Review A, 86, (2012).
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Alex Borgoo, Andrew M. Teale, David J. Tozer
The Journal of Chemical Physics, 136, 034101 (2012).
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Dispersion interactions in density-functional theory: An adiabatic-connection analysis
Marie D. Stromsheim, Naveen Kumar, Sonia Coriani, Espen Sagvolden, Andrew M. Teale, Trygve Helgaker
The Journal of Chemical Physics, 135, 194109 (2011).
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Spin flipping in ring-coupled-cluster-doubles theory
Wim Klopper, Andrew M. Teale, Sonia Coriani, Thomas Bondo Pedersen, Trygve Helgaker
Chemical Physics Letters, 510, 147-153 (2011).
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Ireneusz Grabowski, Andrew M. Teale, Szymon Smiga, Rodney J. Bartlett
The Journal of Chemical Physics, 135, 114111 (2011).
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Range-dependent adiabatic connections
A. M. Teale, S. Coriani, T. Helgaker
The Journal of Chemical Physics, 133, 164112 (2010).
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Michael J. G. Peach, John A. Kattirtzi, Andrew M. Teale, David J. Tozer
The Journal of Physical Chemistry A, 114, 7179-7186 (2010).
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Accurate calculation and modeling of the adiabatic connection in density functional theory
A. M. Teale, S. Coriani, T. Helgaker
The Journal of Chemical Physics, 132, 164115 (2010).
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Ola B. Lutnaes, Andrew M. Teale, Trygve Helgaker, David J. Tozer, Kenneth Ruud, JĂ¼rgen Gauss
The Journal of Chemical Physics, 131, 144104 (2009).
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A. M. Teale, S. Coriani, T. Helgaker
The Journal of Chemical Physics, 130, 104111 (2009).
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Maps of current density using density-functional methods
A. Soncini, A. M. Teale, T. Helgaker, F. De Proft, D. J. Tozer
The Journal of Chemical Physics, 129, 074101 (2008).
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Adiabatic connection forms in density functional theory: H2 and the He isoelectronic series
Michael J. G. Peach, Adam M. Miller, Andrew M. Teale, David J. Tozer
The Journal of Chemical Physics, 129, 064105 (2008).
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Andrew M. Teale, Frank De Proft, David J. Tozer
The Journal of Chemical Physics, 129, 044110 (2008).
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Modeling the adiabatic connection in H2
Michael J. G. Peach, Andrew M. Teale, David J. Tozer
The Journal of Chemical Physics, 126, 244104 (2007).
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Transition metal NMR chemical shifts from optimized effective potentials
Andrew M. Teale, Aron J. Cohen, David J. Tozer
The Journal of Chemical Physics, 126, 074101 (2007).
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Andrew M. Teale, Trygve Helgaker, David J. Tozer
Journal of Chemical Theory and Computation, 2, 827-834 (2006).
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The intramolecular beta-fluorine...ammonium interaction in 4- and 8-membered rings
Natalie E. J. Gooseman, David O\'Hagan, Alexandra M. Z. Slawin, Andrew M. Teale, David J. Tozer, Robert J. Young
Chemical Communications, 30, 3190-3192 (2006).
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Andrew M. Teale, David J. Tozer
The Journal of Chemical Physics, 122, 034101 (2005).
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Exchange methods in Kohn-Sham theory
Andrew M. Teale, David J. Tozer
Physical Chemistry Chemical Physics, 7, 2991 (2005).
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Exchange representations in Kohn-Sham NMR shielding calculations
Andrew M Teale, David J Tozer
Chemical Physics Letters, 383, 109-114 (2004).
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Conference Proceedings
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Excitation energies from ensemble DFT
Alex Borgoo, Andy M. Teale, Trygve Helgaker
AIP Conference Proceedings 1702, 090049 (2015).
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Range-dependent adiabatic connections
A. M. Teale, S. Coriani, T. Helgaker
AIP Conference Proceedings 1504, 92 (2012).