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Andrew M. Teale, Ph.D - Publications

Affiliations: 
Chemistry University of Nottingham, Nottingham, England, United Kingdom 
Area:
Computational chemistry
Website:
http://www.nottingham.ac.uk/chemistry/people/andrew.teale
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64 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Speake BT, Irons TJP, Wibowo M, Johnson AG, David G, Teale AM. An Embedded Fragment Method for Molecules in Strong Magnetic Fields. Journal of Chemical Theory and Computation. PMID 36414537 DOI: 10.1021/acs.jctc.2c00865  0.37
2022 Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a  0.552
2022 Pemberton MJ, Irons TJP, Helgaker T, Teale AM. Revealing the exotic structure of molecules in strong magnetic fields. The Journal of Chemical Physics. 156: 204113. PMID 35649858 DOI: 10.1063/5.0092520  0.315
2021 Irons TJP, David G, Teale AM. Optimizing Molecular Geometries in Strong Magnetic Fields. Journal of Chemical Theory and Computation. PMID 33724812 DOI: 10.1021/acs.jctc.0c01297  0.333
2021 Wibowo M, Irons TJP, Teale AM. Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods. Journal of Chemical Theory and Computation. PMID 33724806 DOI: 10.1021/acs.jctc.0c01269  0.336
2020 Ryley MS, Withnall M, Irons TJP, Helgaker T, Teale AM. Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method. The Journal of Physical Chemistry. A. PMID 33356245 DOI: 10.1021/acs.jpca.0c09502  0.462
2020 Brandenburg JG, Burke K, Fromager E, Gatti M, Giarrusso S, Gidopoulos NI, Gori-Giorgi P, Gowland D, Helgaker T, Hodgson MJP, Lacombe L, Levi G, Loos PF, Maitra NT, Maurina Morais E, ... ... Teale AM, et al. New approaches to study excited states in density functional theory: general discussion. Faraday Discussions. PMID 33245076 DOI: 10.1039/d0fd90026e  0.336
2020 Brandenburg JG, Burke K, Cancio A, Erhard J, Fromager E, Ghosal A, Gidopoulos N, Gori-Giorgi P, Helgaker T, Hourahine B, Jacob CR, Kooi D, Maitra N, Mulay MR, Pernal K, ... ... Teale AM, et al. New density-functional approximations and beyond: general discussion. Faraday Discussions. PMID 33232402 DOI: 10.1039/d0fd90023k  0.585
2020 Irons TJP, Spence L, David G, Speake B, Helgaker T, Teale AM. Analysing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory. The Journal of Physical Chemistry. A. PMID 31986039 DOI: 10.1021/Acs.Jpca.9B10833  0.354
2019 Holzer C, Teale AM, Hampe F, Stopkowicz S, Helgaker T, Klopper W. GW quasiparticle energies of atoms in strong magnetic fields. The Journal of Chemical Physics. 150: 214112. PMID 31176321 DOI: 10.1063/1.5093396  0.427
2019 Holzer C, Teale AM, Hampe F, Stopkowicz S, Helgaker T, Klopper W. Erratum: “GW quasiparticle energies of atoms in strong magnetic fields” [J. Chem. Phys. 150, 214112 (2019)] The Journal of Chemical Physics. 151: 069902. DOI: 10.1063/1.5120100  0.353
2018 Tellgren EI, Laestadius A, Helgaker T, Kvaal S, Teale AM. Uniform magnetic fields in density-functional theory. The Journal of Chemical Physics. 148: 024101. PMID 29331113 DOI: 10.1063/1.5007300  0.499
2018 Reimann S, Borgoo A, Austad J, Tellgren EI, Teale AM, Helgaker T, Stopkowicz S. Kohn–Sham energy decomposition for molecules in a magnetic field Molecular Physics. 117: 97-109. DOI: 10.1080/00268976.2018.1495849  0.527
2018 Rebolini E, Teale AM, Helgaker T, Savin A, Toulouse J. Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection Molecular Physics. 116: 1443-1451. DOI: 10.1080/00268976.2017.1422811  0.494
2018 Kumar C, Fliegl H, Jensen F, Teale AM, Reine S, Kjaergaard T. Accelerating Kohn-Sham response theory using density fitting and the auxiliary-density-matrix method International Journal of Quantum Chemistry. 118: e25639. DOI: 10.1002/Qua.25639  0.51
2017 Irons TJP, Furness JW, Ryley MS, Zemen J, Helgaker T, Teale AM. Connections between variation principles at the interface of wave-function and density-functional theories. The Journal of Chemical Physics. 147: 134107. PMID 28987103 DOI: 10.1063/1.4985883  0.516
2017 Reimann S, Borgoo A, Tellgren EI, Teale AM, Helgaker T. Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection. Journal of Chemical Theory and Computation. PMID 28768100 DOI: 10.1021/Acs.Jctc.7B00295  0.488
2017 Irons TJP, Zemen J, Teale AM. Efficient calculation of molecular integrals over London atomic orbitals. Journal of Chemical Theory and Computation. PMID 28692291 DOI: 10.1021/Acs.Jctc.7B00540  0.374
2017 Vuckovic S, Irons TJ, Wagner LO, Teale AM, Gori-Giorgi P. Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT. Physical Chemistry Chemical Physics : Pccp. 19: 6169-6183. PMID 28230218 DOI: 10.1039/C6Cp08704C  0.432
2016 Vuckovic S, Irons T, Savin A, Teale AM, Gori-Giorgi P. Exchange-correlation functionals via local interpolation along the adiabatic connection. Journal of Chemical Theory and Computation. PMID 27116427 DOI: 10.1021/Acs.Jctc.6B00177  0.476
2016 Furness JW, Ekström U, Helgaker T, Teale AM. Electron localisation function in current-density-functional theory Molecular Physics. 1-8. DOI: 10.1080/00268976.2015.1133859  0.482
2016 Teale AM, Helgaker T, Savin A. Alternative Representations of the Correlation Energy in Density-Functional Theory: A Kinetic-Energy Based Adiabatic Connection Journal of the Chinese Chemical Society. 63: 121-128. DOI: 10.1002/Jccs.201500132  0.514
2015 Furness JW, Verbeke J, Tellgren EI, Stopkowicz S, Ekström U, Helgaker T, Teale AM. Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals. Journal of Chemical Theory and Computation. 11: 4169-81. PMID 26575912 DOI: 10.1021/Acs.Jctc.5B00535  0.532
2015 Peach MJ, Teale AM, Helgaker T, Tozer DJ. Fractional Electron Loss in Approximate DFT and Hartree-Fock Theory. Journal of Chemical Theory and Computation. 11: 5262-8. PMID 26574320 DOI: 10.1021/Acs.Jctc.5B00804  0.651
2015 Reimann S, Ekström U, Stopkowicz S, Teale AM, Borgoo A, Helgaker T. The importance of current contributions to shielding constants in density-functional theory. Physical Chemistry Chemical Physics : Pccp. PMID 26123927 DOI: 10.1039/C5Cp02682B  0.525
2015 Rebolini E, Toulouse J, Teale AM, Helgaker T, Savin A. Calculating excitation energies by extrapolation along adiabatic connections Physical Review a - Atomic, Molecular, and Optical Physics. 91. DOI: 10.1103/Physreva.91.032519  0.437
2015 Irons TJP, Teale AM. The coupling constant averaged exchange–correlation energy density Molecular Physics. DOI: 10.1080/00268976.2015.1096424  0.56
2015 Cheng CY, Ryley MS, Peach MJG, Tozer DJ, Helgaker T, Teale AM. Molecular properties in the Tamm-Dancoff approximation: Indirect nuclear spin-spin coupling constants Molecular Physics. 113: 1937-1951. DOI: 10.1080/00268976.2015.1024182  0.696
2015 Rebolini E, Toulouse J, Teale AM, Helgaker T, Savin A. Excited states from range-separated density-functional perturbation theory Molecular Physics. DOI: 10.1080/00268976.2015.1011248  0.486
2014 Tellgren EI, Teale AM, Furness JW, Lange KK, Ekström U, Helgaker T. Non-perturbative calculation of molecular magnetic properties within current-density functional theory. The Journal of Chemical Physics. 140: 034101. PMID 25669357 DOI: 10.1063/1.4861427  0.499
2014 Aidas K, Angeli C, Bak KL, Bakken V, Bast R, Boman L, Christiansen O, Cimiraglia R, Coriani S, Dahle P, Dalskov EK, Ekström U, Enevoldsen T, Eriksen JJ, Ettenhuber P, ... ... Teale AM, et al. The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. 4: 269-284. PMID 25309629 DOI: 10.1002/Wcms.1172  0.431
2014 Rebolini E, Toulouse J, Teale AM, Helgaker T, Savin A. Excitation energies along a range-separated adiabatic connection. The Journal of Chemical Physics. 141: 044123. PMID 25084897 DOI: 10.1063/1.4890652  0.49
2014 Grabowski I, Fabiano E, Teale AM, ?miga S, Buksztel A, Della Sala F. Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method. The Journal of Chemical Physics. 141: 024113. PMID 25028005 DOI: 10.1063/1.4887097  0.455
2014 Kvaal S, Ekström U, Teale AM, Helgaker T. Differentiable but exact formulation of density-functional theory. The Journal of Chemical Physics. 140: 18A518. PMID 24832326 DOI: 10.1063/1.4867005  0.38
2014 Borgoo A, Teale AM, Tozer DJ. Revisiting the density scaling of the non-interacting kinetic energy. Physical Chemistry Chemical Physics : Pccp. 16: 14578-83. PMID 24710656 DOI: 10.1039/C4Cp00170B  0.646
2014 Teale AM, De Proft F, Geerlings P, Tozer DJ. Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach. Physical Chemistry Chemical Physics : Pccp. 16: 14420-34. PMID 24406854 DOI: 10.1039/C3Cp54528H  0.658
2014 Grabowski I, Teale AM, Fabiano E, ?miga S, Buksztel A, Sala FD. A density difference based analysis of orbital-dependent exchange-correlation functionals Molecular Physics. 112: 700-710. DOI: 10.1080/00268976.2013.854424  0.578
2014 Turpin ER, Mulholland S, Teale AM, Bonev BB, Hirst JD. New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations Rsc Advances. 4: 48621-48631. DOI: 10.1039/C4Ra09897H  0.304
2013 Stoyanova A, Teale AM, Toulouse J, Helgaker T, Fromager E. Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory. The Journal of Chemical Physics. 139: 134113. PMID 24116558 DOI: 10.1063/1.4822135  0.522
2013 Rekkedal J, Coriani S, Iozzi MF, Teale AM, Helgaker T, Pedersen TB. Communication: Analytic gradients in the random-phase approximation. The Journal of Chemical Physics. 139: 081101. PMID 24006965 DOI: 10.1063/1.4819399  0.425
2013 Komasa J, S?upski R, Jankowski K, Wasilewski J, Teale AM. High accuracy ab initio studies of electron-densities for the ground state of Be-like atomic systems. The Journal of Chemical Physics. 138: 164306. PMID 23635137 DOI: 10.1063/1.4800766  0.519
2013 Teale AM, Lutnæs OB, Helgaker T, Tozer DJ, Gauss J. Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations. The Journal of Chemical Physics. 138: 024111. PMID 23320672 DOI: 10.1063/1.4773016  0.647
2013 Cornaton Y, Franck O, Teale AM, Fromager E. Analysis of double-hybrid density functionals along the adiabatic connection Molecular Physics. 111: 1275-1294. DOI: 10.1080/00268976.2013.783640  0.514
2012 Borgoo A, Teale AM, Tozer DJ. Effective homogeneity of the exchange-correlation and non-interacting kinetic energy functionals under density scaling. The Journal of Chemical Physics. 136: 034101. PMID 22280738 DOI: 10.1063/1.3676722  0.687
2012 Tellgren EI, Kvaal S, Sagvolden E, Ekström U, Teale AM, Helgaker T. Choice of basic variables in current-density-functional theory Physical Review a - Atomic, Molecular, and Optical Physics. 86. DOI: 10.1103/Physreva.86.062506  0.486
2011 Strømsheim MD, Kumar N, Coriani S, Sagvolden E, Teale AM, Helgaker T. Dispersion interactions in density-functional theory: an adiabatic-connection analysis. The Journal of Chemical Physics. 135: 194109. PMID 22112068 DOI: 10.1063/1.3660357  0.527
2011 Grabowski I, Teale AM, ?miga S, Bartlett RJ. Comparing ab initio density-functional and wave function theories: the impact of correlation on the electronic density and the role of the correlation potential. The Journal of Chemical Physics. 135: 114111. PMID 21950854 DOI: 10.1063/1.3636114  0.59
2011 Klopper W, Teale AM, Coriani S, Pedersen TB, Helgaker T. Spin flipping in ring-coupled-cluster-doubles theory Chemical Physics Letters. 510: 147-153. DOI: 10.1016/J.Cplett.2011.04.101  0.447
2010 Teale AM, Coriani S, Helgaker T. Range-dependent adiabatic connections. The Journal of Chemical Physics. 133: 164112. PMID 21033780 DOI: 10.1063/1.3488100  0.468
2010 Peach MJ, Kattirtzi JA, Teale AM, Tozer DJ. Shielding constants and chemical shifts in DFT: influence of optimized effective potential and Coulomb-attenuation. The Journal of Physical Chemistry. A. 114: 7179-86. PMID 20527921 DOI: 10.1021/Jp102465X  0.648
2010 Teale AM, Coriani S, Helgaker T. Accurate calculation and modeling of the adiabatic connection in density functional theory. The Journal of Chemical Physics. 132: 164115. PMID 20441266 DOI: 10.1063/1.3380834  0.549
2009 Lutnaes OB, Teale AM, Helgaker T, Tozer DJ, Ruud K, Gauss J. Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations. The Journal of Chemical Physics. 131: 144104. PMID 19831430 DOI: 10.1063/1.3242081  0.671
2009 Teale AM, Coriani S, Helgaker T. The calculation of adiabatic-connection curves from full configuration-interaction densities: two-electron systems. The Journal of Chemical Physics. 130: 104111. PMID 19292527 DOI: 10.1063/1.3082285  0.549
2008 Soncini A, Teale AM, Helgaker T, De Proft F, Tozer DJ. Maps of current density using density-functional methods. The Journal of Chemical Physics. 129: 074101. PMID 19044754 DOI: 10.1063/1.2969104  0.684
2008 Peach MJ, Miller AM, Teale AM, Tozer DJ. Adiabatic connection forms in density functional theory: H2 and the He isoelectronic series. The Journal of Chemical Physics. 129: 064105. PMID 18715049 DOI: 10.1063/1.2965531  0.664
2008 Teale AM, De Proft F, Tozer DJ. Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity. The Journal of Chemical Physics. 129: 044110. PMID 18681637 DOI: 10.1063/1.2961035  0.698
2007 Peach MJ, Teale AM, Tozer DJ. Modeling the adiabatic connection in H2. The Journal of Chemical Physics. 126: 244104. PMID 17614534 DOI: 10.1063/1.2747248  0.691
2007 Teale AM, Cohen AJ, Tozer DJ. Transition metal NMR chemical shifts from optimized effective potentials. The Journal of Chemical Physics. 126: 074101. PMID 17328587 DOI: 10.1063/1.2436876  0.649
2006 Teale AM, Helgaker T, Tozer DJ. Rotational g Tensors Calculated Using Hybrid Exchange-Correlation Functionals with the Optimized Effective Potential Approach. Journal of Chemical Theory and Computation. 2: 827-34. PMID 26626689 DOI: 10.1021/Ct060038N  0.683
2006 Gooseman NE, O'Hagan D, Slawin AM, Teale AM, Tozer DJ, Young RJ. The intramolecular beta-fluorine...ammonium interaction in 4- and 8-membered rings. Chemical Communications (Cambridge, England). 3190-2. PMID 17028739 DOI: 10.1039/B606334A  0.529
2006 Lutnæs OB, Teale AM, Helgaker T, Tozer DJ. Rotational g tensors calculated using hybrid exchange-correlation functionals with the optimized effective potential approach Journal of Chemical Theory and Computation. 2: 827-834. DOI: 10.1021/ct060038n  0.589
2005 Teale AM, Tozer DJ. Exchange methods in Kohn-Sham theory. Physical Chemistry Chemical Physics : Pccp. 7: 2991-8. PMID 16186901 DOI: 10.1039/B506082F  0.684
2005 Teale AM, Tozer DJ. Ground- and excited-state diatomic bond lengths, vibrational levels, and potential-energy curves from conventional and localized Hartree-Fock-based density-functional theory. The Journal of Chemical Physics. 122: 34101. PMID 15740186 DOI: 10.1063/1.1824892  0.636
2004 Teale AM, Tozer DJ. Exchange representations in Kohn-Sham NMR shielding calculations Chemical Physics Letters. 383: 109-114. DOI: 10.1016/J.Cplett.2003.10.138  0.669
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