| Year |
Citation |
Score |
| 2023 |
Tozer DJ. Effective homogeneity of Fermi-Amaldi-containing exchange-correlation functionals. The Journal of Chemical Physics. 159. PMID 38131479 DOI: 10.1063/5.0179111 |
0.427 |
|
| 2023 |
Taylor JT, Tozer DJ, Curchod BFE. On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2). The Journal of Chemical Physics. 159. PMID 38059547 DOI: 10.1063/5.0176140 |
0.581 |
|
| 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, ... ... Tozer DJ, 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 |
0.739 |
|
| 2022 |
Dillon DJ, Tozer DJ. Incorporation of the Fermi-Amaldi Term into Direct Energy Kohn-Sham Calculations. Journal of Chemical Theory and Computation. PMID 34978791 DOI: 10.1021/acs.jctc.1c00840 |
0.475 |
|
| 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, ... ... Tozer D, et al. New density-functional approximations and beyond: general discussion. Faraday Discussions. PMID 33232402 DOI: 10.1039/d0fd90023k |
0.733 |
|
| 2020 |
Mensa-Bonsu G, Lietard A, Tozer DJ, Verlet JRR. Low energy electron impact resonances of anthracene probed by 2D photoelectron imaging of its radical anion. The Journal of Chemical Physics. 152: 174303. PMID 32384861 DOI: 10.1063/5.0007470 |
0.378 |
|
| 2019 |
Mensa-Bonsu G, Wilson MR, Tozer DJ, Verlet JRR. Photoelectron spectroscopy of para-benzoquinone cluster anions. The Journal of Chemical Physics. 151: 204302. PMID 31779316 DOI: 10.1063/1.5132391 |
0.315 |
|
| 2019 |
Vibert CP, Tozer DJ. Simple DFT Scheme for Estimating Negative Electron Affinities. Journal of Chemical Theory and Computation. 15: 241-248. PMID 30495952 DOI: 10.1021/Acs.Jctc.8B00938 |
0.508 |
|
| 2018 |
Mensa-Bonsu G, Tozer DJ, Verlet JRR. Photoelectron spectroscopic study of I·ICF: a frontside attack S2 pre-reaction complex. Physical Chemistry Chemical Physics : Pccp. PMID 30534728 DOI: 10.1039/C8Cp06593D |
0.405 |
|
| 2018 |
Sharpe DJ, Levy M, Tozer DJ. Approximating the shifted Hartree-exchange-correlation potential in direct energy Kohn-Sham theory. Journal of Chemical Theory and Computation. PMID 29298061 DOI: 10.1021/Acs.Jctc.7B01060 |
0.587 |
|
| 2018 |
Tozer DJ, Peach MJG. Molecular excited states from the SCAN functional Molecular Physics. 116: 1504-1511. DOI: 10.1080/00268976.2018.1453094 |
0.52 |
|
| 2016 |
Gledhill JD, De Proft F, Tozer DJ. Range-Separation Parameter in Tuned Exchange-Correlation Functionals: Successive Ionizations and the Fukui Function. Journal of Chemical Theory and Computation. PMID 27622316 DOI: 10.1021/Acs.Jctc.6B00709 |
0.435 |
|
| 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 |
0.76 |
|
| 2015 |
Gledhill JD, Tozer DJ. System-dependent exchange-correlation functional with exact asymptotic potential and εHOMO ≈ - I. The Journal of Chemical Physics. 143: 024104. PMID 26178087 DOI: 10.1063/1.4926397 |
0.536 |
|
| 2015 |
Clary DC, Knowles PJ, Tozer DJ. Nicholas Charles Handy. 17 June 1941 — 2 October 2012 Biographical Memoirs of Fellows of the Royal Society. 61: 145-160. DOI: 10.1098/Rsbm.2015.0002 |
0.62 |
|
| 2015 |
Helgaker T, Knowles PJ, Lee TJ, Rice JE, Tozer DJ. Foreword Molecular Physics. 113: 1509-1510. DOI: 10.1080/00268976.2015.1047162 |
0.498 |
|
| 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 |
0.793 |
|
| 2015 |
Gledhill JD, Tozer DJ. System-dependent exchange-correlation functional with exact asymptotic potential and εhOMO ≈ - i Journal of Chemical Physics. 143. DOI: 10.1063/1.4926397 |
0.336 |
|
| 2014 |
Borgoo A, Green JA, Tozer DJ. Molecular Binding in Post-Kohn-Sham Orbital-Free DFT. Journal of Chemical Theory and Computation. 10: 5338-45. PMID 26583217 DOI: 10.1021/Ct500670H |
0.465 |
|
| 2014 |
Tozer DJ, Peach MJ. Density functional theory and its applications. Physical Chemistry Chemical Physics : Pccp. 16: 14333. PMID 24930668 DOI: 10.1039/C4Cp90074J |
0.442 |
|
| 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 |
0.711 |
|
| 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 |
0.724 |
|
| 2013 |
Gledhill JD, Peach MJ, Tozer DJ. Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals. Journal of Chemical Theory and Computation. 9: 4414-20. PMID 26589158 DOI: 10.1021/Ct400592A |
0.469 |
|
| 2013 |
Borgoo A, Tozer DJ. Density Scaling of Noninteracting Kinetic Energy Functionals. Journal of Chemical Theory and Computation. 9: 2250-5. PMID 26583718 DOI: 10.1021/Ct400129D |
0.476 |
|
| 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 |
0.756 |
|
| 2013 |
Peach MJG, Warner N, Tozer DJ. On the triplet instability in TDDFT Molecular Physics. 111: 1271-1274. DOI: 10.1080/00268976.2013.777481 |
0.474 |
|
| 2013 |
Borgoo A, Tozer DJ. Density scaling of noninteracting kinetic energy functionals Journal of Chemical Theory and Computation. 9: 2250-2255. DOI: 10.1021/ct400129d |
0.323 |
|
| 2012 |
Peach MJ, Tozer DJ. Overcoming low orbital overlap and triplet instability problems in TDDFT. The Journal of Physical Chemistry. A. 116: 9783-9. PMID 22971224 DOI: 10.1021/Jp308662X |
0.426 |
|
| 2012 |
Borgoo A, Tozer DJ. Negative electron affinities from DFT: influence of asymptotic exchange-correlation potential and effective homogeneity under density scaling. The Journal of Physical Chemistry. A. 116: 5497-500. PMID 22587523 DOI: 10.1021/Jp302801Q |
0.455 |
|
| 2012 |
Peach MJ, Griffiths DG, Tozer DJ. On the evaluation of the non-interacting kinetic energy in density functional theory. The Journal of Chemical Physics. 136: 144101. PMID 22502495 DOI: 10.1063/1.3700436 |
0.495 |
|
| 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 |
0.748 |
|
| 2012 |
Weber L, Eickhoff D, Marder TB, Fox MA, Low PJ, Dwyer AD, Tozer DJ, Schwedler S, Brockhinke A, Stammler HG, Neumann B. Experimental and theoretical studies on organic D-π-A systems containing three-coordinate boron moieties as both π-donor and π-acceptor. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 1369-82. PMID 22213064 DOI: 10.1002/Chem.201102059 |
0.356 |
|
| 2011 |
Peach MJ, Williamson MJ, Tozer DJ. Influence of Triplet Instabilities in TDDFT. Journal of Chemical Theory and Computation. 7: 3578-85. PMID 26598256 DOI: 10.1021/Ct200651R |
0.471 |
|
| 2011 |
Dwyer AD, Tozer DJ. Dispersion, static correlation, and delocalisation errors in density functional theory: an electrostatic theorem perspective. The Journal of Chemical Physics. 135: 164110. PMID 22047231 DOI: 10.1063/1.3653980 |
0.39 |
|
| 2011 |
Crawford AG, Dwyer AD, Liu Z, Steffen A, Beeby A, Pålsson LO, Tozer DJ, Marder TB. Experimental and theoretical studies of the photophysical properties of 2- and 2,7-functionalized pyrene derivatives. Journal of the American Chemical Society. 133: 13349-62. PMID 21751803 DOI: 10.1021/Ja2006862 |
0.307 |
|
| 2011 |
Cárdenas C, Ayers P, De Proft F, Tozer DJ, Geerlings P. Should negative electron affinities be used for evaluating the chemical hardness? Physical Chemistry Chemical Physics : Pccp. 13: 2285-93. PMID 21113528 DOI: 10.1039/C0Cp01785J |
0.417 |
|
| 2011 |
Hajgató B, De Proft F, Szieberth D, Tozer DJ, Deleuze MS, Geerlings P, Nyulászi L. Bonding in negative ions: the role of d orbitals in the heavy analogues of pyridine and furan radical anions. Physical Chemistry Chemical Physics : Pccp. 13: 1663-8. PMID 21103522 DOI: 10.1039/C0Cp01151G |
0.365 |
|
| 2011 |
Peach MJG, Tozer DJ, Handy NC. Exchange and correlation in density functional theory and quantum chemistry International Journal of Quantum Chemistry. 111: 563-569. DOI: 10.1002/Qua.22442 |
0.632 |
|
| 2010 |
Plötner J, Tozer DJ, Dreuw A. 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 Density Functional Theory. Journal of Chemical Theory and Computation. 6: 2315-24. PMID 26613488 DOI: 10.1021/Ct1001973 |
0.54 |
|
| 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 |
0.719 |
|
| 2010 |
Dwyer AD, Tozer DJ. Effect of chemical change on TDDFT accuracy: orbital overlap perspective of the hydrogenation of retinal. Physical Chemistry Chemical Physics : Pccp. 12: 2816-8. PMID 20449370 DOI: 10.1039/C002428G |
0.366 |
|
| 2010 |
Peach MJG, De Proft F, Tozer DJ. Negative electron affinities from DFT: Fluorination of ethylene Journal of Physical Chemistry Letters. 1: 2826-2831. DOI: 10.1021/Jz101052Q |
0.503 |
|
| 2010 |
Plötner J, Tozer DJ, Dreuw A. 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 density functional theory Journal of Chemical Theory and Computation. 6: 2315-2324. DOI: 10.1021/ct1001973 |
0.396 |
|
| 2009 |
Besley NA, Peach MJ, Tozer DJ. Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals. Physical Chemistry Chemical Physics : Pccp. 11: 10350-8. PMID 19890519 DOI: 10.1039/B912718F |
0.512 |
|
| 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 |
0.774 |
|
| 2009 |
Wiggins P, Williams JA, Tozer DJ. Excited state surfaces in density functional theory: a new twist on an old problem. The Journal of Chemical Physics. 131: 091101. PMID 19739842 DOI: 10.1063/1.3222641 |
0.421 |
|
| 2009 |
Peach MJ, Le Sueur CR, Ruud K, Guillaume M, Tozer DJ. TDDFT diagnostic testing and functional assessment for triazene chromophores. Physical Chemistry Chemical Physics : Pccp. 11: 4465-70. PMID 19475164 DOI: 10.1039/B822941D |
0.475 |
|
| 2009 |
Borgoo A, Tozer DJ, Geerlings P, De Proft F. Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potential. Physical Chemistry Chemical Physics : Pccp. 11: 2862-8. PMID 19421500 DOI: 10.1039/B820114E |
0.454 |
|
| 2009 |
Peach MJG, Tozer DJ. Illustration of a TDDFT spatial overlap diagnostic by basis function exponent scaling Journal of Molecular Structure: Theochem. 914: 110-114. DOI: 10.1016/J.Theochem.2009.03.009 |
0.459 |
|
| 2008 |
Hajgató B, Deleuze MS, Tozer DJ, De Proft F. A benchmark theoretical study of the electron affinities of benzene and linear acenes. The Journal of Chemical Physics. 129: 084308. PMID 19044824 DOI: 10.1063/1.2967182 |
0.534 |
|
| 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 |
0.778 |
|
| 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 |
0.73 |
|
| 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 |
0.759 |
|
| 2008 |
Borgoo A, Tozer DJ, Geerlings P, De Proft F. Influence of confinement on atomic and molecular reactivity indicators in DFT. Physical Chemistry Chemical Physics : Pccp. 10: 1406-10. PMID 18309396 DOI: 10.1039/B716727J |
0.375 |
|
| 2008 |
Peach MJ, Benfield P, Helgaker T, Tozer DJ. Excitation energies in density functional theory: an evaluation and a diagnostic test. The Journal of Chemical Physics. 128: 044118. PMID 18247941 DOI: 10.1063/1.2831900 |
0.629 |
|
| 2007 |
Sablon N, De Proft F, Geerlings P, Tozer DJ. On the position of the potential wall in DFT temporary anion calculations. Physical Chemistry Chemical Physics : Pccp. 9: 5880-4. PMID 17989795 DOI: 10.1039/B711428A |
0.524 |
|
| 2007 |
Peach MJ, Tellgren EI, Sa?ek P, Helgaker T, Tozer DJ. Structural and electronic properties of polyacetylene and polyyne from hybrid and Coulomb-attenuated density functionals. The Journal of Physical Chemistry. A. 111: 11930-5. PMID 17963369 DOI: 10.1021/Jp0754839 |
0.652 |
|
| 2007 |
Tozer DJ, De Proft F. Modeling temporary anions in density functional theory: calculation of the Fukui function. The Journal of Chemical Physics. 127: 034108. PMID 17655432 DOI: 10.1063/1.2751158 |
0.522 |
|
| 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 |
0.75 |
|
| 2007 |
Cohen AJ, Tozer DJ, Handy NC. Evaluation of in density functional theory. The Journal of Chemical Physics. 126: 214104. PMID 17567187 DOI: 10.1063/1.2737773 |
0.631 |
|
| 2007 |
Robbins AJ, Ng WT, Jochym D, Keal TW, Clark SJ, Tozer DJ, Hodgkinson P. Combining insights from solid-state NMR and first principles calculation: applications to the 19F NMR of octafluoronaphthalene. Physical Chemistry Chemical Physics : Pccp. 9: 2389-96. PMID 17492102 DOI: 10.1039/B701291H |
0.393 |
|
| 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 |
0.719 |
|
| 2007 |
De Proft F, Sablon N, Tozer DJ, Geerlings P. Calculation of negative electron affinity and aqueous anion hardness using kohn-Sham HOMO and LUMO energies. Faraday Discussions. 135: 151-9; discussion 23. PMID 17328427 DOI: 10.1039/B605302P |
0.486 |
|
| 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 |
0.782 |
|
| 2006 |
Peach MJ, Cohen AJ, Tozer DJ. Influence of Coulomb-attenuation on exchange-correlation functional quality. Physical Chemistry Chemical Physics : Pccp. 8: 4543-9. PMID 17047751 DOI: 10.1039/B608553A |
0.472 |
|
| 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 |
0.619 |
|
| 2006 |
Peach MJ, Helgaker T, Sa?ek P, Keal TW, Lutnaes OB, Tozer DJ, Handy NC. Assessment of a Coulomb-attenuated exchange-correlation energy functional. Physical Chemistry Chemical Physics : Pccp. 8: 558-62. PMID 16482297 DOI: 10.1039/B511865D |
0.725 |
|
| 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 |
0.733 |
|
| 2006 |
Keal TW, Helgaker T, Sa?ek P, Tozer DJ. Choice of exchange-correlation functional for computing NMR indirect spin-spin coupling constants Chemical Physics Letters. 425: 163-166. DOI: 10.1016/J.Cplett.2006.05.032 |
0.571 |
|
| 2005 |
Tozer DJ, De Proft F. Computation of the hardness and the problem of negative electron affinities in density functional theory. The Journal of Physical Chemistry. A. 109: 8923-9. PMID 16834296 DOI: 10.1021/Jp053504Y |
0.505 |
|
| 2005 |
Keal TW, Tozer DJ. Semiempirical hybrid functional with improved performance in an extensive chemical assessment. The Journal of Chemical Physics. 123: 121103. PMID 16392467 DOI: 10.1063/1.2061227 |
0.413 |
|
| 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 |
0.748 |
|
| 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 |
0.714 |
|
| 2005 |
Menconi G, Tozer DJ. Enhancement factors in semi-empirical exchange - Correlation functionals Molecular Physics. 103: 2397-2405. DOI: 10.1080/00268970500129938 |
0.478 |
|
| 2005 |
Keal TW, Tozer DJ. Selenium chemistry with DFT: Molecular structures and 77Se NMR shielding constants Molecular Physics. 103: 1007-1011. DOI: 10.1080/00268970412331332989 |
0.467 |
|
| 2005 |
Tozer DJ. Nicholas Handy and density functional theory Molecular Physics. 103: 145-148. DOI: 10.1080/00268970412331329703 |
0.446 |
|
| 2004 |
Keal TW, Tozer DJ. A semiempirical generalized gradient approximation exchange-correlation functional. The Journal of Chemical Physics. 121: 5654-60. PMID 15366989 DOI: 10.1063/1.1784777 |
0.526 |
|
| 2004 |
Briggs CR, Allen MJ, O'Hagan D, Tozer DJ, Slawin AM, Goeta AE, Howard JA. The observation of a large gauche preference when 2-fluoroethylamine and 2-fluoroethanol become protonated. Organic & Biomolecular Chemistry. 2: 732-40. PMID 14985814 DOI: 10.1039/B312188G |
0.343 |
|
| 2004 |
Keal TW, Tozer DJ, Helgaker T. GIAO shielding constants and indirect spin-spin coupling constants: Performance of density functional methods Chemical Physics Letters. 391: 374-379. DOI: 10.1016/J.Cplett.2004.04.108 |
0.617 |
|
| 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 |
0.737 |
|
| 2003 |
Tozer DJ, Handy NC. The importance of the asymptotic exchange-correlation potential in density functional theory Molecular Physics. 101: 2669-2675. DOI: 10.1080/0026897031000094443 |
0.69 |
|
| 2003 |
Allen MJ, Tozer DJ. Polarizabilities and excitation energies from the multiplicative Kohn-Sham (MKS) approach Molecular Physics. 101: 421-425. DOI: 10.1080/0026897021000021561 |
0.524 |
|
| 2003 |
Tozer DJ. Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory Journal of Chemical Physics. 119: 12697-12699. DOI: 10.1063/1.1633756 |
0.449 |
|
| 2003 |
Keal TW, Tozer DJ. The exchange-correlation potential in Kohn-Sham nuclear magnetic resonance shielding calculations Journal of Chemical Physics. 119: 3015-3024. DOI: 10.1063/1.1590634 |
0.515 |
|
| 2003 |
Menconi G, Tozer DJ. Structures and harmonic frequencies of sulfur-containing molecules: Assessment of the 1/4 exchange-correlation functional Physical Chemistry Chemical Physics. 5: 2938-2941. DOI: 10.1039/B304886C |
0.449 |
|
| 2003 |
Dickins RS, Parker D, Bruce JI, Tozer DJ. Correlation of optical and NMR spectral information with coordination variation for axially symmetric macrocyclic Eu(III) and Yb(III) complexes: Axial donor polarisability determines Iigand field and cation donor preference Dalton Transactions. 1264-1271. DOI: 10.1039/B211939K |
0.3 |
|
| 2003 |
Grant DM, Wilson PJ, Tozer DJ, Althorpe SC. H + H2 quantum dynamics using potential energy surfaces from density functional theory Chemical Physics Letters. 375: 162-166. DOI: 10.1016/S0009-2614(03)00861-3 |
0.455 |
|
| 2003 |
Tozer DJ, Handy NC, Cohen AJ. Fractional numbers of electrons in Kohn-Sham theory Chemical Physics Letters. 382: 203-210. DOI: 10.1016/J.Cplett.2003.10.025 |
0.59 |
|
| 2003 |
Allen MJ, Keal TW, Tozer DJ. Improved NMR chemical shifts in density functional theory Chemical Physics Letters. 380: 70-77. DOI: 10.1016/J.Cplett.2003.08.101 |
0.433 |
|
| 2002 |
Rushton PP, Tozer DJ, Clark SJ. Nonlocal density-functional description of exchange and correlation in silicon Physical Review B - Condensed Matter and Materials Physics. 65: 2352031-23520312. DOI: 10.1103/Physrevb.65.235203 |
0.466 |
|
| 2002 |
Rushton PP, Tozer DJ, Clark SJ. Description of exchange and correlation in the strongly inhomogeneous electron gas using a nonlocal density functional Physical Review B - Condensed Matter and Materials Physics. 65: 1931061-1931064. DOI: 10.1103/Physrevb.65.193106 |
0.493 |
|
| 2002 |
Allen MJ, Tozer DJ. Eigenvalues, integer discontinuities and NMR shielding constants in Kohn-Sham theory Molecular Physics. 100: 433-439. DOI: 10.1080/00268970110078335 |
0.555 |
|
| 2002 |
Allen MJ, Tozer DJ. Helium dimer dispersion forces and correlation potentials in density functional theory Journal of Chemical Physics. 117: 11113-11120. DOI: 10.1063/1.1522715 |
0.443 |
|
| 2002 |
Wilson PJ, Tozer DJ. Varying the fraction of orbital exchange in density functional theory: Influence on nuclear magnetic resonance shielding constants Journal of Chemical Physics. 116: 10139-10147. DOI: 10.1063/1.1477926 |
0.494 |
|
| 2002 |
Wilson PJ, Tozer DJ. Magnetisabilities in density functional theory Journal of Molecular Structure. 602: 191-197. DOI: 10.1016/S0022-2860(01)00743-8 |
0.507 |
|
| 2002 |
Menconi G, Tozer DJ. Diatomic bond lengths and vibrational frequencies: Assessment of recently developed exchange-correlation functionals Chemical Physics Letters. 360: 38-46. DOI: 10.1016/S0009-2614(02)00787-X |
0.491 |
|
| 2002 |
Wilson PJ, Tozer DJ. A Kohn-Sham study of the oxirene-ketene potential energy surface Chemical Physics Letters. 352: 540-544. DOI: 10.1016/S0009-2614(01)01496-8 |
0.432 |
|
| 2001 |
Bruce JI, Parker D, Tozer DJ. Experimental assessment of lanthanide ion donor preference: spectroscopic and theoretical dissection of static charge and dynamic polarisation contributions to axial ligation in a C4-symmetric chiral europium complex. Chemical Communications (Cambridge, England). 2250-1. PMID 12240135 DOI: 10.1039/B105006K |
0.333 |
|
| 2001 |
Rushton PP, Clark SJ, Tozer DJ. Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional Physical Review B - Condensed Matter and Materials Physics. 63: 1152061-1152065. DOI: 10.1103/Physrevb.63.115206 |
0.516 |
|
| 2001 |
Wilson PJ, Bradley TJ, Tozer DJ. Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials Journal of Chemical Physics. 115: 9233-9242. DOI: 10.1063/1.1412605 |
0.469 |
|
| 2001 |
Menconi G, Wilson PJ, Tozer DJ. Emphasizing the exchange-correlation potential in functional development Journal of Chemical Physics. 114: 3958-3967. DOI: 10.1063/1.1342776 |
0.477 |
|
| 2001 |
Wilson PJ, Tozer DJ. NMR shielding constants from ab initio and Kohn-Sham electron densities Chemical Physics Letters. 337: 341-348. DOI: 10.1016/S0009-2614(01)00221-4 |
0.506 |
|
| 2000 |
Tozer DJ. The asymptotic exchange potential in Kohn-Sham theory Journal of Chemical Physics. 112: 3507-3515. DOI: 10.1063/1.480505 |
0.497 |
|
| 2000 |
Cai ZL, Tozer DJ, Reimers JR. Time-dependent density-functional determination of arbitrary singlet and triplet excited-state potential energy surfaces: Application to the water molecule Journal of Chemical Physics. 113: 7084-7096. DOI: 10.1063/1.1312826 |
0.512 |
|
| 2000 |
Allen MJ, Tozer DJ. Kohn-Sham calculations using hybrid exchange-correlation functionals with asymptotically corrected potentials Journal of Chemical Physics. 113: 5185-5192. DOI: 10.1063/1.1290002 |
0.514 |
|
| 2000 |
Menconi G, Tozer DJ, Liu S. Atomic and molecular exchange-correlation charges in Kohn-Sham theory Physical Chemistry Chemical Physics. 2: 3739-3742. DOI: 10.1039/B003049J |
0.386 |
|
| 2000 |
O'Hagan D, Bilton C, Howard JAK, Knight L, Tozer DJ. The preferred conformation of N-β-fluoroethylamides. Observation of the fluorine amide gauche effect Journal of the Chemical Society. Perkin Transactions 2. 605-607. DOI: 10.1039/B000205O |
0.307 |
|
| 2000 |
Tozer DJ, Handy NC. On the determination of excitation energies using density functional theory Physical Chemistry Chemical Physics. 2: 2117-2121. DOI: 10.1039/A910321J |
0.627 |
|
| 2000 |
Wright NJ, Benny Gerber R, Tozer DJ. Direct calculation of anharmonic vibrational states of polyatomic molecules using density functional theory: Spectroscopic tests of recently developed functionals Chemical Physics Letters. 324: 206-212. DOI: 10.1016/S0009-2614(00)00597-2 |
0.482 |
|
| 1999 |
Tozer DJ, Amos RD, Handy NC, Roos BO, Serrano-Andrés L. Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds? Molecular Physics. 97: 859-868. DOI: 10.1080/00268979909482888 |
0.641 |
|
| 1999 |
Tozer DJ. The conformation and internal rotational barrier of benzyl fluoride Chemical Physics Letters. 308: 160-164. DOI: 10.1016/S0009-2614(99)00599-0 |
0.416 |
|
| 1999 |
Cohen AJ, Handy NC, Tozer DJ. Density functional calculations of the hyperpolarisabilities of small molecules Chemical Physics Letters. 303: 391-398. DOI: 10.1016/S0009-2614(99)00248-1 |
0.657 |
|
| 1999 |
Handy NC, Tozer DJ. Excitation energies of benzene from Kohn-Sham theory Journal of Computational Chemistry. 20: 106-113. DOI: 10.1002/(Sici)1096-987X(19990115)20:1<106::Aid-Jcc11>3.0.Co;2-P |
0.63 |
|
| 1998 |
Tozer DJ. Effective homogeneity of the exchange-correlation energy functional Physical Review a - Atomic, Molecular, and Optical Physics. 58: 3524-3527. DOI: 10.1103/Physreva.58.3524 |
0.54 |
|
| 1998 |
Handy NC, Tozer DJ. The development of new exchange-correlation functionals: 3 Molecular Physics. 94: 707-715. DOI: 10.1080/00268979809482363 |
0.603 |
|
| 1998 |
Tozer DJ, Handy NC. Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities Journal of Chemical Physics. 109: 10180-10189. DOI: 10.1063/1.477711 |
0.667 |
|
| 1998 |
Hamprecht FA, Cohen AJ, Tozer DJ, Handy NC. Development and assessment of new exchange-correlation functionals Journal of Chemical Physics. 109: 6264-6271. DOI: 10.1063/1.477267 |
0.641 |
|
| 1998 |
Tozer DJ, Handy NC. The development of new exchange-correlation functionals Journal of Chemical Physics. 108: 2545-2555. DOI: 10.1063/1.475638 |
0.683 |
|
| 1998 |
Tozer DJ, Handy NC. Development of new exchange-correlation functionals. 2 Journal of Physical Chemistry A. 102: 3162-3168. DOI: 10.1021/Jp980259S |
0.558 |
|
| 1998 |
Green WH, Tozer DJ, Handy NC. Learnings from exchange-correlation potentials Chemical Physics Letters. 290: 465-472. DOI: 10.1016/S0009-2614(98)00542-9 |
0.714 |
|
| 1997 |
Tozer DJ. Exact hydrogenic density functionals Physical Review a - Atomic, Molecular, and Optical Physics. 56: 2726-2730. DOI: 10.1103/Physreva.56.2726 |
0.402 |
|
| 1997 |
Tozer DJ, Sosa CP. The alkali metal trifluorides M+F3 -: How well can theory predict experiment? Molecular Physics. 90: 515-524. DOI: 10.1080/002689797172228 |
0.361 |
|
| 1997 |
Tozer DJ, Handy NC, Palmieri P. Constrained minimizations for the calculation of Kohn-Sham and natural orbitals Molecular Physics. 91: 567-571. DOI: 10.1080/00268979709482747 |
0.622 |
|
| 1997 |
Chan GKL, Tozer DJ, Handy NC. Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory Journal of Chemical Physics. 107: 1536-1543. DOI: 10.1063/1.474506 |
0.687 |
|
| 1997 |
Tozer DJ, Handy NC, Green WH. Exchange-correlation functionals from ab initio electron densities Chemical Physics Letters. 273: 183-194. DOI: 10.1016/S0009-2614(97)00586-1 |
0.748 |
|
| 1997 |
Tozer DJ, Somasundram K, Handy NC. On the accuracy of molecular exchange-correlation potentials computed from electron densities Chemical Physics Letters. 265: 614-620. DOI: 10.1016/S0009-2614(96)01477-7 |
0.815 |
|
| 1996 |
Tozer DJ, Ingamells VE, Handy NC. Exchange-correlation potentials Journal of Chemical Physics. 105: 9200-9213. DOI: 10.1063/1.472753 |
0.611 |
|
| 1996 |
Tozer DJ. An investigation of hydrogen transfer in water clusters Journal of Chemical Physics. 104: 5555-5557. DOI: 10.1063/1.471795 |
0.385 |
|
| 1996 |
Tozer DJ. A Kohn-Sham study of CH4, C6H6, and O3 using functionals incorporating exact exchange Journal of Chemical Physics. 104: 4166-4172. DOI: 10.1063/1.471228 |
0.335 |
|
| 1994 |
Termath V, Tozer DJ, Handy NC. Density functional theory studies of 4-π-electron systems Chemical Physics Letters. 228: 239-245. DOI: 10.1016/0009-2614(94)00895-7 |
0.667 |
|
| 1993 |
Tozer DJ, Handy NC, Amos RD, Pople JA, Nobes RH, Xie Y, Schaefer HF. Theory and applications of spin-restricted open-shell møller-plesset theory Molecular Physics. 79: 777-793. DOI: 10.1080/00268979300101621 |
0.59 |
|
| 1993 |
Handy NC, Tozer DJ, Laming GJ, Murray CW, Amos RD. Analytic Second Derivatives of the Potential Energy Surface Israel Journal of Chemistry. 33: 331-344. DOI: 10.1002/Ijch.199300040 |
0.635 |
|
| 1992 |
Tozer DJ, Andrews JS, Amos RD, Handy NC. Gradient theory applied to restricted (open-shell) Møller-Plesset theory Chemical Physics Letters. 199: 229-236. DOI: 10.1016/0009-2614(92)80111-N |
0.564 |
|
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