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Peter Robert Taylor, Ph.D. - Publications

Affiliations: 
Chemistry University of Melbourne, Parkville, Victoria, Australia 
Area:
Computational Quantum Chemistry
Website:
http://www.vlsci.org.au/researcher/prtaylor
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148 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
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, ... ... Taylor PR, et al. The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. 4: 269-284. PMID 25309629 DOI: 10.1002/Wcms.1172  0.749
2011 Huang X, Taylor PR, Lee TJ. Highly accurate quartic force fields, vibrational frequencies, and spectroscopic constants for cyclic and linear C3H3(+). The Journal of Physical Chemistry. A. 115: 5005-16. PMID 21510653 DOI: 10.1021/Jp2019704  0.635
2011 Gilka N, Solovej JP, Taylor PR. Behavior of the hartree-fock energy at short internuclear distances International Journal of Quantum Chemistry. 111: 3324-3328. DOI: 10.1002/Qua.23043  0.36
2010 Arantes GM, Taylor PR. Approximate Multiconfigurational Treatment of Spin-Coupled Metal Complexes. Journal of Chemical Theory and Computation. 6: 1981-9. PMID 26615927 DOI: 10.1021/Ct1001279  0.367
2010 Rios-Font R, Sodupe M, Rodríguez-Santiago L, Taylor PR. The role of exact exchange in the description of Cu(2+)-(H(2)O)(n) (n = 1-6) complexes by means of DFT methods. The Journal of Physical Chemistry. A. 114: 10857-63. PMID 20849102 DOI: 10.1021/Jp105376S  0.344
2010 Ganyushin D, Gilka N, Taylor PR, Marian CM, Neese F. The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters. The Journal of Chemical Physics. 132: 144111. PMID 20405989 DOI: 10.1063/1.3367718  0.401
2009 Taylor PR. Configurations of equivalent electrons. The Journal of Physical Chemistry. A. 113: 12632-7. PMID 19888779 DOI: 10.1021/Jp905003V  0.304
2009 Glezakou VA, Taylor PR. On the electron affinity of B2. European Journal of Mass Spectrometry (Chichester, England). 15: 337-41. PMID 19423918 DOI: 10.1255/Ejms.988  0.412
2009 AlmlÖf J, Deleeuw BJ, Taylor PR, Bauschlicher CW, Siegbahn P. The dissociation energy of N2 International Journal of Quantum Chemistry. 36: 345-354. DOI: 10.1002/Qua.560360838  0.803
2009 Lee TJ, Taylor PR. A diagnostic for determining the quality of single‐reference electron correlation methods International Journal of Quantum Chemistry. 36: 199-207. DOI: 10.1002/Qua.560360824  0.629
2008 Roos BO, Veryazov V, Conradie J, Taylor PR, Ghosh A. Not innocent: verdict from ab initio multiconfigurational second-order perturbation theory on the electronic structure of chloroiron corrole. The Journal of Physical Chemistry. B. 112: 14099-102. PMID 18950087 DOI: 10.1021/Jp807734X  0.666
2008 Gilka N, Taylor PR, Marian CM. Electron spin-spin coupling from multireference configuration interaction wave functions. The Journal of Chemical Physics. 129: 044102. PMID 18681629 DOI: 10.1063/1.2948402  0.303
2008 Dahle P, Helgaker T, Jonsson D, Taylor PR. Second-order Møller-Plesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory. Physical Chemistry Chemical Physics : Pccp. 10: 3377-82. PMID 18535720 DOI: 10.1039/B803577F  0.736
2008 Yousaf KE, Taylor PR. On the electronic structure of small cyclic carbon clusters Chemical Physics. 349: 58-68. DOI: 10.1016/J.Chemphys.2008.02.059  0.419
2007 Cortez MH, Brinkmann NR, Polik WF, Taylor PR, Bomble YJ, Stanton JF. Factors Contributing to the Accuracy of Harmonic Force Field Calculations for Water. Journal of Chemical Theory and Computation. 3: 1267-74. PMID 26633200 DOI: 10.1021/Ct600347E  0.416
2007 Karton A, Taylor PR, Martin JM. Basis set convergence of post-CCSD contributions to molecular atomization energies. The Journal of Chemical Physics. 127: 064104. PMID 17705585 DOI: 10.1063/1.2755751  0.721
2007 Oliver TA, Taylor PR, Doyle RJ, Mackenzie SR. Spin-orbit coupling in complexes of toluene with rare gas atoms. The Journal of Chemical Physics. 127: 024301. PMID 17640122 DOI: 10.1063/1.2748395  0.431
2007 Dahle P, Helgaker T, Jonsson D, Taylor PR. Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics. Physical Chemistry Chemical Physics : Pccp. 9: 3112-26. PMID 17612735 DOI: 10.1039/B616488A  0.779
2007 Dahle P, Helgaker T, Jonsson D, Taylor PR. Explicit electron correlation by a combined use of Gaussian-type orbitals and Gaussian-type geminals Aip Conference Proceedings. 963: 187-190. DOI: 10.1063/1.2836035  0.614
2007 Bauschlicher CW, Langhoff SR, Taylor PR. Accurate quantum chemical calculations Advances in Chemical Physics. 77: 103-161. DOI: 10.1002/9780470141267.Ch3  0.417
2006 Polly R, Werner HJ, Dahle P, Taylor PR. Application of Gaussian-type geminals in local second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 124: 234107. PMID 16821907 DOI: 10.1063/1.2202102  0.398
2006 Taylor PR. Weakly coupled transition-metal centres: high-level calculations on a model Fe(IV)-Fe(IV) system. Journal of Inorganic Biochemistry. 100: 780-5. PMID 16563511 DOI: 10.1016/J.Jinorgbio.2006.01.026  0.389
2005 Ghosh A, Taylor PR. Iron(IV) Porphyrin Difluoride Does Not Exist:  Implications for DFT Calculations on Heme Protein Reaction Pathways. Journal of Chemical Theory and Computation. 1: 597-600. PMID 26641680 DOI: 10.1021/Ct050086S  0.535
2005 Puzzarini C, Taylor PR. An ab initio study of the structure, torsional potential energy function, and electric properties of disilane, ethane, and their deuterated isotopomers. The Journal of Chemical Physics. 122: 54315. PMID 15740330 DOI: 10.1063/1.1830437  0.459
2004 Havenith RW, Taylor PR, Angeli C, Cimiraglia R, Ruud K. Calibration of the n-electron valence state perturbation theory approach. The Journal of Chemical Physics. 120: 4619-25. PMID 15267321 DOI: 10.1063/1.1645243  0.601
2004 Doyle RJ, Da Campo R, Taylor PR, Mackenzie SR. A combined experimental and computational investigation of the microscopic external heavy atom effect in van der Waals clusters. The Journal of Chemical Physics. 121: 835-40. PMID 15260613 DOI: 10.1063/1.1759313  0.369
2004 Ghosh A, Tangen E, Ryeng H, Taylor P. Cover Picture: Electronic Structure of High-Spin Iron(IV) Complexes (Eur. J. Inorg. Chem. 23/2004) European Journal of Inorganic Chemistry. 2004: 4537-4537. DOI: 10.1002/Ejic.200490046  0.508
2004 Ghosh A, Tangen E, Ryeng H, Taylor PR. Electronic structure of high-spin iron(IV) complexes European Journal of Inorganic Chemistry. 4555-4560. DOI: 10.1002/Ejic.200400362  0.522
2003 Ghosh A, Persson BJ, Taylor PR. Ab initio multiconfiguration reference perturbation theory calculations on the energetics of low-energy spin states of iron(III) porphyrins. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 8: 507-11. PMID 12687436 DOI: 10.1007/S00775-002-0435-2  0.576
2003 Ghosh A, Taylor PR. High-level ab initio calculations on the energetics of low-lying spin states of biologically relevant transition metal complexes: a first progress report. Current Opinion in Chemical Biology. 7: 113-24. PMID 12547436 DOI: 10.1016/S1367-5931(02)00023-6  0.582
2003 Ruud K, Åstrand PO, Taylor PR. Vibrational Effects on Molecular Properties in Large Molecules Journal of Computational Methods in Sciences and Engineering. 3: 7-39. DOI: 10.3233/Jcm-2003-3103  0.611
2003 Ruden TA, Taylor PR, Helgaker T. Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method Journal of Chemical Physics. 119: 1951-1960. DOI: 10.1063/1.1583671  0.574
2003 Ruud K, Stephens PJ, Devlin FJ, Taylor PR, Cheeseman JR, Frisch MJ. Coupled-cluster calculations of optical rotation Chemical Physics Letters. 373: 606-614. DOI: 10.1016/S0009-2614(03)00667-5  0.575
2001 Ruud K, Åstrand PO, Taylor PR. Zero-point vibrational effects on proton shieldings: Functional-group contributions from ab initio calculations Journal of the American Chemical Society. 123: 4826-4833. PMID 11457293 DOI: 10.1021/Ja004160M  0.596
2001 Ruud K, Jonsson D, Taylor PR. The dispersion of the polarizability of C60: A confirmation of recent experimental results through theoretical calculations Journal of Chemical Physics. 114: 4331-4332. DOI: 10.1063/1.1343899  0.739
2001 Aquino AJA, Taylor PR, Walch SP. Structure, properties, and photodissociation of O4 - Journal of Chemical Physics. 114: 3010-3017. DOI: 10.1063/1.1288379  0.376
2001 Ruud K, Åstrand PO, Taylor PR. Molecular magnetizabilities: Zero-point vibrational effects and the breakdown of Pascal's rule Journal of Physical Chemistry A. 105: 9926-9930. DOI: 10.1021/Jp0120007  0.589
2001 Ruud K, Taylor PR, Åstrand PO. Zero-point vibrational effects on optical rotation Chemical Physics Letters. 337: 217-223. DOI: 10.1016/S0009-2614(01)00187-7  0.554
2001 Dahle P, Taylor PR. Symmetry-adapted integrals over many-electron basis functions and operators Theoretical Chemistry Accounts. 105: 401-407. DOI: 10.1007/Pl00012384  0.301
2001 Ghosh A, Vangberg T, Gonzalez E, Taylor P. Molecular structures and electron distributions of higher-valent iron and manganese porphyrins. Density functional theory calculations and some preliminary open-shell coupled-cluster results Journal of Porphyrins and Phthalocyanines. 5: 345-356. DOI: 10.1002/Jpp.317  0.567
2000 Ruud K, Åstrand PO, Taylor PR. An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules Journal of Chemical Physics. 112: 2668-2683. DOI: 10.1063/1.480841  0.622
2000 Åstrand PO, Ruud K, Taylor PR. Calculation of the vibrational wave function of polyatomic molecules Journal of Chemical Physics. 112: 2655-2667. DOI: 10.1063/1.480840  0.638
2000 Ruud K, Jonsson D, Taylor PR. Vibrational effects on electric and magnetic susceptibilities: Application to the properties of the water molecule Physical Chemistry Chemical Physics. 2: 2161-2171. DOI: 10.1039/B000917M  0.736
2000 Ruud K, Taylor PR, Jaszunski M. Comment on “On the Magnetic Susceptibility of Fluorine” Journal of Physical Chemistry A. 104: 168-169. DOI: 10.1021/Jp992219+  0.442
2000 Jonsson D, Ruud K, Taylor PR. Parallel calculations of molecular properties Computer Physics Communications. 128: 412-433. DOI: 10.1016/S0010-4655(00)00068-0  0.723
1999 Halkier A, Klopper W, Helgaker T, Jørgensen P, Taylor PR. Basis set convergence of the interaction energy of hydrogen-bonded complexes Journal of Chemical Physics. 111: 9157-9167. DOI: 10.1063/1.479830  0.607
1999 Polly R, Taylor PR. Calculations of the absorption spectrum of chromone Journal of Physical Chemistry A. 103: 10343-10347. DOI: 10.1021/Jp992357Z  0.414
1999 Bauschlicher CW, Martin JML, Taylor PR. Boron Heat of Formation Revisited:  Relativistic Effects on the BF3Atomization Energy The Journal of Physical Chemistry A. 103: 7715-7718. DOI: 10.1021/Jp991713A  0.363
1999 Dahle P, Ruud K, Helgaker T, Taylor PR. Molecular polarizabilities and magnetizabilities Theoretical and Computational Chemistry. 6: 147-188. DOI: 10.1016/S1380-7323(99)80008-9  0.695
1998 Martin JML, Lee TJ, Taylor PR. A purely ab initio spectroscopic quality quartic force field for acetylene The Journal of Chemical Physics. 108: 676-691. DOI: 10.1063/1.475429  0.663
1998 Bauschlicher CW, Partridge H, Langhoff SR, Taylor PR, Walch SP. Accurate ab initio calculations which demonstrate a 3 Pi u ground state for Al2 Journal of Chemical Physics. 86: 7007. DOI: 10.1063/1.452349  0.382
1998 Martin JML, Taylor PR. Revised Heat of Formation for Gaseous Boron:  Basis Set Limit ab Initio Binding Energies of BF3and BF The Journal of Physical Chemistry A. 102: 2995-2998. DOI: 10.1021/Jp9807930  0.387
1998 Persson BJ, Taylor PR, Martin JML. Ab Initio Calibration Study of the Heat of Formation, Geometry, and Anharmonic Force Field of Fluoroacetylene The Journal of Physical Chemistry A. 102: 2483-2492. DOI: 10.1021/Jp973286B  0.366
1998 Ruud K, Ågren H, Helgaker T, Dahle P, Koch H, Taylor PR. The Hartree–Fock magnetizability of C60 Chemical Physics Letters. 285: 205-209. DOI: 10.1016/S0009-2614(98)00042-6  0.711
1998 Halkier A, Taylor PR. A theoretical investigation of the equilibrium electric dipole moment of ammonia Chemical Physics Letters. 285: 133-137. DOI: 10.1016/S0009-2614(97)01472-3  0.379
1998 Martin JML, Lee TJ, Taylor PR. A purely ab initio spectroscopic quality quartic force field for acetylene Journal of Chemical Physics. 108: 676-691.  0.543
1997 Persson BJ, Taylor PR, Lee TJ. Ab initio geometry, quartic force field, and vibrational frequencies for P4 Journal of Chemical Physics. 107: 5051-5057. DOI: 10.1063/1.474868  0.666
1997 Martin JML, Taylor PR. Benchmark quality total atomization energies of small polyatomic molecules The Journal of Chemical Physics. 106: 8620-8623. DOI: 10.1063/1.473918  0.466
1997 Martin JM, Taylor PR. Accurate ab initio quartic force field for trans-HNNH and treatment of resonance polyads Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 53: 1039-1050. DOI: 10.1016/S1386-1425(96)01869-0  0.588
1997 Martin JM, Taylor PR, Lee TJ. The harmonic frequencies of benzene. A case for atomic natural orbital basis sets Chemical Physics Letters. 275: 414-422. DOI: 10.1016/S0009-2614(97)00735-5  0.721
1997 Martin JML, Taylor PR, Lee TJ. The harmonic frequencies of benzene. A case for atomic natural orbital basis sets Chemical Physics Letters. 275: 414-422.  0.571
1996 Joakim Persson B, Taylor PR. Accurate quantum-chemical calculations: The use of Gaussian-type geminal functions in the treatment of electron correlation Journal of Chemical Physics. 105: 5915-5926. DOI: 10.1063/1.472432  0.443
1996 Martin JML, Schwenke DW, Lee TJ, Taylor PR. Is there evidence for detection of cyclic C4 in IR spectra? An accurate ab initio computed quartic force field The Journal of Chemical Physics. 104: 4657-4663. DOI: 10.1063/1.471212  0.648
1996 Ashvar CS, Devlin FJ, Bak KL, Taylor PR, Stephens PJ. Ab initio calculation of vibrational absorption and circular dichroism spectra: 6,8-dioxabicyclo[3.2.1]octane Journal of Physical Chemistry. 100: 9262-9270. DOI: 10.1021/Jp953738P  0.356
1996 Bylaska EJ, Taylor PR, Kawai R, Weare JH. LDA predictions of C20 isomerizations: Neutral and charged species Journal of Physical Chemistry. 100: 6966-6972. DOI: 10.1021/Jp9528323  0.423
1996 Martin JML, Taylor PR. Structure and Vibrations of Small Carbon Clusters from Coupled-Cluster Calculations The Journal of Physical Chemistry. 100: 6047-6056. DOI: 10.1021/Jp952471R  0.375
1996 Martin JML, Schwenke DW, Lee TJ, Taylor PR. Is there evidence for detection of cyclic C4 in IR spectra? An accurate ab initio computed quartic force field Journal of Chemical Physics. 104: 4657-4663.  0.557
1995 Walch SP, Taylor PR. Characterization of the minimum energy paths and energetics for the reaction of vinylidene with acetylene The Journal of Chemical Physics. 103: 4975-4979. DOI: 10.1063/1.470583  0.347
1995 Martin JML, Lee TJ, Taylor PR, François J. The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations The Journal of Chemical Physics. 103: 2589-2602. DOI: 10.1063/1.469681  0.578
1995 Lee TJ, Martin JML, Taylor PR. An accurate ab initio quartic force field and vibrational frequencies for CH4 and isotopomers The Journal of Chemical Physics. 102: 254-261. DOI: 10.1063/1.469398  0.643
1995 Martin JML, Taylor PR. Accurate ab initio total atomization energies of the Cn clusters (n=2–10) The Journal of Chemical Physics. 102: 8270-8273. DOI: 10.1063/1.468957  0.372
1995 Lee TJ, Martin JML, Dateo CE, Taylor PR. Accurate ab Initio Quartic Force Fields, Vibrational Frequencies, and Heats of Formation for FCN, FNC, ClCN, and ClNC The Journal of Physical Chemistry. 99: 15858-15863. DOI: 10.1021/J100043A025  0.645
1995 Bak KL, Devlin FJ, Ashvar CS, Taylor PR, Frisch MJ, Stephens PJ. Ab initio calculation of vibrational circular dichroism spectra using gauge-invariant atomic orbitals Journal of Physical Chemistry. 99: 14918-14922. DOI: 10.1021/J100041A004  0.445
1995 Lee TJ, Martin JML, Dateo CE, Taylor PR. Accurate ab initio quartic force fields, vibrational frequencies, and heats of formation for FCN, FNC, ClCN, and ClNC Journal of Physical Chemistry. 99: 15858-15863.  0.553
1994 Martin JML, Taylor PR. Abinitiostudy of the molecules BC and B2C The Journal of Chemical Physics. 100: 9002-9006. DOI: 10.1063/1.466704  0.419
1994 Martin JML, Taylor PR. Ab Initio Study of the Isoelectronic Molecules BCN, BNC, and C3 Including Anharmonicity The Journal of Physical Chemistry. 98: 6105-6109. DOI: 10.1021/J100075A010  0.35
1994 Martin JML, Taylor PR. Basis set convergence for geometry and harmonic frequencies. Are h functions enough? Chemical Physics Letters. 225: 473-479. DOI: 10.1016/0009-2614(94)87114-0  0.306
1993 Martin JML, Taylor PR, Lee TJ. Erratum: Accurate ab initio quartic force fields for the ions HCO+ and HOC+ [J. Chem. Phys. 99, 286 (1993)] The Journal of Chemical Physics. 99: 9326-9326. DOI: 10.1063/1.466241  0.583
1993 Martin JML, Taylor PR, Lee TJ. Accurateab initioquartic force fields for the ions HCO+and HOC+ The Journal of Chemical Physics. 99: 286-292. DOI: 10.1063/1.465806  0.632
1993 Martin JML, Taylor PR, Yustein JT, Burkholder TR, Andrews L. Pulsed laser evaporation of boron/carbon pellets: Infrared spectra and quantum chemical structures and frequencies for BC2 The Journal of Chemical Physics. 99: 12-17. DOI: 10.1063/1.465792  0.344
1993 Schwenke DW, Walch SP, Taylor PR. A global potential energy surface for ArH2 The Journal of Chemical Physics. 98: 4738-4744. DOI: 10.1063/1.464977  0.354
1993 Martin JML, Taylor PR, Hassanzadeh P, Andrews L. Boron atom reactions with acetylene. Ab initio calculated and observed isotopic infrared spectra of the borirene radical BC2H2. A fingerprint match Journal of the American Chemical Society. 115: 2510-2511. DOI: 10.1021/Ja00059A058  0.383
1993 Andrews L, Hassanzadeh P, Martin JML, Taylor PR. Pulsed laser evaporated boron atom reactions with acetylene. Infrared spectra and quantum chemical structure and frequency calculations for several novel organoborane BC2H2 and HBC2 molecules The Journal of Physical Chemistry. 97: 5839-5847. DOI: 10.1021/J100124A010  0.344
1993 Martin JML, Taylor PR, Lee TJ. Accurate ab initio quartic force fields for the N2O and CO2 molecules Chemical Physics Letters. 205: 535-542. DOI: 10.1016/0009-2614(93)80009-E  0.583
1993 Bauschlicher CW, Taylor PR. Atomic natural orbital basis sets for transition metals Theoretica Chimica Acta. 86: 13-24. DOI: 10.1007/Bf01113513  0.353
1993 Martin JML, Lee TJ, Taylor PR. An Accurate ab Initio Quartic Force Field for Formaldehyde and Its Isotopomers Journal of Molecular Spectroscopy. 160: 105-116. DOI: 10.1006/Jmsp.1993.1161  0.6
1992 Martin JML, Lee TJ, Scuseria GE, Taylor PR. Ab initio multireference study of the BN molecule The Journal of Chemical Physics. 97: 6549-6556. DOI: 10.1063/1.463684  0.661
1992 Martin JML, Lee TJ, Taylor PR. An accurate ab initio quartic force field for ammonia The Journal of Chemical Physics. 97: 8361-8371. DOI: 10.1063/1.463406  0.644
1992 Stanton JF, Gauss J, Bartlett RJ, Helgaker T, Jo/rgensen P, Jensen HJA, Taylor PR. Interconversion of diborane (4) isomers The Journal of Chemical Physics. 97: 1211-1216. DOI: 10.1063/1.463247  0.6
1992 Komornicki A, Dixon DA, Taylor PR. Concerted hydrogen atom exchange between three HF molecules The Journal of Chemical Physics. 96: 2920-2925. DOI: 10.1063/1.461988  0.418
1992 Rice JE, Scuseria GE, Lee TJ, Taylor PR, Almlöf J. Connected triple excitations in coupled-cluster calculations of hyperpolarizabilities: neon Chemical Physics Letters. 191: 23-28. DOI: 10.1016/0009-2614(92)85362-E  0.793
1992 Helgaker T, Taylor PR. On the evaluation of derivatives of Gaussian integrals Theoretica Chimica Acta. 83: 177-183. DOI: 10.1007/Bf01132826  0.51
1992 Lee TJ, Rendell AP, Taylor PR. The structures, binding energies and vibrational frequencies of Ca3 and Ca4 - An application of the CCSD(T) method Theoretica Chimica Acta. 83: 165-175. DOI: 10.1007/Bf01113249  0.608
1991 Partridge H, Bauschlicher CW, Langhoff SR, Taylor PR. Theoretical study of the low-lying bound states of O2 Journal of Chemical Physics. 95: 8292-8300. DOI: 10.1063/1.461309  0.344
1991 Dyall KG, Taylor PR, Faegri K, Partridge H. All-electron molecular Dirac-Hartree-Fock calculations - The group IV tetrahydrides CH4, SiH4, GeH4, SnH4, and PbH4 Journal of Chemical Physics. 95: 2583-2594. DOI: 10.1063/1.460911  0.444
1991 Rice JE, Taylor PR, Lee TJ, Almlöf J. The determination of accurate dipole polarizabilities α and γ for the noble gases Journal of Chemical Physics. 94: 4972-4979. DOI: 10.1063/1.460533  0.795
1991 Schwenke DW, Walch SP, Taylor PR. A potential energy surface for the process H2+H2O→H+H+H2O : Ab initio calculations and analytical representation Journal of Chemical Physics. 94: 2986-2999. DOI: 10.1063/1.459822  0.381
1991 Almlöf J, Taylor PR. Atomic Natural Orbital (ANO) Basis Sets for Quantum Chemical Calculations Advances in Quantum Chemistry. 22: 301-373. DOI: 10.1016/S0065-3276(08)60366-4  0.761
1991 Langhoff SR, Bauschlicher CW, Taylor PR. The Computation Of C-C And N-N Bond Dissociation Energies For Singly, Doubly, And Triply Bonded Systems Chemical Physics Letters. 180: 88-94. DOI: 10.1016/0009-2614(91)87121-Q  0.367
1990 Bauschlicher CW, Langhoff SR, Taylor PR. On the dissociation energy of BH Journal of Chemical Physics. 93: 502-506. DOI: 10.1063/1.459550  0.325
1990 Watts JD, Cernusak I, Noga J, Bartlett RJ, Bauschlicher CW, Lee TJ, Rendell AP, Taylor PR. Triple and quadruple excitation contributions to the binding in Be clusters: Calibration calculations on Be3 The Journal of Chemical Physics. 93: 8875-8880. DOI: 10.1063/1.459226  0.62
1990 Lee TJ, Rendell AP, Taylor PR. Vibrations in small Mg clusters The Journal of Chemical Physics. 93: 6636-6641. DOI: 10.1063/1.458931  0.651
1990 Lee TJ, Rendell AP, Taylor PR. Theoretical investigations of the structures and binding energies of Ben and Mgn(n=3–5) clusters The Journal of Chemical Physics. 92: 489-495. DOI: 10.1063/1.458570  0.612
1990 Almlöf J, Taylor PR. General contraction of Gaussian basis sets. II. Atomic natural orbitals and the calculation of atomic and molecular properties Journal of Chemical Physics. 92: 551-560. DOI: 10.1063/1.458458  0.757
1990 Rendell AP, Lee TJ, Taylor PR. Vibrational frequencies for Be3 and Be4 The Journal of Chemical Physics. 92: 7050-7056. DOI: 10.1063/1.458245  0.67
1990 Bauschlicher CW, Taylor PR, Komornicki A. The vibrational frequencies of TiFnCl4−n, n=0,4 Journal of Chemical Physics. 92: 3982-3984. DOI: 10.1063/1.457806  0.348
1990 Lee TJ, Rendell AP, Taylor PR. Comparison of the quadratic configuration interaction and coupled cluster approaches to electron correlation including the effect of triple excitations The Journal of Physical Chemistry. 94: 5463-5468. DOI: 10.1021/J100377A008  0.64
1990 Bauschlicher CW, Langhoff SR, Taylor PR. Theoretical study of the CH bond dissociation energy of acetylene Chemical Physics Letters. 171: 42-48. DOI: 10.1016/0009-2614(90)80047-H  0.333
1989 Bauschlicher CW, Langhoff SR, Lee TJ, Taylor PR. The effect of higher than double excitations on the F+H2→FH+H barrier The Journal of Chemical Physics. 90: 4296-4300. DOI: 10.1063/1.455786  0.609
1989 Bauschlicher CW, Barnes LA, Taylor PR. Lowest ionization potentials of Al2 The Journal of Physical Chemistry. 93: 2932-2935. DOI: 10.1021/J100345A017  0.35
1989 Bauschlicher CW, Langhoff SR, Taylor PR. On the electron affinities of the Ca, Sc, Ti and Y atoms Chemical Physics Letters. 158: 245-249. DOI: 10.1016/0009-2614(89)87329-4  0.374
1989 Taylor PR, Lee TJ, Rice JE, Almlöf J. The polarizabilities of neon Chemical Physics Letters. 163: 359-365. DOI: 10.1016/0009-2614(89)85150-4  0.814
1988 Taylor PR, Bauschlicher CW, Langhoff SR. The 2D Rydberg series in Al I Journal of Physics B. 21. DOI: 10.1088/0953-4075/21/12/002  0.303
1988 Bauschlicher CW, Langhoff SR, Taylor PR. Theoretical study of the dissociation energy and the red and violet band systems of CN The Astrophysical Journal. 332: 531-538. DOI: 10.1086/166675  0.353
1988 Langhoff SR, Bauschlicher CW, Taylor PR. Erratum: Theoretical studies of AlF, AlCl, and AlBr [J. Chem. Phys. 88, 5715 (1988)] Journal of Chemical Physics. 89: 7650-7650. DOI: 10.1063/1.455757  0.319
1988 Langhoff SR, Bauschlicher CW, Taylor PR. Theoretical studies of AlF, AlCl, and AlBr Journal of Chemical Physics. 88: 5715-5725. DOI: 10.1063/1.454531  0.347
1988 Bowen‐Jenkins P, Pettersson LGM, Siegbahn P, Almlöf J, Taylor PR. On the bond distance in methane Journal of Chemical Physics. 88: 6977-6981. DOI: 10.1063/1.454395  0.771
1988 Bauschlicher CW, Walch SP, Langhoff SR, Taylor PR, Jaffe RL. Theoretical studies of the potential surface for the F+H2→HF+H reaction The Journal of Chemical Physics. 88: 1743-1751. DOI: 10.1063/1.454098  0.394
1988 Bauschlicher CW, Langhoff SR, Taylor PR. Core–core and core–valence correlation Journal of Chemical Physics. 88: 2540-2546. DOI: 10.1063/1.454032  0.448
1988 Leopold DG, Almlöf J, Lineberger WC, Taylor PR. A simple interpretation of the Fe2 - photoelectron spectrum The Journal of Chemical Physics. 88: 3780-3783. DOI: 10.1063/1.453876  0.728
1988 Almlof J, Helgaker T, Taylor PR. Gaussian basis sets for high-quality ab initio calculations The Journal of Physical Chemistry. 92: 3029-3033. DOI: 10.1021/J100322A003  0.778
1988 Bauschlicher CW, Taylor PR. Symmetry and equivalence restrictions in electronic structure calculations Theoretica Chimica Acta. 74: 63-73. DOI: 10.1007/Bf00570553  0.432
1987 Bauschlicher CW, Langhoff SR, Taylor PR. On the 1A1–3B1 separation in CH2 and SiH2 Journal of Chemical Physics. 87: 387-391. DOI: 10.1063/1.453738  0.36
1987 Bauschlicher CW, Taylor PR. Full CI benchmark calculations on CH3 Journal of Chemical Physics. 86: 5600-5602. DOI: 10.1063/1.452535  0.328
1987 Langhoff SR, Bauschlicher CW, Taylor PR. Theoretical study of the dipole moment function of OH(X 2Π) Journal of Chemical Physics. 91: 5953-5959. DOI: 10.1063/1.452347  0.416
1987 Bauschlicher CW, Taylor PR. Full CI studies of the collinear transition state for the reaction F+H2→HF+H Journal of Chemical Physics. 86: 858-861. DOI: 10.1063/1.452286  0.34
1987 Bauschlicher CW, Taylor PR. A full CI treatment of the 1A1,1B1, and 3B1 states of SiH2 Journal of Chemical Physics. 86: 1420-1424. DOI: 10.1063/1.452229  0.345
1987 Bauschlicher CW, Taylor PR. Full CI benchmark calculations for several states of the same symmetry Journal of Chemical Physics. 86: 2844-2848. DOI: 10.1063/1.452035  0.386
1987 Almlöf J, Taylor PR. General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms Journal of Chemical Physics. 86: 4070-4077. DOI: 10.1063/1.451917  0.759
1987 Langhoff SR, Bauschlicher CW, Taylor PR. Accurate ab initio calculations for the ground states of N2, O2 and F2 Chemical Physics Letters. 135: 543-548. DOI: 10.1016/0009-2614(87)85208-9  0.387
1987 Bauschlicher CW, Taylor PR. Full CI benchmark calculations for molecular properties Theoretica Chimica Acta. 71: 263-276. DOI: 10.1007/Bf00529098  0.443
1987 Taylor PR. Integral processing in beyond-Hartree-Fock calculations International Journal of Quantum Chemistry. 31: 521-534. DOI: 10.1002/Qua.560310322  0.357
1986 Bauschlicher CW, Taylor PR. A full CI treatment of the 1A1-3B1 separation in methylene Journal of Chemical Physics. 85: 6510-6512. DOI: 10.1063/1.451431  0.313
1986 Bauschlicher CW, Langhoff SR, Taylor PR, Handy NC, Knowles PJ. Benchmark full configuration‐interaction calculations on H2O, F, and F− Journal of Chemical Physics. 85: 2779-2783. DOI: 10.1063/1.451238  0.408
1986 Bauschlicher CW, Langhoff SR, Partridge H, Taylor PR. On the electron affinity of the oxygen atom Journal of Chemical Physics. 85: 3407-3410. DOI: 10.1063/1.450962  0.36
1986 Bauschlicher CW, Langhoff SR, Taylor PR, Partrigge H. A full CI treatment of Ne atom - a benchmark calculation performed on the NAS CRAY 2 Chemical Physics Letters. 126: 436-440. DOI: 10.1016/S0009-2614(86)80131-2  0.425
1986 Scarlett M, Taylor PR. Protonation of CO2, COS, CS2: Proton affinities and the structures of the protonated species Chemical Physics. 101: 17-26. DOI: 10.1016/0301-0104(86)87019-7  0.364
1986 Brown RD, Godfrey PD, McNaughton D, Taylor PR. The structure of H2CSe from microwave spectroscopy Journal of Molecular Spectroscopy. 120: 292-297. DOI: 10.1016/0022-2852(86)90005-6  0.345
1985 Taylor PR. On the relationship between rare gas density and spectral line shifts Chemical Physics Letters. 121: 205-208. DOI: 10.1016/0009-2614(85)85511-1  0.316
1985 Almlöf J, Taylor PR. Molecular properties from perturbation theory: a unified treatment of energy derivatives International Journal of Quantum Chemistry. 27: 743-768. DOI: 10.1002/Qua.560270610  0.73
1984 Bacskay GB, Saebø S, Taylor PR. On the calculation of dipole moment and polarizability derivatives by the analytical energy gradient method: Application to the formaldehyde molecule Chemical Physics. 90: 215-224. DOI: 10.1016/0301-0104(84)85320-3  0.453
1984 Taylor PR. Analytical MCSCF energy gradients: Treatment of symmetry and CASSCF applications to propadienone Journal of Computational Chemistry. 5: 589-597. DOI: 10.1002/Jcc.540050613  0.344
1983 Taylor PR. Doubly positive diatomic molecules l n22+ Molecular Physics. 49: 1297-1314. DOI: 10.1080/00268978300101951  0.427
1981 Jönsson B, Roos BO, Taylor PR, Siegbahn PEM. MCSCF–CI calculations of the ground state potential curves of LiH, Li2, and F2 The Journal of Chemical Physics. 74: 4566-4575. DOI: 10.1063/1.441645  0.705
1981 Taylor PR. A rapidly convergent CI expansion based on several reference configurations, using optimized correlating orbitals Journal of Chemical Physics. 74: 1256-1270. DOI: 10.1063/1.441186  0.37
1978 Taylor PR, Bacskay GB, Hush NS, Hurley AC. Unlinked cluster effects in molecular electronic structure. III. Potential curve for the CN ion and the adiabatic electron affinity of CN The Journal of Chemical Physics. 70: 4481-4490. DOI: 10.1063/1.437285  0.693
1978 Taylor PR, Bacskay GB, Hush NS, Hurley AC. Unlinked cluster effects in molecular electronic structure. I. The HCN and HNC molecules The Journal of Chemical Physics. 69: 1971-1979. DOI: 10.1063/1.436848  0.721
1978 Taylor PR, Bacskay GB, Hush NS, Hurley AC. Unlinked cluster effects in molecular electronic structure. II. Pair correlations in the molecules HCN and HNC The Journal of Chemical Physics. 69: 4669-4677. DOI: 10.1063/1.436420  0.681
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