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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