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Author:Pople, J.A.

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45 matching references were found.

Brogli, F.; Heilbronner, E.; Kloster-Jensen, E.; Schmelzer, A.; Manocha, A.S.; Pople, J.A.; Radom, L., The photoelectron spectrum of butatriene, Chem. Phys., 1974, 4, 107. [all data]

Smith, B.J.; Pople, J.A.; Curtiss, L.; Radom, L., Aust. J. Chem., 1992, 45, 285. [all data]

Curtiss, L.A.; Pople, J.A., Theoretical study of methyl hypoflourite (CH3OF) and related compounds, J. Chem. Phys., 1991, 95, 7962-7964. [all data]

Smith, B.J.; Pople, J.A.; Curtiss, L.A.; Radom, L., The heat of formation of of formaldimine, Aust. J. Chem., 1992, 45, 285-288. [all data]

Curtiss, L.A.; Raghavachari, K.; Trucks, G.W.; Pople, J.A., Gaussian-2 Theory for Molecular Energies of First- and Second-row Compounds, J. Chem. Phys., 1991, 94, 11, 7221, https://doi.org/10.1063/1.460205 . [all data]

Curtiss, L.A.; Raghavachari, K.; Redfern, P.C.; Pople, J.A., Assesment of Gaussian-3 and density Functional Theories for a larger experimental test set, J. Chem. Phys. 112 (2000), 7374. [all data]

Pople, J.A.; Curtiss, L.A., Theoretical thermochemistry. 2. Ionization energies and proton affinities of AHn species (A = C to F and Si to Cl); heats of formation of their cations, J. Phys. Chem., 1987, 91, 1, 155, https://doi.org/10.1021/j100285a035 . [all data]

Paddon-Row, M.N.; Fox, D.J.; Pople, J.A.; Houk, K.N.; Pratt, D.W., Dynamic Jahn-Teller effect in methane radical cation. Location of the transition structures for hydrogen scrambling and inversion, J. Am. Chem. Soc., 1985, 107, 25, 7696, https://doi.org/10.1021/ja00311a078 . [all data]

Poppinger, D.; Radom, L.; Pople, J.A., A theoretical study of the CHNO isomers, J. Am. Chem. Soc., 1977, 99, 24, 7806, https://doi.org/10.1021/ja00466a010 . [all data]

Pople, J.A.; Seeger, U.; Seeger, R.; Schleyer, P. vonR., The structure of carbon trioxide, J. Comput. Chem., 1980, 1, 2, 199, https://doi.org/10.1002/jcc.540010215 . [all data]

Berkowitz, J.; Curtiss, L.A.; Gibson, S.T.; Greene, J.P.; Hillhouse, G.L.; Pople, J.A., Photoionization mass spectrometric studdy and ab initio calculations of ionization and bonding in P-H compounds; heats of formation, bond energies, and the 3B1-1A1 separation in Ph2+, J. Chem. Phys., 1986, 84, 375-384. [all data]

Curtiss, L.A.; Pople, J.A., A theoretical study of the dissociation energy of BH using quadratic configuration interaction, J. Chem. Phys., 1989, 90, 2522-2523. [all data]

Deutsch, P.W.; Curtiss, L.A.; Pople, J.A., Boron dimer: dissociation energy and ionization potentials, Chem. Phys. Lett., 1990, 174, 33-36. [all data]

Head-Gordon, M.; Pople, J.A., Internal rotation in conjugated molecules: substituted ethylenes and benzenes, J. Phys. Chem., 1993, 97, 1147-51. [all data]

Curtiss, L.A.; Raghavachari, K.; Pople, J.A., The accurate determination of enthalpies of formation, Chem. Phys. Lett., 1993, 214, 183-5. [all data]

Smith, B.J.; Pople, J.A.; Curtiss, L.A.; Radom, L., The heat of formation of formaldimine, Aust. J. Chem., 1992, 45, 285-8. [all data]

Lennard-Jones, J.; Pople, J.A., Molecular association in liquids: I molecular association due to lone-pair electrons, Proc. R. Soc. London, A, 1961, 205, 155-162. [all data]

Abraham, R.J.; Pople, J.A., Rotational isomerism in aldehydes, Mol. Phys., 1960, 3, 609. [all data]

Pople, J.A., The statistical mechanics of assemblies of axially symmetric molecules: II second virial coefficients, Proc. R. Soc. London, A, 1954, 221, 508-16. [all data]

Pople, J.A., Molecular association in liquids: II a theory of the structure of water, Proc. R. Soc. London, A, 1951, 205, 163-78. [all data]

Lennard-Jones, J.; Pople, J.A., The molecular orbital theory of chemical valency: IV the significance of equivalent orbitals, Proc. R. Soc. London, A, 1950, 202, 166-180. [all data]

Head-Gordon, M.; Pople, J.A., Internal rotation in conjugated molecules: nitroethylene and nitrobenzene, Chem. Phys. Lett., 1990, 173, 585-9. [all data]

Curtiss, L.A.; Pople, J.A., J. Chem. Phys., 1988, 88, 7405-9. [all data]

Curtiss, L.A.; Pople, J.A., Comparison of correlation effects on the inversion barriers in CF3 and NF3 from perturbation theory and configuration interaction, Chem. Phys. Lett., 1987, 141, 175. [all data]

Luke, B.T.; Pople, J.A.; Korgh-Jespersen, M.; Apeloig, Y.; Karni, M.; Chandrasekhar, J.; Schleyer, P.R., J. Am. Chem. Soc., 1986, 108, 270. [all data]

Luke, B.T.; Pople, J.A.; Krogh-Jesperson, M.; Apeloig, Y.; Chandrasekhar, J.; Schleyer, P.R., J. Am. Chem. Soc., 1986, 108, 260. [all data]

Pople, J.A.; Luke, B.T.; Frisch, M.J.; Binkley, J.S., Theoretical thermochemistry. 1. Heats of formation of neutral AHn molecules (A = Li to Cl), J. Phys. Chem., 1985, 89, 2198. [all data]

Paddon-Row, M.N.; Pople, J.A., J. Phys. Chem., 1985, 89, 2768-71. [all data]

Pople, J.A.; Raghavachari, M.J.; Frisch, J.S.; Binkley, J.S.; Schleyer, P.R., J. Am. Chem. Soc., 1983, 105, 6389-98. [all data]

DeFrees, D.J.; Raghavachari, K.; Schlegel, H.B.; Pople, J.A., J. Am. Chem. Soc., 1982, 104, 5576. [all data]

Pople, J.A.; Schlegel, H.B.; Krishna, R.; DeFrees, D.J.; Binkley, J.S.; Frisch, M.J.; Whiteside, R.A.; Hout, R.F.; Hehre, W.J., Int. J. Quantum Chem., Quantum Chem. Symp., 1981, 15, 269. [all data]

Pople, J.A.; Krishna, R.; Schlegel, H.B.; Binkley, J.S., Int, J. Quantum Chem., 1978, 14, 545-60. [all data]

Cremer, D.; Pople, J.A., J. Am. Chem. Soc., 1975, 97, 1358. [all data]

Radom, L.; Paviot, J.; Pople, J.A.; Schleyer, P.R., J. Chem. Soc. Chem. Commun., 1974, 1974, 58. [all data]

Radom, L.; Lathan, W.A.; Hehre, W.J.; Pople, J.A., Molecular Orbital Theory of the Electronic Structure of Organic Compounds XVII. Internal Rotation in 1,2-Disubstituted Ethanes, J. Am. Chem. Soc., 1973, 95, 693. [all data]

Lathan, W.A.; Radom, L.; Hehre, W.J.; Pople, J.A., Molecular Orbital Theory of the Electronic Structure of Organic Compounds. XVIII. Conformations and Stabilities of Trisubstituted Methanes, J. Am. Chem. Soc., 1973, 95, 699. [all data]

Radom, L.; Hehre, W.J.; Pople, J.A., J. Am. Chem. Soc., 1972, 94, 2371. [all data]

Radom, L.; Hehre, W.J.; Pople, J.A.; Carlson, G.L.; Fateley, W., J. Chem. Soc., 1972, 1972, 308. [all data]

Radom, L.; Lathan, W.A.; Hehre, W.J.; Pople, J.A., Internal rotation in some organic molecules containing methyl, amino, hydroxyl and formyl groups, Aust. J. Chem., 1972, 25, 1601. [all data]

Hehre, W.J.; Radom, L.; Pople, J.A., Molecular orbital theory of the electronic structure of organic compounds. XII. Conformations, stabilities, and charge distributions in monosubstituted benzenes, J. Am. Chem. Soc., 1972, 94, 1496. [all data]

Radom, L.; Hehre, W.J.; Pople, J.A., Molecular orbital theory of the electronic structure of organic compounds. VII. a systematic study of energies, conformations, and bond interactions, J. Am. Chem. Soc., 1971, 93, 289. [all data]

Radom, L.; Lathan, W.A.; Hehre, W.J.; Pople, J.A., Molecular orbital theory of the electronic structure of organic compounds. VIII. geometries, energies, and polarities of c3 hydrocarbons, J. Am. Chem. Soc., 1971, 93, 5339. [all data]

Lathan, W.A.; Hehre, W.J.; Pople, J.A., Molecular orbital theory of the electronic structure of organic compounds. VI. geometries and energies of small hydrocarbons, J. Am. Chem. Soc., 1971, 93, 808. [all data]

Radom, L.; Pople, J.A., Molecular orbital theory of the electronic structure of organic compounds. IV. internal rotation in hydrocarbons using a minimal slater-tye basis, J. Am. Chem. Soc., 1970, 92, 4786. [all data]

Gordon, M.S.; Pople, J.A., Approximate self-consistent molecular-orbital theory. VI. indo calculated equilibrium geometries, J. Chem. Phys., 1968, 49, 4643. [all data]