Publications: 1980-84

34.   Krishnan, R.; Schlegel, H. B.; Pople, J. A.; Derivative studies in configuration-interaction theory. J. Chem. Phys., 1980, 72, 4654-4655.

35.   Harding, L. B.; Schlegel, H. B.; Krishnan, R.; Pople, J. A.; A Møller-Plesset study of the H4CO potential energy surface. J. Phys. Chem., 1980, 84, 3394-3401.

36.   Binkley, J. S.; Whiteside, R. A.; Krishnan, R.; Seeger, R.; DeFrees, D. J.; Schlegel, H. B.; Topiol, S.; Kahn, L. R.; Pople, J. A.; GAUSSIAN 80, an ab initio molecular orbital program. Quantum Chemistry Program Exchange, Indiana University, Bloomington, Ind. QCPE, 1980, 13, 406.

37.   Whiteside, R. A.; Binkley, J. S.; Krishnan, R.; DeFrees, D. J.; Schlegel, H. B.; Pople, J. A.; "Carnegie-Mellon Quantum Chemistry Archive", Carnegie-Mellon University, Pittsburgh, Penn., 1980.

38.   Gund, P.; Schlegel, H. B.;Theoretical calculations and drug design. Ann. N. Y. Acad. Sci., 1981, 367, 510-517.

39.   DeFrees, D. J.; Krishnan, R.; Schlegel, H. B.; J. A.Pople; A theoretical study of the fluorohydroxyl boranes BFn(OH)(3-n). Inorg. Chim. Acta, 1981, 47, 19-23.

40.   Harding, L. B.; Schlegel, H. B.; Krishnan, R.; Pople, J. A.; Theoretical studies on the unimolecular decomposition of methanol, in "Potential Energy Surfaces and Dynamics Calculations", Truhlar, D. G. ed., (Plenum, New York), 1981, 169-183.

41.   Schlegel, H. B.; Poe, M.; Hoogsteen, K.; Models for the binding of methotrexate to Escherichia colidihydrofolate reductase.Direct effect of carboxylate of ASP 27 upon UV spectrum of methotrexate. Mol.Pharmacol., 1981, 20, 154-158.

42.   Bock, M.; Smith, G. M.; Schlegel, H. B.; Theoretical estimation of pKa values of pyrazinylquanidine derivatives. J. Org. Chem., 1981, 46, 1925-1927.

43.   Schlegel, H. B.; FORCE/DRVEXP, analytical energy derivatives and gradients package. Quantum Chemistry Program Exchange, Indiana University, Bloomington, Ind.QCPE, 1981, 13, 427.

44.   Hartman, G. D.; Schlegel, H. B.; The relation of the carcinogenic/mutagenic potential of arylamines to their singlet-triplet nitrenium ion energies. Chemico-Biological Interactions, 1981, 36, 319-330.

45.   Schlegel, H. B.; Ab initio energy derivatives calculated analytically, in "Computational Theoretical Organic Chemistry", Csizmadia, I. G.; Daudel, R.; eds., (D. Reidel, Holland), 1981,129-159.

46.   Pople, J. A.; Schlegel, H. B.; Krishnan, R.; DeFrees, D. J.; Binkley, J. S.; Frisch, M. J.; Whiteside, R. A.; Hout, R. F.; Hehre, W. J.; Molecular orbital studies of vibrational frequencies. Int. J. Quantum. Chem.,Quantum Chem.Symp., 1981, 15, 269-278.

47.   Mitchell, D. J.; Wolfe, S.; Schlegel, H. B.; A theoretical study of the CSH4 and CPH4 hypersurfaces, geometries, tautomerization and dissociation of sulfonium and phosphonium ylides. Can. J. Chem., 1981, 59,3280-3292.

48.   Wolfe, S.; Mitchell, D. J.; Schlegel, H. B.; Theoretical studies of SN2 transition states. 1. Geometries. J. Am. Chem. Soc., 1981, 103, 7692-7694.

49.   Wolfe, S.; Mitchell, D. J.; Schlegel, H. B.; Theoretical studies of SN2 transition states. 2. Intrinsic barriers, rate-equilibrium relationships and the Marcus equation. J. Am. Chem. Soc., 1981, 103, 7694-7696.

50.   Schlegel, H. B.; Optimization of equilibrium geometries and transition structures. J. Comput. Chem., 1982, 3, 214-218.

51.   Amato, J. S.; Karady, S.; Reamer, R. A.; Schlegel, H. B.; Springer, J. P.; Weinstock, L. M.; 1,2,5-thiadiazole- 1-oxides III. An experimental and theoretical investigation of the inversion barrier. J. Am. Chem.Soc., 1982, 104, 1375-1380.

52.   Wolfe, S.; Mitchell, D. J.; Schlegel, H. B.; Minot, C.; Eisenstein, O.; Theoretical studies of SN2 transition states. The alpha effect. Tetrahedron Lett., 1982, 23, 615-618.

53.   Eisenstein, O.; Schlegel, H. B.; Kayser, M. M.; A theoretical study of borohydride addition to formaldehyde: A one step, non-synchronous transition state. J. Org Chem., 1982, 47, 2886-2891.

54.   Schlegel, H. B.; Gund, P.; Fluder, E. M.; Tautomerization of formamide, 2-pyridone and 4-pyridone. An ab initio study. J. Am. Chem. Soc., 1982, 104, 5347-5351.

55.   DeFrees, D. J.; Raghavachari K.; Schlegel, H. B.; Pople, J. A.; Effect of electron correlation on theoretical equilibrium geometries.2. Comparison of third order perturbation and configuration interaction results with experiment. J. Am. Chem. Soc., 1982, 104, 5576-5580.

56.   Duchovic, R. J.; Hase, W. L.; Schlegel, H. B.; Frisch, M. J.; Raghavachari K.; Ab initio potential energy curve for CH bond dissociation in methane. Chem. Phys. Lett., 1982, 89, 120-125.

57.   Schlegel, H. B.; An efficient algorithm for calculating ab initio energy gradients using s,p Cartesian gaussians. J. Chem. Phys., 1982, 77, 3676-3681.

58.   Wolfe, S.; Mitchell, D. J.; Schlegel, H. B.; Theoretical studies of SN2 transition states. Substituent effects. Can. J. Chem., 1982, 60, 1291-1294.

59.   Schlegel, H. B.; An ab initio molecular orbital study of the tautomerism of 4-hydroxy-2-pyridinone. Int. J. Quantum. Chem., 1982, 22, 1041-1047.

60.   Hase, W. L.; Schlegel, H. B.; Resolution of a paradox concerning the forward and reverse rate constants for C2H5® H + C2H4. J. Phys. Chem., 1982, 86, 3901-3904.

61.   Schlegel, H. B.; Ab initio molecular orbital studies of H + C2H4 and F + C2H4. I. Comparison of the equilibrium geometries, transition structures and vibration frequencies. J. Phys. Chem., 1982, 86, 4878-4882.

62.   Schlegel, H. B.; Bhalla, K. C.; Hase, W. L.; Ab initio molecular orbital studies of H + C2H4 and F + C2H4. II. Comparison of the energetics. J. Phys. Chem., 1982, 86, 4883-4888.

63.   Schlegel, H. B.; Robb, M. A.; MCSCF gradient optimization of the H2CO® H2 + CO transition structure. Chem. Phys. Lett., 1982, 93, 43-46.

64.   Binkley, J. S.; Frisch, M.J.; DeFrees, D. J.; Krishnan, R.; Whiteside, R. A.; Schlegel, H. B.; Fulder, E. M.; Pople, J. A.; GAUSSIAN 82, Carnegie-Mellon Chemistry Publishing Unit, Pittsburgh, PA, 1982.

65.   Hiberty, P. C.; Ohnanessian, G.; Schlegel, H. B.; Theoretical ab initio study of 1,3 dipolar cycloaddition of fulminic acid to acetylene.Support for Firestone's mechanism. J. Am. Chem. Soc., 1983, 105, 719-723.

66.   Rohlfing, C. M.; Allen, L. C.; Cook, C. M.; Schlegel, H. B.; The structure of (H3O2)-. J. Chem. Phys., 1983, 78, 2498-2503.

67.   Schlegel, H. B.; Sosa, C.; Ab initio molecular orbital studies of Cl + C2H4 and H + C2H3Cl. J. Phys. Chem., 1984,88, 1141-1145.

68.   Bernardi, F.; Robb, M. A.; Schlegel, H. B.; Tonachini, G.; An MCSCF study of [1,3] and [1,2] sigmatropic shifts in propene. J. Am. Chem. Soc., 1984, 106, 1198-1202.

69.   Duchovic, R. J.; Hase, W. L.; Schlegel, H. B.; Analytic function for the H + CH3® CH4 potential energy surface. J. Phys. Chem., 1984, 88, 1339-1347.

70.   Lohr, L. L.; Schlegel, H. B.; Morokuma, K.; Theoretical studies of the gas-phase proton affinities of molecules containing phosphorus-carbon multiple bonds. J. Phys.Chem., 1984, 88, 1981-1987.

71.   Schlegel, H. B.; Binkley, J. S.; Pople, J. A.; First and second derivatives of two electron integrals over Cartesian Gaussians using Rys polynomials. J. Chem. Phys., 1984, 80, 1976-1981.

72.   Sosa, C.; Schlegel, H. B.; Carbene and silylene insertion reactions.Ab initio calculations on the effect of fluorine substitution. J. Am. Chem. Soc., 1984, 106, 5847-5852.

73.   Schlegel, H. B.; Estimating the Hessian for gradient-type geometry optimizations. Theor. Chim. Acta, 1984, 66, 333-340.

74.   Schlegel, H. B.;Heats of formation of fluorine substituted silylenes, silyl radicals and silanes. J. Phys. Chem., 1984, 88, 6254-6258.

75.   Bernardi, F.; Bottoni, A.; Robb, M. A.; Schlegel, H. B.; Tonachini, G.; The structure of the tetramethylene diradical intermediate. Chem. Phys. Lett., 1984, 108, 599-601.

76.   Lumma, Jr., W. C.; Baldwin, J. J.; Bicking, J. B.; Bolhofer, W. A.; Hoffman, J. M.; Phillips, B. T.;Robb, C. M.; Torchiana, M. L.; Schlegel, H. B.; Smith, G. M.; Hirshfield, J. M.; Snyder, J. P.; Springer, J. P.;Structure-Activity, theoretical and x-ray studies on the intramolecular interactions in a series of novel histamine H2 receptor antagonists.J. Med. Chem., 1984, 27, 1047-1052.

77.   Bernardi, F.; Bottoni, A.; McDouall, J. J.; Robb, M. A.; Schlegel, H. B.; MC-SCF gradient calculations of transition structures in organic reactions. Faraday Symp. Chem. Soc., 1984, 19, 137-147.