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Henry F. Schaefer

Veröffentlichungen von Henry F. Schaefer zu Saxe, Paul. ->
weitere Veröffentlichungen von Henry F. Schaefer:
The 1,2 hydrogen shift: a common vehicle for the disappearance of evanescent molecular species (1979)
The fuzzy interface between surface chemistry, heterogeneous catalysis, and organometallic chemistry (1977)
The atomic fluorine + molecular hydrogen potential energy surface: the ecstasy and the agony (1985)
The silicon-carbon double bond: a healthy rivalry between theory and experiment (1982)
New theoretical evidence for the nonlinearity of the triplet ground state of methylene (1970)
Infrared spectrum of F.hivin..cntdot.H2O (1988)
Vibrational frequency shifts in hydrogen-bonded systems: the hydrogen fluoride dimer and trimer (1984)
Singlet-triplet energy separation, Walsh-Mulliken diagrams, and singlet d-polarization effects in methylene (1972)
Observed and calculated Raman spectra of the Ga2H6 and Ga2D6 molecules (1994)
Detailed Study of the Water Trimer Potential Energy Surface (1995)
The tetramethyl chalcogens (Me4S, Me4Se, Me4Te): bonding and structure (1994)
Singlet Methylcarbene: Equilibrium Geometry or Transition State? (1994)
SN2 reaction at neutral nitrogen: transition state geometries and intrinsic barriers. (1993)
Nitromethylene (H-C-NO2): a comparison of the lowest lying triplet and singlet states of a highly unconventional carbene (1993)
Theoretical characterization of the transition structure for an SN2 reaction at neutral nitrogen (1993)
Veröffentlichungen zu Saxe, Paul.
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1
Saxe, Paul. Cyclic D6h hexaazabenzene - a relative minimum on the hexaazabenzene potential energy hypersurface?
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 105, No. 7 (1983), p. 1760-1764
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1983
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2
Saxe, Paul. Transition state vibrational analysis for the methyl isocyanide rearrangement, CH3NC .fwdarw. CH3CN
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 102, No. 11 (1980), p. 3718-3723
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1980
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3
Saxe, Paul. Can cyclopropyne really be made?
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 102, No. 9 (1980), p. 3239-3240
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1980
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4
Saxe, Paul. Methylene singlet-triplet separation. An explicit variational treatment of many-body correlation effects
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 85, No. 7 (1981), p. 745-747
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1981
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5
Saxe, Paul., Yarkony, David R.. On the evaluation of nonadiabatic coupling matrix elements for MCSCF/CI wave functions. IV. Second derivative terms using analytic gradient methods
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 86, No. 1 (1987), p. 321-328
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1987
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6
Fitzgerald, George. Singlet cyclobutyne: a relative minimum on the C4H4 potential-energy hypersurface?
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 105, No. 4 (1983), p. 690-695
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1983
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7
Martin, Richard L.., Saxe, Paul W.. Ab initio electronic structure theory for a cluster model of La2-xSrxCuO4
in: International Journal of Quantum Chemistry, in: International Journal of Quantum Chemistry . - New York, NY : Wiley, ISSN 0020-7608, ZDB-ID 1475014-4 Vol. 34 (S22. 1988), p. 237-244
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1988
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8
Laidig, William D.., Saxe, Paul., ... The description of N2 and F2 potential energy surfaces using multireference coupled cluster theory
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 86, No. 2 (1987), p. 887-907
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1987