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Andrew Komornicki

Veröffentlichungen von Andrew Komornicki zu Komornicki, Andrew. ->
weitere Veröffentlichungen von Andrew Komornicki:
Ab initio structure, force constants, and vibrational frequencies of methylsilane and silane (1984)
A theoretical study of propadienone and its isomers propynal and cyclopropenone (1981)
Reaction of acetylene with fulminic acid. The prototype 1,3-dipolar cycloaddition (1980)
Structure of transition states. 4. MINDO/2 study of rearrangements in the C6H10 system (1976)
Structure of transition states. III. MINDO/2 study of the cyclization of 1,3,5-hexatriene to 1,3-cyclohexadiene (1974)
Structure of transition states in organic reactions. II. MINDO [modified intermediate neglect of differential overlap]/2 study of the cyclohexane inversion (1973)
Ab initio prediction of structures, force constants and vibrational frequencies. Saturated three-membered rings cyclopropane, ethylene oxide, and ethyleneimine (1983)
Ground states of molecules. 36. The cyclobutadiene problem and MINDO/3 calculations of molecular vibration frequencies (1977)
Structure of transition states in organic reactions. General theory and an application to the cyclobutene-butadiene isomerization using a semiempirical molecular orbital method (1972)
Ab initio conformational analysis of cyclohexane (1990)
Molecular gradients and hessians implemented in density functional theory (1993)
Ab initio calculation of harmonic force fields and vibrational spectra of the fluoroarsines AsHnF3-n (n = 0-3) and the fluoroarsoranes AsHnF5-n (n = 0-5) (1991)
Nitrogen-nitrogen bond in dinitrogen tetroxide (1983)
Ab initio calculation of harmonic force fields and vibrational spectra for the arsine oxides and sulfides R3AsY (R = H, F; Y = O, S) and related compounds (1990)
Ab initio calculation of harmonic force fields and vibrational spectra for the phosphine oxides and sulfides R3PY (R = H, F, CH3; Y = O, S) (1988)
Veröffentlichungen zu Komornicki, Andrew.
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1
Komornicki, Andrew. Ab initio structure, force constants, and vibrational frequencies of methylsilane and silane
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 106, No. 11 (1984), p. 3114-3118
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1984
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2
Komornicki, Andrew. A theoretical study of propadienone and its isomers propynal and cyclopropenone
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 103, No. 7 (1981), p. 1652-1656
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1981
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3
Komornicki, Andrew. Reaction of acetylene with fulminic acid. The prototype 1,3-dipolar cycloaddition
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 102, No. 6 (1980), p. 1763-1769
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1980
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4
Komornicki, Andrew. Structure of transition states. 4. MINDO/2 study of rearrangements in the C6H10 system
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 98, No. 15 (1976), p. 4553-4561
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1976
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5
Komornicki, Andrew. Structure of transition states. III. MINDO/2 study of the cyclization of 1,3,5-hexatriene to 1,3-cyclohexadiene
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 96, No. 18 (1974), p. 5798-5800
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1974
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6
Komornicki, Andrew. Structure of transition states in organic reactions. II. MINDO [modified intermediate neglect of differential overlap]/2 study of the cyclohexane inversion
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 95, No. 14 (1973), p. 4512-4517
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1973
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7
Komornicki, Andrew. Ab initio prediction of structures, force constants and vibrational frequencies. Saturated three-membered rings cyclopropane, ethylene oxide, and ethyleneimine
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 87, No. 20 (1983), p. 3847-3857
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1983
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8
Dewar, Michael J. S.. Ground states of molecules. 36. The cyclobutadiene problem and MINDO/3 calculations of molecular vibration frequencies
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 99, No. 19 (1977), p. 6174-6179
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1977
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9
McIver, James W.. Structure of transition states in organic reactions. General theory and an application to the cyclobutene-butadiene isomerization using a semiempirical molecular orbital method
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 94, No. 8 (1972), p. 2625-2633
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1972
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10
Dixon, David A.. Ab initio conformational analysis of cyclohexane
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 94, No. 14 (1990), p. 5630-5636
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1990
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11
Komornicki, Andrew., Fitzgerald, George. Molecular gradients and hessians implemented in density functional theory
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 98, No. 2 (1993), p. 1398-1421
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1993
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12
Breidung, Juergen. Ab initio calculation of harmonic force fields and vibrational spectra of the fluoroarsines AsHnF3-n (n = 0-3) and the fluoroarsoranes AsHnF5-n (n = 0-5)
In: Inorganic chemistry. - Washington, DC : American Chemical Society, ISSN 1520-510X, Vol. 30, No. 5 (1991), p. 1067-1073
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1991
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13
Bauschlicher, Charles W.. Nitrogen-nitrogen bond in dinitrogen tetroxide
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 105, No. 4 (1983), p. 745-748
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1983
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14
Schneider, Winfried. Ab initio calculation of harmonic force fields and vibrational spectra for the arsine oxides and sulfides R3AsY (R = H, F; Y = O, S) and related compounds
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 94, No. 7 (1990), p. 2810-2814
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1990
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15
Schneider, Winfried. Ab initio calculation of harmonic force fields and vibrational spectra for the phosphine oxides and sulfides R3PY (R = H, F, CH3; Y = O, S)
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 92, No. 20 (1988), p. 5611-5619
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1988
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16
Breidung, Juergen. Ab initio calculation of harmonic force fields and vibrational spectra for the fluorophosphoranes PHnF5-n (n = 0-5)
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 92, No. 20 (1988), p. 5603-5611
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1988
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17
Komornicki, Andrew., Dixon, David A.. Structure, vibrational spectrum, and energetics of the CH+5 ion. A theoretical investigation
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 86, No. 10 (1987), p. 5625-5634
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1987
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18
King, Harry F.., Komornicki, Andrew. Comment on: Analytic computation of energy derivatives
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 86, No. 2 (1987), p. 1076-1077
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1987
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19
Komornicki, Andrew., Dixon, David A.. Accurate proton affinities: Ab initio proton binding energies for N2, CO, CO2, and CH4
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 97, No. 2 (1992), p. 1087-1094
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1992
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20
King, Harry F.., Komornicki, Andrew. Analytic computation of energy derivatives. Relationships among partial derivatives of a variationally determined function
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 84, No. 10 (1986), p. 5645-5650
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1986