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Lawrence J. Schaad - Publications

Affiliations: 
1961-2009 Chemistry Vanderbilt University, Nashville, TN 
Area:
theoretical chemistry
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66 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2003 Wannere CS, Moran D, Allinger NL, Hess BA, Schaad LJ, Schleyer Pv. On the stability of large [4n]annulenes. Organic Letters. 5: 2983-6. PMID 12916961 DOI: 10.1021/Ol034979F  0.305
2002 Hess BA, Schaad LJ. Aromaticity of butalene and its homologues. Organic Letters. 4: 735-6. PMID 11869114 DOI: 10.1021/Ol017191A  0.341
2000 Hess BA, Schaad LJ. Density functional theory and the computation of vibrational spectra of reactive organic species Molecular Physics. 98: 1107-1115. DOI: 10.1080/00268970050080474  0.347
1995 Olson LP, Li Y, Houk KN, Kresge AJ, Schaad LJ. Theoretical analysis of secondary kinetic isotope effects in C-N rotation of amides Journal of the American Chemical Society. 117: 2992-2997.  0.465
1994 Maier G, Preiss T, Reisenauer HP, Hess BA, Schaad LJ. Small Rings. Part 81. Chlorinated Cyclopropenylidenes, Vinylidenecarbenes, and Propargylenes: Identification by Matrix Isolation Spectroscopy Journal of the American Chemical Society. 116: 2014-2018. DOI: 10.1021/Ja00084A047  0.372
1994 Maier G, Jürgen D, Tross R, Reisenauer HP, Hess BA, Schaad LJ. Detection of trimethylenemethane by IR spectroscopy:result of the photoisomerization of methylenecyclopropane in a halogen-doped xenon matrix1 1 Small Rings, Part 84, For Part 83, see Ref. [1]. Chemical Physics. 189: 383-399. DOI: 10.1016/0301-0104(94)00266-5  0.389
1993 Maier G, Schmidt C, Reisenauer HP, Endlein E, Becker D, Eckwert J, Andes Jr. BH, Schaad LJ. Blausäure-N-methylid: Darstellung, spektroskopische Eigenschaften und seine Beziehung zu anderen C2H3N-Isomeren Chemische Berichte. 126: 2337-2352. DOI: 10.1002/Cber.19931261024  0.35
1991 Schaad LJ, Gutman I, Hess BA, Hu J. Ab initio calculation of secondary deuterium isotope ratios in the formation of diketene Journal of the American Chemical Society. 113: 5200-5203. DOI: 10.1021/Ja00014A009  0.364
1991 Hu J, Schaad LJ, Hess BA. Ab initio study of the structure and infrared spectrum of the 1:1 adduct of silicon tetrafluoride and ammonia Journal of the American Chemical Society. 113: 1463-1464. DOI: 10.1021/Ja00004A085  0.343
1991 Skancke A, Schaad LJ, Hess BA. The rearrangement of fluoromethylenecyclopropane Journal of Molecular Structure: Theochem. 227: 311-320. DOI: 10.1016/0166-1280(91)85294-H  0.303
1991 Maier G, Flögel U, Reisenauer HP, Hess AB, Schaad LJ. HCl‐Abspaltung aus Ethansulfenylchlorid und Chlordimethylsulfid Chemische Berichte. 124: 2609-2612. DOI: 10.1002/Cber.19911241134  0.319
1991 Maier G, Flögel U, Reisenauer HP, Andes Hess B, Schaad LJ. Photoisomerisierung von Halogendimethylsulfiden Chemische Berichte. 124: 2603-2607. DOI: 10.1002/Cber.19911241133  0.339
1990 Čársky P, Špirko V, Hess BA, Schaad LJ. Variational calculations on the Ag vibrational states, the automerization, and the predicted Raman spectrum of cyclobutadiene Journal of Chemical Physics. 92: 6069-6076. DOI: 10.1063/1.458379  0.374
1990 Carsky P, Spirko V, Hess BA, Schaad LJ. Ab initio calculations of vibrational spectra of nonrigid molecules The Journal of Physical Chemistry. 94: 5493-5496. DOI: 10.1021/J100377A014  0.371
1990 Čársky P, Špirko V, Hess BA, Schaad LJ. Ab initio calculations of vibrational spectra of nonrigid molecules Journal of Physical Chemistry. 94: 5493-5496.  0.301
1989 Maier G, Reisenauer HP, Schwab W, Čársky P, Špirko V, Hess BA, Schaad LJ. Propargylene: A C3H2 isomer with unusual bonding Journal of Chemical Physics. 91: 4763-4773. DOI: 10.1063/1.456765  0.447
1989 Maier G, Reisenauer HP, Hu J, Hess BA, Schaad LJ. Photoisomerisierung von tetrachlormethan in einer argon-matrix Tetrahedron Letters. 30: 4105-4108. DOI: 10.1016/S0040-4039(00)99333-X  0.344
1989 Skancke A, Schaad LJ, Hess BA. Rearrangement of fluorinated methylenecyclopropane Journal of Fluorine Chemistry. 45: 129. DOI: 10.1016/S0022-1139(00)84501-7  0.312
1989 Teles JH, Maier G, Hess BA, Schaad LJ. Infrared Spectra and Photochemistry of Isodiazene and Its Deuterated Isotopomers Chemische Berichte. 122: 749-752. DOI: 10.1002/Cber.19891220424  0.395
1988 Hess BA, Hu J, Schaad LJ, Čársky P. The computation of vibrational spectra of triplet species Collection of Czechoslovak Chemical Communications. 53: 1981-1988. DOI: 10.1135/Cccc19881981  0.319
1988 Skancke A, Schaad LJ, Hess BA. Location of the transition structure for a concerted pathway in the methylenecyclopropane rearrangement Journal of the American Chemical Society. 110: 5315-5316. DOI: 10.1021/Ja00224A013  0.303
1988 Michalska D, Schaad LJ, C̆arsky P, Hess BA, Ewig CS. Basis set effects and the choice of reference geometry in ab initio calculations of vibrational spectra Journal of Computational Chemistry. 9: 495-504. DOI: 10.1002/Jcc.540090508  0.348
1987 Polavarapu PL, Hess BA, Schaad LJ, Henderson DO, Fontana LP, Smith HE, Nafie LA, Freedman TB, Zuk WM. Vibrational spectra of methylthiirane The Journal of Chemical Physics. 86: 1140-1146. DOI: 10.1063/1.452257  0.376
1987 Hess BA, Allen WD, Michalska D, Schaad LJ, Schaefer HF. An ab initio study of the vibrational spectrum of bicyclo[1.1.0]but-1(3)-ene Journal of the American Chemical Society. 109: 1615-1621. DOI: 10.1021/Ja00240A002  0.382
1987 Michalska D, Chojnacki H, Hess BA, Schaad LJ. Ab initio second-order Møller-Plesset calculation of the vibrational spectra of C4 clusters Chemical Physics Letters. 141: 376-379. DOI: 10.1016/0009-2614(87)85043-1  0.361
1986 Hess B, Ewig C, Schaad L. Additions and Corrections - An ab Initio Study of Cyclobutadiene Dianion and Dication. Journal of Organic Chemistry. 51: 4326-4326. DOI: 10.1021/Jo00372A610  0.367
1986 Hess BA, Schaad LJ, Carsky P, Zahradnik R. Ab initio calculations of vibrational spectra and their use in the identification of unusual molecules Chemical Reviews. 86: 709-730. DOI: 10.1021/Cr00074A004  0.402
1986 Allen WD, Bertie JE, Falk MV, Hess BA, Mast GB, Othen DA, Schaad LJ, Schaefer HF. The experimental vibrational spectra, vibrational assignment, and normal coordinate analysis of thiirane‐h4and ‐d4andcis‐ andtrans‐1,2‐dideuteriothiirane:Abinitiotheoretical IR spectra of thiirane, thiirene, and isotopically substituted derivatives The Journal of Chemical Physics. 84: 4211-4227. DOI: 10.1002/Chin.198631046  0.369
1985 Schaad LJ, Ewig CS, Hess BA, Michalska D. The calculation of infrared intensities The Journal of Chemical Physics. 83: 5348-5349. DOI: 10.1063/1.449702  0.349
1985 Hess BA, Schaad LJ. Ab initio second-order Moeller-Plesset calculation of the vibrational spectrum of tetrahedrane Journal of the American Chemical Society. 107: 865-866. DOI: 10.1021/Ja00290A022  0.338
1985 Hess BA, Ewig CS, Schaad LJ. An ab initio study of the cyclobutadiene dianion and dication Journal of Organic Chemistry. 50: 5869-5871. DOI: 10.1002/Chin.198629131  0.39
1985 Hess BA, Schaad LJ. Ab initio second-order Møller-Plesset calculation of the vibrational spectrum of tetrahedrane Journal of the American Chemical Society. 107: 865-866. DOI: 10.1002/Chin.198527041  0.394
1984 Polavarapu PL, Hess BA, Schaad LJ. Vibrational spectra of epoxypropane The Journal of Chemical Physics. 82: 1705-1710. DOI: 10.1063/1.448403  0.406
1984 Schaad LJ, Hess BA, Schwartz ME. Total and orbital SCF energies in molecules Journal of Chemical Physics. 80: 5861-5862. DOI: 10.1063/1.446614  0.353
1984 Hess, Jr. B, Schaad L, Polavarapu P. Additions and Corrections - Ab Initio Theoretical Frequencies and Intensities in the Interpretation of Infrared Spectra Journal of the American Chemical Society. 106: 8330-8330. DOI: 10.1021/Ja00338A601  0.357
1984 Hess BA, Schaad LJ, Polavarapu PL. Ab initio theoretical frequencies and intensities in the interpretation of infrared spectra Journal of the American Chemical Society. 106: 4348-4352. DOI: 10.1021/Ja00328A008  0.346
1984 Schaad LJ, Hess BA, Carsky P, Zahradnik R. Ab initio studies on the ground state potential surface and vibrational spectra of NSF and SNF Inorganic Chemistry. 23: 2428-2430. DOI: 10.1021/Ic00184A014  0.382
1984 Hess BA, Schaad LJ, Čársky P. Ab initio calculations on the structure of the cyclopropenyl anion Tetrahedron Letters. 25: 4721-4724. DOI: 10.1016/S0040-4039(01)81502-1  0.388
1984 Hess BA, Schaad LJ, Polavarapu PL. Ab initio theoretical frequencies and intensities in the interpretation of infrared spectra Journal of the American Chemical Society. 106: 4348-4352. DOI: 10.1002/Chin.198446045  0.352
1984 Schaad LJ, Andes Hess B, Cársky P, Zahradník R. Ab initio studies on the ground-state potential surface and vibrational spectra of NSF and SNF Inorganic Chemistry. 23: 2428-2430. DOI: 10.1002/Chin.198443002  0.351
1983 Hess BA, Carsky P, Schaad LJ. Ab initio second-order Moller-Plesset calculation of the vibrational spectra of cyclobutadiene and its isotopic derivatives Journal of the American Chemical Society. 105: 695-701. DOI: 10.1021/Ja00342A003  0.396
1983 Carsky P, Hess BA, Schaad LJ. Ab initio study of the structures and vibrational spectra of the Hueckel 4n heterocycles azirine, oxirene and thiirene Journal of the American Chemical Society. 105: 396-402. DOI: 10.1021/Ja00341A017  0.388
1983 Hess BA, Schaad LJ, Ewig CS, Čársky P. Ab initio studies on calicene Journal of Computational Chemistry. 4: 53-57. DOI: 10.1002/Jcc.540040109  0.315
1983 Hess BA, Schaad LJ. Ab initio calculation of resonance energies. Benzene and cyclobutadiene Journal of the American Chemical Society. 105: 7500-7505. DOI: 10.1002/Chin.198414053  0.383
1981 Bates RB, Hess BA, Ogle CA, Schaad LJ. Delocalized dicarbanions and higher delocalized carbanions Journal of the American Chemical Society. 103: 5052-5058. DOI: 10.1021/Ja00407A016  0.369
1981 Hess BA, Schaad LJ, Herndon WC, Biermann D, Schmidt W. Diels-alder reactivity of polycyclic aromatic hydrocarbons-5. Theoretical correlations Tetrahedron. 37: 2983-2987. DOI: 10.1016/S0040-4020(01)98911-2  0.315
1980 Schaad L, Hess B, Ewig C. Additions and Corrections - Calculated Infrared and Raman Spectra of the1Ag Ground States of Rectangular Cyclobutadiene and Tetradeuteriocyclobutadiene Journal of the American Chemical Society. 102: 2512-2513. DOI: 10.1021/Ja00527A601  0.369
1980 Hess BA, Schaad LJ, Ewig CS. An ab initio SCF study of the structure and vibrational spectrum of thiirene Journal of the American Chemical Society. 102: 2507-2508. DOI: 10.1021/Ja00527A085  0.386
1980 Schaad LJ, Hess BAJ. On the Energy Additivity of the Acyclic Polyene Reference Structure for Aromaticity Israel Journal of Chemistry. 20: 281-287. DOI: 10.1002/Ijch.198000084  0.303
1980 Hess BAJ, Schaad LJ, Ewig CS. An ab initio SCF study of the structure and vibrational spectrum of thiirene Cheminform. 11. DOI: 10.1002/Chin.198028046  0.386
1979 Schaad LJ, Hess BA, Ewig CS. Calculated infrared and Raman spectra of the 1Ag ground states of rectangular cyclobutadiene and tetradeuteriocyclobutadiene Journal of the American Chemical Society. 101: 2281-2283. DOI: 10.1021/Ja00503A005  0.343
1977 Hess BA, Schaad LJ. Correlation between resonance energies per π electron and Sondheimer's rates of formation of macrocyclic annulenes Journal of the Chemical Society, Chemical Communications. 243-244. DOI: 10.1039/C39770000243  0.323
1977 Hess BA, Schaad LJ, Reinhoudt DN. The stabilization of thiepin by substitution Tetrahedron. 33: 2683-2685. DOI: 10.1016/0040-4020(77)80289-5  0.312
1975 Hess BA, Schaad LJ, Holyoke CW. The aromaticity of heterocycles containing the imine nitrogen Tetrahedron. 31: 295-298. DOI: 10.1016/0040-4020(75)80036-6  0.302
1973 Hess BAJ, Schaad LJ. Hueckel molecular orbital .pi.-resonance energies. Heterocycles containing divalent sulfur Journal of the American Chemical Society. 95: 3907-3912. DOI: 10.1021/Ja00793A013  0.323
1973 Hess BA, Schaad LJ, holyoke CW. on the Aromaticity of Heterocycles Containing the Amine Nitrogen or the Ether Oxygen. Tetrahedron. 29: 3462. DOI: 10.1016/S0040-4020(01)93812-8  0.365
1973 Absar I, Schaad LJ, Van Wazer JR. An ab initio LCAO-MO-SCF study of the electronic structure of phosphirane and thiirane Theoretica Chimica Acta. 29: 173-181. DOI: 10.1007/Bf00529440  0.305
1973 Absar I, Schaad LJ, Wazer JRV. Ab Initio Lcao-Mo-Scf-Untersuchung Der Elektronenstruktur Von Phosphiran Und Thiiran Cheminform. 4. DOI: 10.1002/Chin.197324325  0.352
1972 Schaad LJ, Hess BA. Hueckel molecular orbital .pi.-resonance energies. Question of the .sigma. structure Journal of the American Chemical Society. 94: 3068-3074. DOI: 10.1021/Ja00764A030  0.331
1971 Hess BA, Schaad LJ. Hueckel molecular orbital .pi. resonance energies. Nonalternant hydrocarbons Journal of Organic Chemistry. 36: 3418-3423. DOI: 10.1021/Jo00821A032  0.316
1971 Hess BA, Schaad LJ. Hueckel molecular orbital .pi. resonance energies. Benzenoid hydrocarbons Journal of the American Chemical Society. 93: 2413-2416. DOI: 10.1021/Ja00739A008  0.317
1971 Schaad LJ, Thomas IL. Valence bond functions for the hydrogen molecule Theoretica Chimica Acta. 21: 115-126. DOI: 10.1007/Bf00530209  0.31
1969 Schaad LJ, Burnelle LA, Dressler KP. The excited states of allene Theoretica Chimica Acta. 15: 91-99. DOI: 10.1007/Bf00528245  0.314
1967 Schwartz ME, Schaad LJ. Ab initio studies of small molecules using 1s Gaussian basis functions. I. Exploratory calculations The Journal of Chemical Physics. 46: 4112-4120. DOI: 10.1063/1.1840493  0.34
1967 Schwartz ME, Schaad LJ. Ab initio studies of small molecules using 1s Gaussian basis functions. II. H3 + The Journal of Chemical Physics. 47: 5325-5334. DOI: 10.1063/1.1701797  0.313
1967 Williams DR, Schaad LJ, Murrell JN. Deviations from Pairwise Additivity in Intermolecular Potentials Journal of Chemical Physics. 47: 4916-4922. DOI: 10.1063/1.1701740  0.325
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