Published Work:

 

1.   Baldridge, K.K.; Gordon, M.S. Theoretical Studies of Disilabenzenes.  J. Organomet. Chem. 1984, 271, 269.

2.   Davis, L.P.; Burggraf, L.W.; Baldridge, K.K.; Gordon, M.S. A Theoretical Study of Fluorine Atom and Fluorine Ion Attack on Methane and Silane.  J. Am. Chem. Soc. 1985, 107,  4415.  

3.   Baldridge, K.K.; Johnson, D.J.; Gordon, M.S. The Thermal Decomposition Pathways of Methanethiol and Ethanethiol.  J. Phys. Chem. 1987, 91, 4145.

4.   Baldridge, K.K.; Boatz, J.A.; Koseki, S.; Gordon, M.S. Theoretical Studies of Silicon Chemistry.  Ann. Rev. Phys. Chem. 1987, 38, 211.

5.   Baldridge, K.K.; Gordon, M.S. The  Effect of Substituents on the Electronic Structure of Silabenzene. Organometallics 1988, 7, 144.

6.   Baldridge, K.K.; Gordon, M.S.  Potentially Aromatic Metallocycles. J. Am. Chem. Soc. 1988, 110, 4204.

7.   Garrett, B.C.; Redmon, M.J.; Steckler, R.; Truhlar, D.G.; Baldridge, K.K.; Bartol, D.; Schmidt, M.W.; Gordon, M.S. Algorithms and Accuracy Requirements for Computing Reaction Paths by Method of Steepest Descent.  J. Phys. Chem. 1988, 92, 1476.

8.   Gordon, M.S.; Baldridge, K.K.; Boatz, J.A.; Koseki, S.; Schmidt, M.W. In Silicon Chemistry, J.Y. Corey, E.C. Corey, and P.P. Gaspar, eds., Ellis Horwood Limited:  England, 1988.

9.   Baldridge, K.K.; Gordon, M.S.; Steckler, R.; Truhlar, D.G. Ab Initio Reaction Paths and Direct Dynamics Calculations. J. Phys. Chem. 1989, 93, 5107.

10.  Truong, T.N.; Truhlar, D.G.; Baldridge, K.K.; Gordon, M.S.; Steckler, R.  Transition State Structure, Barrier Height, and Vibrational Frequencies for the Reaction Cl + CH4 -->  CH3 + HCl.  J. Chem. Phys. 1989, 90, 7137.

11.  Gordon, M.S.; Baldridge, K.K.; Bernholdt, D.E.; Bartlett, R.J.  The Transition State and Barrier Heights for the Reaction O(3P) + HCl -> OH + Cl.  Chem. Phys. Lett. 1989, 158, 189.

12.  Schmidt, M.W.; Baldridge, K.K.; Boatz, J.A.; Jensen, J.H., Koseki, S.; Gordon, M.S.; Nguyen, K.A.; Windus, T.L.; Elbert, S.T. General Atomic and Molecular Electronic Structure System (GAMESS), QCPE Bulletin, volume 10, 1990.

13.  Lofthagen, M.; VernonClark, R.; Baldridge, K.K.; Siegel, J.S. Synthesis of Trisoxatricornan and Derivatives. Useful Keystones for the Construction of Rigid Molecular Cavities. J. Org. Chem. 1992, 57, 61.

14.  Nambu, M.; Hardcastle, K.; Baldridge, K.K.; Siegel, J.S. Structure of Centrally Bound angular-(Terphenylene)chromium Tricarbonyl.  J. Am. Chem. Soc. 1992, 114, 369.

15.  Borchardt, A.; Baldridge, K.K., Fuchicello, A.; Kilway, K.; Siegel, J.S. Synthesis and Dynamics of the Corannulene Nucleus. J. Am. Chem. Soc. 1992, 114, 1921.

16.  Jensen, J.; Baldridge, K.K.; Gordon, M.S. Uncatalyzed Peptide Bond Formation in the Gas Phase.  J..Phys. Chem. 1992, 96, 8340.

17. Baldridge, K.K   Parallel Implementation of the Semiempirical Quantum Code, MOPAC.  In Intel Technology Focus, 1992, April, p. 71.

18.  Baldridge, K.K.; Siegel, J.S. Bond Alternation in Triannelated Benzene: Dissection of Cyclic π from "Mills-Nixon" Effects. J.  Am. Chem. Soc. 1992, 114, 9583.

19.  Baldridge, K.K.; Pederson, L. Application of Numerical Methods to Reaction Processes. Pi Mu Epsilon J.  1993, 9, 513.

20.  Baldridge, K.K.  Parallelization of Computational Chemistry Codes on the iPSC/860 and Paragon XP/S.  In Intel Supercomputer Users Group Conference Proceedings, 1993, October, p. 223.

21.  Gange, D.M.; Watson, G.; Baldridge, K.K.; Leary, B.  Finding the Best Fit:  A Novel Approach to Superimposing Molecules.  Chemical Design Automation News, 1993, November/December, p. 32.

22.  Nambu, M.; Baldridge, K.K.; Mohler, D.; Hardcastle, K.; Siegel, J.S. Synthesis, Structure, and Dynamic Stereochemistry of Starphenylenechromium Tricarbonyl Derivatives:  Observation of Facile Metal-Arene Migration and Hindered Metal-Tripod Rotation. J. Am. Chem. Soc. 1993, 115, 6138.

23.  Schmidt, M.W.; Baldridge, K.K.; Boatz, J.A.; Elbert, S.T.; Gordon, M.S.; Jensen, J.H.; Koseki, S.; Matsunaga, N.; Nguyen, K.A.; Su, S.; Windus, T.L. The General Atomic and Molecular Electronic Structure System. J. Comp. Chem. 1993, 14, 1347.

24.  Nicolaou, K.C.; Dai, W.-M.; Hong, Y.P.; Baldridge, K.K.; Siegel, J.S. Molecular Design, Chemical Synthesis, Kinetic Studies, Calculations and Biological Studies, of Novel Enediynes Equipped with Triggering, Detection and Deactivating Devices.  Model Dynamycin A Epoxide and cis-Diol Systems.  J. Am. Chem. Soc. 1993, 115, 7944.

25.  Baldridge, K.K.; Siegel, J.S. Balancing Steric and Electronic Factors in Push-Pull Benzenes:  An Ab Initio Study on Molecular Structure of 1,3,5-Triamino-2,4,6-trinitrobenzene and Related Compounds. J. Am. Chem. Soc. 1993, 115, 10782.

26.  Baldridge, K. K., Fine. R., Hagler, A. The Effects of Solvent Screening In Quantum Mechanical Calculations In Protein Systems. J. Comp. Chem. 1994, 15, 1217.

27.  Frank, N.L.; Baldridge, K.K.; Siegel, J.S.  Synthesis and Characterization of Trisbicyclo[2.1.1]hexabenzene, a Highly Strained Bicylocannelated Benzene. J. Am. Chem. Soc. 1995, 117, 2102.

28.  Battersby, T.R.; Gantzel, P.; Baldridge, K.K.; Siegel, J.S.  Long C-C Single Bonds in Anthracene Dimers:  The Structure of Bi(anthracene-9,10-dimethylene) Photodimer is Redetermined.  Tetrahedron Lett., 1995, 36, 845.  

29.  Baldridge, K. K. Promises and Perils of Parallel Semiempirical Quantum Methods, In Parallel Computing in Computational Chemistry, Tim Mattson, Ed., 1995, Chpt. 8.

30.  Baldridge, K.K.; Jensen, J.H.; Matsunaga, N.; Schmidt, M.W.; Gordon, M.S.; Windus, T.L.; Boatz, J.A.; Cundari, T.  Applications of Parallel GAMESS, In Parallel Computing in Computational Chemistry, Tim Mattson, Ed., 1995, Chpt. 3.

31.  Baldridge, K.K.; Greenberg, J.P.  QMView:  A Computational 3-D Visualization Tool at the Interface Between Molecules and Man.  J. Mol. Graphics  1995, 13, 63.

32.  Kahr, B.; Mitchell, C.; Chance, J.M.; VernonClark, R.; Gantzel, P.; Baldridge, K.K.; Siegel, J.S.  The Central Bond Length in 1,2-Diarylethanes. J. Am. Chem. Soc. 1995, 117, 4479.

33.  Venugopalan, P.; Burgi, H.-B.; Frank, N.L.; Baldridge, K.K.; Siegel, J.S.  The Crystal Structure of a Heptiptycene-Chlorobenzene Clathrate. Tetrahedron Lett. 1995, 36, 2419.

34.  Baldridge, K.K.; Greenberg, J.P.  "QMView:  As a Supramolecular Visualization Tool," In NATO Advanced Research Workshop on Supramolecular Chemistry; Jay S. Siegel, Ed., 1995, p. 169.

35.  Doolen, R.; Simon, J.D.; Baldridge, K.K. Solvent, Isotope, and Substituent Effects on the Bimolecular Electron Transfer Reaction Between Chlorine Oxide and Benzenes. J. Phys. Chem.  1995, 99, 13938.

36.  Burgi, H.-B.; Baldridge, K.K.; Hardcastle, K.; Frank, N.L.; Siegel, J.S.; Ziller, J.  X-ray Diffraction Evidence for a "Cyclohexatriene" Motif in the Molecular Structure of Trisbicyclo[2.1.1]hexabenzene:  Bond Alternation after Mills-Nixon.  Angew. Chem. Int. Ed. Engl. 1995, 34, 1454.

37.  Frank, N.L.; Baldridge, K.K.; Gantzel, P.; Siegel, J.S.  Partial Bond Localization in the Crystal Structure of Trisbicyclo[2.2.1]heptabenzene and its Effect on Cr-Arene Dynamics.  Tetrahedron Lett.  1995, 36, 4389.

38.  Chen, C.-T.; English, R.B.; Gantzel, P.; Baldridge, K.K.; Siegel, J.S.  Synthesis and Structure of the Nanomolecular Multicyclophane "Kuratowskiphane," an Achiral Non-Planar (K3,3) Topological Stereoisomer.  Angew. Chem. Int. Ed. Engl. 1995, 107, 2870.

39.  Baldridge, K.K.; Nystrom, N. A.  GAMESS- Parallel Architecture Performance, In JNNIE:  The Joint NSF-NASA Initiative on Evaluation, 1995, B-51.

40.  Baldridge, K.K., Parallel Implementation of Semiempirical Quantum Methods for the Intel Platforms. J. Math Chem. 1996, 19, 87.

41.  Baldridge, K.K.; Siegel, J.S.  Structure and Dynamics of the Cr(CO)3 Complexes of Triquinacene and Dimethylenecyclobutene by Hartree-Fock and Density Functional Methods.  J. Phys. Chem., 1996, 100,  6111.

42.  Seiders, T.J.; Baldridge, K.K.; Siegel, J.S.  Synthesis and Characterization of the First Corannulene Cyclophane.  J. Am. Chem. Soc.,  1996, 118, 2793.

43.  Mitchell, R.H.; Chen, Y.; Iyer, V.S.; Lau, D.Y.K.; Baldridge, K.K.; Siegel, J.S.  Bond Fixation in a [14]-Annulene:  Synthesis, Characterization, and Ab Initio Computations of Furan Adducts of Dimethyldihydropyrene. J. Am. Chem. Soc., 1996, 118, 2907.

44.  Baldridge, K.K.; Siegel, J.S.  Ab initio Density Functional vs Hartree Fock Predictions for the Structure of [18]-Annulene:  Computational Evidence for Bond Localization and Diminished Ring Currents in Bicycloannelated [18]-Annulenes.  Angew. Chem. Int. Ed. Engl. 1997, 36, 745-748.

45.  Baldridge, K.K; Klamt, A.  First Principles Implementation of Solvent Effects without Outlying Charge Error.  J. Chem. Phys., 1997, 106, 6622.

46.  Arrhenius, G.; Baldridge, K.K.; Richards-Gross, S.; Siegel, J.S.  Glycolonitrile Oligomerization:  Structure of Isolated Oxazolines, Poetnial Heterocycles on the Early Earth. J. Org. Chem., 1997, 62, 5522-5525.

47.  Seiders, T.J.; Baldridge, K.K.; O'Connor, J.M.; Siegel, J.S.  Hexahapto Metal Coordination to Curved Polyaromatic Hydrocarbon Surfaces:  The First Transition Metal Corannulene Complex.  J. Am. Chem. Soc., 1997, 119, 4781-4782.

48.  Baldridge, K.K.; Battersby, T.; VernonClark, Russell; Siegel, J.S.  Does Pi-sigma-pi Through-Bond Coupling Significantly Increase C-C Bond Lengths? J. Am. Chem. Soc., 1997, 119, 7048-7054.

49.  Baldridge, K.K.; Siegel, J.S.  Corannulene-Based Fullerene Fragments C20H10-C50H10:  When Does a Buckybowl become a Buckytube?  Theor. Chem. Acta., 1997, 97, 67-71.

50.  Baldridge, K.; Biggs, B.; Bläser, D.; Boese, R.; Haley, M.M.; Maulitz, A.H.; Siegel, J.S.  X-ray Crystal and Ab Initio Structure of 3-Ethynylcyclopropene:  A Curiously Short Double Bond.  Chem. Comm., 1998, 1137.

51.   Baldridge, K. K.; Siegel, J.S.  The Nature of the Long Bond in 1,1,2,2,-tetraphenyl-3,8-dichloronaptheneocyclobutene. J. Am. Chem. Soc., 1998, 120, 6167.

52.   Baldridge, K.K.; Leahy, J.; Siegel, J.S.  Reinvestigation of s-Allyl Cations:  High Level Ab-Initio Quantum Mechanical Predictions.  Tetrahedron Lett., 1999, 40, 3503.

53.   Baldridge, K.K.; Siegel, J.S.  Correlation of Empirical d(TMS) and Absolute NMR Chemical Shifts Predicted by Ab Initio Computations.  J. Phys. Chem., 1999, 103, 4038-4042.

54.   Baldridge, K.K.; Siegel, J.S.  Canastanes:  Ab Initio Quantum Mechanical Prediction of New Curved Polynuclear Aromatic Hydrocarbon Motif.  J. Am. Chem. Soc., 1999, 121, 5332-5333.

55.   Barnett, L.; Douglas, M.-Ho.; Baldridge, K.K.; Pascal, R. A., Jr.  The Structure of Hexabenzotriphenylene and the Problem of Overcrowded “D3h” Polycyclic Aromatic Compounds.  J. Am. Chem. Soc., 1999, 121, 727-733.

56.   Martin, J.M.L.; Baldridge, K.K.; Lee, T.J. Accurate ab initio anharmonic force field and heat of formation for SiH4, Mol. Phys., 1999, 97, 945-953.

57.   Seiders, T.J.; Baldridge, K.K.; Siegel, J.S.  Synthesis and Quantum Mechanical Structure of sym-Pentamethylcorannulene and Decamethylcorannulene.  J. Am. Chem. Soc., 1999, 121, 7439-7440.

58.   Baldridge, K.K.; O’Connor, J.M; Chen, M.-C.; Siegel, J.S. Envelope-Flip Dynamics in CpCo(diene) Complexes: An Ab Initio Quantum Mechanical Study.  J. Phys. Chem., 1999, 103, 10126-10131.

59.   Chen, Y.-T.; Baldridge, K.K.; Ho, D.M.; Pascal, R.A., Jr.  Interconversion and Reactions of in- and out- Isomers of Triarylphosphine-Containing Cyclophane.  J. Am. Chem. Soc., 1999, 121, 12082-12087.

60.   Bolding, B.; Baldridge, K.K.  Multithreaded Shared Memory Parallel Implementation of the Electronic Structure Code:  GAMESS, Comp. Phys. Comm., 2000, 128, 55-66.

61.   Baldridge, K.K.; Uzan, O.; Martin, J.M.  Silabenzenes:  Structure, Properties, and Aromaticity.  Organometallics., 2000, 19, 1477-1487.

62.   Noy, D.; Yerushalmi, R.; Brumfeld, V.; Ashur, I.; Scheer, H.; Baldridge, K.K.; Scherz, A.  Optical Absorption and Computational Studies of [Ni]-Bacteriochlorophyll-a.  New Insight into Charge Distribution between Metal and Ligands, J. Am. Chem. Soc., 2000, 122, 3937-3944.

63.   Seiders, T.J.; Baldridge, K.K.; Gleiter, R.; Siegel, J.S.  Ionization of Corannulene and 1,6-Dimethylcorannulene:  Photoelectron Spectra, Electrochemistry, Charge Transfer Bands, and ab initio Computations.  Tetrahedron Lett., 2000, 41, 4519.

64.   Baldridge, K.K.; Jonas, V. Implementation and refinement of the modified-conductor-like screening quantum mechanical solvation model at the MP2 level.  J. Chem. Phys., 2000, 113, 7511-7518.

65.   Baldridge, K.K.; Jonas, V.; Bain, A. Ground State Gas and Solution Phase Conformational Dynamics of Polar Processes:  Furfural systems. J. Chem. Phys., 2000, 113, 7519-7529.

66.   Baldridge, K.K.; Gregersen, L.; Siegel, J.S.  Ab Initio Computational Study of Environmentally Harmful Gasoline Additives:  Methyl-Tert-Butyl-Ether (MTBE) and Analogues, J. Phys. Chem., 2000, 104, 11106

67.   Gross, L.A.; Baird, G.S.; Hoffman, R.C.; Baldridge, K.K.; Tsien, R.Y.  The Structure of the Chromophore within DsRed, a Red Fluorescent Protein from Coral, PNAS, 2000, 97, 11990

68.   Steffens, R.J.; Baldridge, K.K.; Siegel, J.S.  Synthesis and Properties of 2,3-Dihydro-1H-corannuleneo[2,3-cd]pyridine (=2,3-Dihydro-1H-dibenzo[1,10:6,7]fluorantheno[3,4-cd]pyridine) Derivatives:  Heterocyclic peri-Annelated Corannulenes, Helv. Chim. Acta, 2000, 83, 1-11.

69.   Seiders, T.J.; Baldridge, K.K.; Siegel, J.S.  “Baskets, Covered Baskets, and Basket Balls:  Corannulene Based Cylcophanes as Fullerene Mimics,” Tetrahedron, 2001, 3737-3742.

70.   Seiders, T.J.; Baldridge, K.K.; Grube, G.H.; Siegel, J.S.  Structure/Energy Correlation of Bowl Depth and Inversion Barrier in Corannulene Derivatives:  Combined Experimental, and Quantum Mechanical Analysis.  J. Am. Chem. Soc., 2001, 123, 517-525.

71.   Baldridge, K.K.; Siegel, J.S.  Ab Initio Quantum Mechanical Prediction of Planar Delocalized Cyclooctatetraene:  A New Target for Synthesis., J. Am. Chem. Soc., 2001, 123, 1755.

72.   Baldridge, K.K.; Siegel, J.S. Directing Power of Cyclobutenoid Annelations on the Double Bonds of Cyclooctatetraene:  Ring Strain vs Resonance Effects, J. Am. Chem. Soc., 2002, accepted.

73.   Yerushalmil R.; Noy, D.; Baldridge, K. K.; Scherz, A.  Molecular Potentiometer – Following Charge Flow between Molecules.  J. Am. Chem. Soc., 2002, accepted.

74.   Keller Gold, A.; Baker, K.; Baldridge, K.; Le Meur, J-Y Title: Building FLOW: Federating Libraries on the Web.  Joint Conf. On Digital Libraries, 2002, accepted.

75.   O’Connor, J.M.; Donovan-Merkert, B.T.; Baldridge, K.K.; Lee, L. I.; Closson, A.; Fandrick, D.; Tran, T.; Bunker, K.; Fouzi, M.; Gantzel, P.  “Metal-Enediyne Complexes:  Ring Strain Effects on Oxidation Potential,” J. Am. Chem. Soc., submitted.

76.   Baldridge, K.K.; Brumer, Y.; Brumer, P.; Shapiro, M.  Conformational Dynamics of the Hydrogen Exchange Reaction between Formaldehyde and Methanol.  J. Phys. Chem., submitted.

77.   Cozzi, F.; Annunziata, R.; Benaglia, M.; cinquini, M.; Raimondi, L.; Baldridge, K.K.; Siegel, J.S.  “ Through –Space Interactions between Face-to-face, Center-to-edge Oriented Arenes:  Importance of Polar Effects.    Submitted.

78.   Jimenez, R.; Salazar, G.; Baldridge, K.K.; Romesberg, F.  “Flexibility and Molecular Recognition in the Immune System,”  PNAS, submitted.

79.   Brumer, Y.; Shapiro, M.; Brumer, P.; Baldridge, K. K.*  “Controlled Alcohol-Ketone Interconversion by Di-Hydrogen Transfer:  An ab-initio Study od the Methanol-Formaldehyde Complex,”  J. Phys. Chem., accepted.

80.   Baldridge, K. K.*; Greenberg, J .P.; Elbert, S.; Papadopoulos, P.; Mock, S.  “QMView and GAMESS:  Integration into the World Wide Computational Grid,”  SC2002 Conf. Proc., submitted.

81.   Gregersen, L.; Baldridge, K.K.  “Solvation Methods Developments from First Principles:  Comparison of Outlying Charge Models.”  manuscript in preparation.

82.   Sagle, L.; Jimenez, R.; Baldridge, K. K.; Romesberg, F. “Computational and Experimental Observation of Protein Vibrations in Cytochrome c.”  manuscript in preparation.

83.   Kobyashi, C.; Baldridge, K. K.; O’nuchic, J.  “Greens Function Analysis of Protein Pathways”, manuscript in preparation.

84.   Mello, J. V.; Baldridge, K. K.; Finney, N. S.  “Dual-Signalling Fluorescent Chromosensors:  Experimental and Theoretical Studies,” manuscript in preparation