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