PUBLICATIONS
Publications
(Graduate School):
1
-
"A Molecular Orbital Investigation of the Dissymmetry in Side-On
Bonded Dioxygen Complexes;" T. R. Cundari, R. S. Drago, M. C. Zerner Inorg.
Chem. 1988, 26, 4239.
2
-
"Structural and Energetic Analysis of Gas-Phase Ammonium Ions with
Relevance to the 'Anomalous' Order in Amine Basicities;" T. R. Cundari, D.
E. Ferris, R. S. Drago J. Org. Chem. 1989,
54, 1042-1047.
3
-
"Ru-Oxo Catalyzed Epoxidations and the Woodward-Hoffmann
Rules;" T. R. Cundari, R. S. Drago Intern. J. Quantum Chem. 1989,
36, 773-790.
4
-
"A Molecular Orbital Investigation of Ru-Oxo Catalyzed Alcohol
Oxidations;" T. R. Cundari, R. S. Drago Intern. J. Quantum Chem., Proc.
1989 Sanibel Symp. 1989, 23,
489-499.
5
-
"Utility of the Semi-Empirical INDO/1 Method for the Calculation of
the Geometries of Second-Row Transition Metal Species;" W. P. Anderson, T.
R. Cundari, R. S. Drago, M. C. Zerner Inorg. Chem. 1990,
29, 1-3 (communication).
6
-
"Molecular Orbital Investigation of Ru-Oxo Catalyzed Epoxidations;"
T. R. Cundari, R. S. Drago Inorg. Chem. 1990,
29, 487-497.
7
-
"Molecular Orbital Investigation of the Oxidation of Olefins by Cis-
and Trans-Ruthenium(VI)-Dioxo Complexes;"
T. R. Cundari, R. S. Drago Inorg. Chem. 1990,
29, 2303-2308.
8
-
"Oxidation of Alcohols by Six-Coordinate Ru(IV)-Oxo Complexes;"
T. R. Cundari, R. S. Drago Inorg. Chem. 1990,
29, 3904-3907.
9
-
"Alkane Hydroxylations;" T. R. Cundari, R. S. Drago Intern.
J. Quantum Chem., Proc. 1990 Sanibel Symp. 1990,
24, 665-678.
10
-
"An Intermediate Neglect of Differential Overlap Model for Second
Row Transition Metal Species;" W. P. Anderson, T. R. Cundari, M. C. Zerner Intern.
J. Quantum Chem. 1991, 39,
31- 45.
Publications
(Post-Doctoral Work):
11
-
"Principal Resonance Contributors to High-Valent, Transition-Metal
Alkylidene Complexes;" T. R. Cundari, M. S. Gordon
J. Am. Chem. Soc. 1991,
113, 5231-5243.
12
-
"Theoretical Investigations of Olefin Metathesis Catalysts;" T.
R. Cundari, M. S. Gordon Organometallics 1992,
11, 55-63.
13
-
"A Comparative Study of the Bonding in Heteroatom Analogues of
Benzene;" M. W. Schmidt, N. Matsunaga, T. R. Cundari, M. S. Gordon Theor.
Chim. Acta 1992, 83,
57-68 (invited).
14
-
"The Nature of the Transition Metal-Silicon Double Bond;" T. R.
Cundari, M. S. Gordon J. Phys. Chem. 1992,
96, 631-636.
15
-
"Further Investigations of High-Valent, Transition Metal Alkylidene
Complexes;" T. R. Cundari, M. S. Gordon J. Am. Chem. Soc. 1992,
114, 539-548.
16
-
"Strategies for Designing High-Valent, Transition Metal Silylidene
Ligands;" T. R. Cundari; M. S. Gordon Organometallics 1992,
11, 3122-3129.
17
-
"The Electronic Structure of Transition Metal Disilene
Complexes;" T. R. Cundari; M. S. Gordon, "Recent Advances in
Computational Silicon Chemistry" special issue of J. Mol. Struct. 1994,
313, 47-54 (invited).
Publications:
18
-
"The Activation and Elimination of H2
by Zr Complexes;" T. R. Cundari Intern. J. Quantum Chem., Proc. Sanibel
Symp. 1992, 26, 793-806.
19
-
"Transition Metal Imido Complexes;" T. R. Cundari J. Am.
Chem. Soc. 1992, 114, 7879-7888.
20
-
"Methane Activation by Group IVB Imido Complexes;" T. R.
Cundari J. Am. Chem. Soc. 1992,
114, 10557-10663.
21
-
"Effective Core Potential Methods for the Lanthanides;" T. R.
Cundari; W. J. Stevens J. Chem. Phys. 1993,
98, 5555-5565.
22
-
"A Structural and Computational Study of
Tetraaqua[2,6-Diacetylpyridine bis(semicarbazone)] gadolinium(III) trinitrate;"
S. O. Sommerer; B. L. Westcott; T. R. Cundari; J. Krause Inorg. Chem. Acta
1993, 209, 101 - 104
(communication).
23
-
"Small Molecule Elimination from Group IVB Amido Complexes;" T.
R. Cundari; M. S. Gordon J. Am. Chem. Soc. 1993,
115, 4210 - 4217.
24
-
"Methane Adducts of d0,
Transition Metal Complexes;" T. R. Cundari Organometallics 1993,
12, 1998 - 2000 (communication).
25
-
"Effective Core Potential Study of Transition and Lanthanide Metal
Catalyzed Hydrogen Exchange;" T. R. Cundari; S. O. Sommerer; W. J. Stevens Chem.
Phys. 1993, 178, 235 -
243.
26
-
"C-H Activation by a d2 W-imido
Complex: Comparison of [2+2] and Oxidative Addition Pathways;" T. R.
Cundari Organometallics 1993, 12,
4971 - 4978.
27
-
"The Reactions of Co+ (3F-d8)
with H2 and CH4;”
N. Koga, J. Musaev, K. Morokuma, T. R. Cundari, K. A. Nguyen; M. S. Gordon J.
Phys. Chem. 1993, 97,
11435 - 11444.
28
-
"Calculation of a Methane C-H Oxidative Addition Trajectory:
Comparison to Experiment and Methane Activation by High-Valent Complexes.;"
T. R. Cundari J. Am. Chem. Soc. 1994,
116, 340 - 347.
29
-
"Rhenium-Oxo-Bis(acetylene) Anions: Structure, Properties, and
Electronic Structure. Comparison of
Re-O Bonding with That in Other Rhenium-Oxo Complexes;" T. R. Cundari; S.
C. Critchlow; R. R. Conry; E. Spaltenstein; K. A. Hall; S. Tahmassebi, J. M.
Mayer Organometallics 1994, 13,
322 - 331.
30
-
"An Effective Core Potential Study of Transition Metal Chalcogenides.
Part I. Molecular Structure;" M.
T. Benson, T. R. Cundari, S. J. Lim, H. D. Nguyen, K. Pierce-Beaver J. Am.
Chem. Soc. 1994, 116, 3955
- 3966.
31
-
"Effective Core Potential Study of Multiply Bonded Transition Metal
Complexes of the Heavier Main Group Elements;" M. T. Benson, T. R. Cundari,
Y. Li, L. A. Strohecker Intern. J. Quantum Chem., Proc. Sanibel Symp. 1994,
28, 181 - 194.
32
-
"Quantum Modeling of Lanthanide Complexes on Parallel
Supercomputers;" T. R. Cundari; L. A. Strohecker Proc. 1994 Scalable
High Performance Computing Conference - 1994,
710 - 717.
33
-
"Methane Activation by Group VB Bis(Imido) Complexes;" T. R.
Cundari Organometallics 1994,
13, 2987 - 2994.
34
-
"Effective Core Potential Studies of Transition Metal
Chemistry;" T. R. Cundari; M. S. Gordon Coord. Chem. Rev. 1996,
147, 87 - 115.
35
-
"Applications of Parallel GAMESS;" K. K. Baldridge; J. A. Boatz;
T. R. Cundari; M. S. Gordon; J. H. Jensen; N. Matsunaga, M. W. Schmidt, T. L.
Windus. American Chemical Society Symposium Series 592, Mattson, T.
G. (Ed.), ACS: Washington, D. C., 1995,
chapter 3 (invited).
36.
"Effects of "p-Loading"
in Technetium tris(Imido) Complexes;" J. C. Bryan; A. K. Burrell; M. T.
Benson; T. R. Cundari; J. Barrera; K. A. Hall in "Technetium in Chemistry
and Nuclear Medicine," M. Nicolini, G. Bandoli and U. Mazzi (Eds.) SGE
Ditoriali, Padova, 1995.
37
-
"Bonding and Structure of Heavily p-loaded
Complexes;" M. T. Benson; J. C. Bryan, A. K. Burrell, T. R. Cundari Inorg.
Chem. 1995, 34, 2348 -
2355.
38
-
"H2 Elimination and Activation by Group IVA-Group IVB
Complexes;" T. R. Cundari; Y. Li Int. J. Quantum Chem. 1995,
55, 315 - 328.
39
-
"Effective Core Potential Methods for the Lanthanides: The
Trihalides;" T. R. Cundari, S. O. Sommerer, L. A. Strohecker, L. Tippett J.
Chem. Phys. 1995, 103,
7058 - 7063.
40
-
"Methane Activation by Tris(Imido) Complexes: The Effect of Metal,
Charge and d Orbital Occupation;" M. T. Benson; T. R. Cundari; E. W. Moody
"Aspects of C-H Activation" special issue of J. Organomet. Chem.
(Crabtree, R. H., Ed.) 1995, 504,
1 - 13 (invited).
41
-
"Effective Core Potential Approaches to the Chemistry of the Heavier
Elements;" M. T. Benson, T. R. Cundari, M. L. Lutz, S. O. Sommerer
"Reviews in Computational Chemistry;" D. Boyd; K. Lipkowitz (Eds.) 1996, 8, 145 - 202 (invited).
42
-
"Computer Aided Design of Metallopharmaceuticals: A Molecular
Mechanics Force Field for Gadolinium Complexes;" T. R. Cundari; E. W.
Moody, S. O. Sommerer Inorg. Chem. 1995,
34, 5989 - 5999.
43
-
"Decomposition Pathways for a Model TiN Chemical Vapor Deposition
Precursor;" T. R. Cundari; J. M. Morse Chem. Mater 1996,
8, 189 - 196.
44
-
"Substituent Effects on Methane Activation and Elimination by High-Valent
Zr Complexes;" T. R. Cundari, S. Curtiss Intern. J. Quantum Chem. 1996, 60, 779 - 788.
45
-
"X-ray Diffraction without X-rays: Modern Approaches to
Organometallic Chemistry;" ACA Transaction Symposium - T. R. Cundari,
E. S. Ignarra, E. W. Moody, P. D. Raby, S. O. Sommerer 1995,
31, 23 - 30 (invited).
46.
-
"Activation and Elimination of Methane and Larger
Hydrocarbons;" T. R. Cundari, N. Matsunaga, E. W. Moody J. Phys. Chem.
1996, 100, 6475 - 6483.
47
-
"A Molecular Mechanics Force Field for Platinum(II) Coordination
Complexes;" T. R. Cundari, W. Fu, E. W. Moody, L. L. Slavin, L. A. Snyder,
S. O. Sommerer; T. R. Klinckman J. Phys. Chem. 1996,
100, 18057 - 18064.
48
-
"Catalytic Alkane Dehydrogenation;" M. T. Benson; T. R. Cundari
in "Metal Hydrogen Bonding" special issue of Inorg. Chim. Acta
(U. Bellucco, Ed.) 1997, 259,
91 - 100 (invited).
49
-
"A Comparison of Neural Networks and Quantum Mechanics for Inorganic
Systems;" T. R. Cundari, E. W. Moody J. Chem. Info. Comput. Sci. 1997,
37, 871 - 875.
50
-
"Conformational Analysis of Platinum Antitumor Drugs;" T. R.
Cundari, W. Fu J. Mol. Struct. (THEOCHEM) 1998,
425, 51 - 60.
51
-
"Methane Activation by Mercury(II) Complexes;" T. R. Cundari,
A. Yoshikawa J. Comp. Chem. 1998,
19, 902 - 908.
52
-
"Synthesis, Structure, Computational Studies and Magnetic Properties
of a Ten-Coordinate Gadolinium Complex;" M. T. Benson, T. R. Cundari, L. C.
Saunders, S. O. Sommerer Inorg. Chim. Acta 1997,
258, 127 - 130 (communication).
53
-
"Electrostatic-Covalent Model Parameters for Molecular
Modeling;" T. R. Cundari, R. S. Drago, in Computational Thermochemistry,
American Chemical Society Symposium Series, K. K. Irikura; D. J. Frurip (Eds.),
ACS: Washington, D. C., 1997, pp. 105 - 118 (invited).
54
-
"Theoretical Estimation of Vibrational Frequencies Involving
Transition Metal Compounds;" T. R. Cundari, P. D. Raby J. Phys. Chem. A
1997, 101, 5783 - 5788.
55
-
"Quantum Modeling of the Chemical Vapor Deposition of Transition
Metal Materials;" T. R. Cundari, S. O. Sommerer Advanced Materials 1997,
9, 183 - 192.
56-
"Reaction Pathways for Model II-VI Precursors.
A Computational Study;" T. R. Cundari , W. Fu
Intern. J. Quantum Chem. 1999,
71, 47 - 56.
57
-
"Molecular Modeling of Vanadium Peroxides;" T. R. Cundari, L.
L. Sisterhen, C. L. Stylianopoulos Inorg. Chem. 1997,
36, 4029 - 4034.
58
-
"Late Transition Metal Multiple Bonding.
Platinum Phosphinidenes and Ruthenium Alkylidenes;" M T. Benson, T.
R. Cundari Intern. J. Quantum Chem. 1997,
65, 987 - 996.
59
-
"Molecular Modeling of Vanadium Oxo Complexes.
A Comparison of Quantum and Classical Methods;" T. R. Cundari, L. C.
Saunders, L. L. Sisterhen J. Phys. Chem. 1998,
102, 997 - 1004.
60
-
"Prediction of Bond Dissociation Energies using Neural Network,
Statistical, and Quantum Mechanical Approaches;" T. R. Cundari, E. W. Moody
J. Mol. Struct. (THEOCHEM) 1998,
425, 43 - 50.
61
-
"Ligand and Substituent Effects in Methane Activation by Mercury(II)
Complexes;" T. R. Cundari, L. A. Snyder, A. Yoshikawa J. Mol. Struct. (THEOCHEM)
1998, 425, 13 - 24.
62
-
"Modeling Lanthanide Coordination Complexes.
Comparison of Semiempirical and Classical Methods;" T. R. Cundari,
L. C. Saunders J. Chem. Info. Comput. Sci. 1998,
38, 523 - 528.
63
-
"Rhodocenium Complexes Bearing the
1,2,3-Tri-tert-butylcyclopentadienyl Ligand: Redox-Promoted Synthesis and
Mechanistic, Structural and Computational Investigations;" B. T. Donovan-Merkert,
C. R. Clontz, L. M. Rhinehart, H. I. Tijong, C. M. Carlin, T. R. Cundari, A. L.
Rheingold, I. Guzei Organometallics 1998,
17, 1716 - 1724.
64
-
"Cyclometalation of Alkylphosphines;" M. T. Benson, T. R.
Cundari in "Intermolecular Interactions, Proceedings of The Structural
Chemistry Indaba II;" Gans, W.; Boeyens, J. C. A., Eds. Plenum: New York, 1998, pp. 71 - 81.
65
-
"Modeling Nonlinear Optical Properties of Transition Metal
Complexes. Basis Set, Effective
Core Potential and Geometry Effects;" T. R. Cundari, H. A. Kurtz, T. Zhou J.
Phys. Chem. A 1998, 102, 2962 - 2966.
66
-
"A Structural Dichotomy in 6-Coordinate d0
Complexes: Trigonal Prismatic (tBu3SiCºC)6Ta-
and Octahedral (tBu3SiCºC)6Zr2-;" T. P. Vaid, A. S. Veige, E. M. Lobkovsky, W. V.
Glassey, P. T. Wolczanski, L. M. Liable-Sands, A. L. Rheingold, T. R. Cundari J.
Am. Chem. Soc. 1998, 120.
10067 - 10079.
67
-
"Molecular Modeling of d- and f-Block Metal Complexes;" T. R.
Cundari J. Chem. Soc., Dalton 1998,
2771 - 2776 (invited).
68
-
"Reduced Variation Space Analysis of Methane Adducts;" T. R.
Cundari, T. R. Klinckman Inorg. Chem. 1998,
37, 5399 - 5401.
69
-
"PM3(tm) Analysis of Transition Metal Complexes;" T. R. Cundari,
J. Deng J. Chem. Info. Comput. Sci. 1999,
39, 376 - 381.
70
-
"Modeling Nonlinear Optical Properties of Inorganic Complexes.
Counterion Effects;" T. R. Cundari, H. A. Kurtz, T. Zhou Chem. Phys.
1999, 240, 205 - 214.
71
-
"Molecular Modeling of Catalysts and Catalytic Reactions;" T.
R. Cundari, J. Deng, W. Fu, T. R. Klinckman, A. Yoshikawa J. Chem. Info.
Comput. Sci. 1998, 38, 941 - 948.
72
-
"Multiple Bonding in Transition Metal Complexes;" T. R. Cundari
Chem. Rev. 2000, 100,
807 - 818 (invited).
73
-
"Late Transition Metal Multiple Bonding: The Case of a
Silver(III)-Oxo Complex;" T. R. Cundari, W. Fu, J. N. Harvey, T. R.
Klinckman Inorg. Chem. 1999, 38, 5611 - 5615.
74
-
"Genetic Algorithm Optimization of Semiempirical Parameters for
Transition Metals;" T. R. Cundari, J. Deng, W. Fu Intern. J. Quantum
Chem. 2000, 77, 421 - 432. (invited, Zerner Festschrift).
75
-
"Genetic Algorithm Optimization of a Molecular Mechanics Force Field
for Technetium;" T. R. Cundari, W. Fu Inorg. Chem. Acta 2000,
300 - 302, 113 - 124 (invited).
76
-
"A Computational Study of Polarizabilities and Second
Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates
in Solution", T. R. Cundari; H. A. Kurtz; T. Zhou
J. Phys. Chem. A. 2000,
104, 4711 - 4717 special issue on "Electronic and NLO Materials -
Theory and Modeling"
77
-
"Soft Computing Techniques for Mining Structural Databases;"
T.R. Cundari, J. Deng, H. F. Pop, C. Sârbu J. Chem. Info. Comput. Sci. 2000,
40, 1052 - 1061.
78
-
"Database Mining using Soft Computing Techniques.
An Integrated Neural Network-Fuzzy Logic-Genetic Algorithm
Approach;" T. R. Cundari, M.
Russo J. Chem. Info. Comput. Sci. 2001, 41, 281 – 287.
79
-
"Intermolecular Effects on Nonlinear Optical Properties of Inorganic
Complexes. An Effective Core
Potential Study;" T. R. Cundari, H. A. Kurtz, T. Zhou J. Chem. Info.
Comp. Sci. 2001, 41, 38 - 42, special issue on "Effective
Core Potentials in Hartree Fock and Density Functional Theory"
80
-
"Inter- and Intramolecular Experimental and Calculated Equilibrium
Isotope Effects for (silox)2(tBu3SiND)TiR + RH
(silox = tBu3SiO); Inferred Kinetic Isotope Effects for RH/D
Addition to Transient (silox)2Ti=NSitBu3"
L. M. Slaughter, P. T. Wolczanski, T. R. Klinckman, T. R. Cundari J. Am.
Chem. Soc. 2000, 122,
7953 – 7975.
81
-
“Synthesis, Molecular Structure and Computational Study of a Ruthenium
Bis(thietane) Complex;” P. M. Nave, M. Draganjac, B. Ward, A. W. Cordes, T. M.
Barclay, T. R. Cundari, J. J. Carbo, F. Maseras Inorg. Chim. Acta.
2001, 316, 13 – 18.
82
-
“Kinetics of Substitution of Weakly Coordinating Nitrate by Chloride in
(h5-Cp)Ru(CO)(ER3)ONO2
(ER3 = AsPh3, PPh3, P(p-anisyl)3,
PPh2(o-anisyl), P(OPh)3) in Dichloromethane;” M. Cao, V.
Liem, N. W. Hoffman, M. L. Kwan, J. K. Little, J. M. McGilvray, C. B. Morris, B.
C. Soderberg, A. Wierzbicki, T. R. Cundari, C. M. Lake, E. A. Valente Organometallics
2001, 20,
2270 – 2279.
83
-
“Deoxygenations
of (silox)3WNO and R3PO
by (silox)3M (M = V, Ta) and (silox)3NbL
(silox = tBu3SiO): Consequences of Electronic Effects;” A. S. Veige, L. M.
Slaughter, P. T. Wolczanski, N. Matsunaga, S. A. Decker, T. R. Cundari J. Am.
Chem. Soc. 2001, 123, 6419 – 6420. (communication).
84
-
"A Combined Genetic Algorithm - Neural Network Optimization of a
Propane Ammoxidation Catalyst;" T. R. Cundari, J. Deng
Ind. Eng. Chem. 2001, 40, 5475 – 5480.
85
-
“DFT
Study of the Ethylene Hydroformylation Catalytic Cycle Employing a HRh(PH3)2(CO)
Model Catalyst;” T. R. Cundari, S. A. Decker Organometallics 2001,
20, 2827 - 2841.
86
-
“Cooperative Stepwise Reduction of N2 by a Low-Coordinate
Iron Complex;” J. M. Smith, R. J. Lachicotte, K. R. Rodgers, G. Lukat-Rodgers,
K. A. Pittard, T. R. Cundari, P. L. Holland J.
Am. Chem. Soc. 2001, 123, 9222 – 9223.
(communication)
87-
“Hybrid
QM/MM Study of Propene Insertion into the Rh-H bond of HRh(PPh3)2(CO)(h2-CH2=CHCH3):
The Role of the Olefin Adduct in Determining Product Selectivity” T. R.
Cundari, S. A. Decker J. Organomet. Chem. 2001, 635, 132
– 141. (invited) Special Issue
Celebrating the 50th Anniversary of Dewar-Chatt-Duncanson theory.
88
-
“A Quantum Mechanics/Molecular Mechanics Study of the Steric Influence
of the PR3 Spectator Ligands on the Energetics of Ethylene Insertion
into the Rh-H bond of HRh(PR3)2(CO)(h2-CH2=CH2);”
T. R. Cundari, S. A. Decker New J. Chem. 2002,
26, 129 – 135 (11/27/01).
89
-
"Carbon-Hydrogen Bond Activation by Titanium Imidos.
Computational Evidence for the Role of Alkane Adducts in Selective C-H
Activation;" T. R. Cundari, T. R. Klinckman, P. T. Wolczanski
J. Am. Chem. Soc. 2002,
124, 1481 - 1487.
90
-
“De
Novo Structural Prediction of Transition Metal Complexes.
Application to Technetium;” C. Buda, S. K. Burt, T. R. Cundari, P. S.
Shenkin Inorg. Chem. 2002, 41, 2060 – 2069.
91
-
“Can Semi-Empirical Quantum
Mechanics Be Used to Predict the Spin State of Transition Metal Complexes?
An Application of De Novo Prediction;” D. M. Ball, C. Buda, T. Cundari,
A. M. Gillespie, D. P. White Inorg. Chem. 2002,
41, 152 – 156.
92
-
“Novel Transition Metal Multiple Bonding...Myth or Reality? A Computational Investigation of Boryl Complexes;” T. R.
Cundari, Y. Zhao Inorg. Chim. Acta 2003,
345, 70 – 80 (invited) Special
Schrock issue.
93
-
"Robust Fuzzy Principal Component Analysis (FPCA).
A Comparative Study Concerning Interaction of Carbon-Hydrogen with
Molybdenum Oxo Bonds;" T. R. Cundari, H. F. Pop, C. Sarbu J. Chem. Info.
Comp. Sci. 2002,
42, 1363 – 1369.
94
-
"Semiempirical Quantum Mechanics and the Quantification of Ligand
Electronic Parameters;" T. R. Cundari, A. M. Gillespie, K. A. Pittard, D.
P. White Int. Elec. J. Mol. Design 2002,
1, 242 - 251 (invited, special Randić issue).
95 -
"Electronically Unsaturated Chloride and Methyl Complexes of Iron,
Cobalt, and Nickel;" P. L. Holland, T.
R. Cundari, L. L. Perez,
N. A. Eckert, R. J. Lachicotte J. Am. Chem. Soc. 2002, 124,
14416 - 14424.
96
-
"A Priori Assessment of the
Stereoelectronic Profile of Phosphine and Phosphites;" K. D. Cooney, T. R.
Cundari, N. W. Hoffman, K.
A. Pittard, M. D. Temple, Y. Zhao J. Am. Chem. Soc. 2003, 125,
4318 - 4324.
97
-
"Computational
Study of Methane Activation by TpRe(CO)2 and CpRe(CO)2
with a Stereoelectronic Comparison of Cyclopentadienyl and Scorpionate Ligands;"
R. G. Bergman, T. R. Cundari, T. B. Gunnoe, A. G. Gillespie, W. D. Harman, T. R.
Klinckman, M. D. Temple, D. P. White Organometallics 2003, 22,
2331-2337.
98
-
“Direct
Solution of Schrodinger Equation by a Parallel Genetic Algorithm;” R. Saha, S.
P. Bhattacharyya, C. D. Taylor, Y. Zhao, T. R. Cundari Intern. J. Quantum
Chem. 2003,
94, 243-250.
99
-
“ONIOM
Study of the Active Species in Pd-phosphine Catalyzed
Coupling Reactions;” Cundari, T. R.; Deng, J.; Zhao, Y. J. Mol. Struct.
(THEOCHEM), 2003, 732, 121-129 (invited, special issue on
QM/MM Calculations in Biology and Chemistry, Ruiz-Lopez, M. F., Ed.).
100
-
“Olefin Insertion and
Subsequent b-X
Elimination from a Pentacoordinate Tantalum Complex.
A Density Functional Theory Study;” T. R. Cundari and C. D. Taylor Organometallics
2003, 22, 4047-4059.
101
-
“Symmetry and Geometry Considerations of Atom Transfer: Deoxygenations
of (silox)3WNO and R3PO (R = Me, Ph, tBu) by (silox)3(M (M = V, NbL (L = PMe3,
4-picoline), Ta; silox =tBu3SiO);” A. S. Veige, L. M. Slaughter, E. M.
Lobkovsky, P. T. Wolczanski, N. Matsunaga, S. A. Decker, T. R. Cundari Inorg.
Chem. – in press (8/03).