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Bibliography (refereed publications)
Shillady, D., Sasin, R., Hobbs, M., CHEMISTRY IN THE NEWS, VCU PRESS, 1997, Richmond, VA, pp. 651, paperback book.
Daly, G. M., C. Schultz, C. Castevens, D. D. Shillady
and
S. El-Shall, "Spectroscopy and Structure of van
der Waals Complexes of Benzene and Acetonitrile", in International Symposium
on the Science and Technology of Atomically Engineered Materials, P. Jena,
B. Rao and S. Khanna, Eds., pp. 251-256, 1995, World Scientific Publishing,
Singapore.
Shillady, D. D., L. L. Shillady, M. Lin, S. Assaf, V. Kincaid, K. Esperdy, C. Schultz, R. Williams and M. F. Bishop, "A Theoretical Study of a Link Between Leukemia and Domestic Electromagnetic Radiation", in press in proceedings of the 1994 International Symposium on Charge and Field Effects in Biosystems-4, Edited by M. J. Allen, S. F. Cleary and A. E. Sowers, pp. 498-511, 1994, World Scientific Publishing, Singapore.
Zhang, N. R. and D. D. Shillady, "Ab Initio Equilibrium
Constants
for H2O-H2O and H2O
and H2O-CO2", J. Chemical Physics, 100 5230 (1994).
Charge and Field Effects in Biosystems-3, Edited
by M. J. Allen,
S. F. Cleary, A. E. Sowers and D. D. Shillady,
Birkhauser Press,
Boston, USA, 1992, 502 pages, (book).
Nguyen, T., K. Cox and D. Shillady, "Significant
Structure Theory
of Molecular Clusters", in the Proceedings of
the International
Symposium on the Physics and Chemistry of Finite
Systems: from
Clusters to Crystals, edited by P. Jena, B. K.
Rao and S. Khanna,
1992, pp 105-110.
Fonda, K. K., J. Kroll, D. D. Shillady and L.
M. Vallarino,
"Effect of Paramagnetic Lanthanide(III) Complexes
of a Six-
Nitrogen Macrocyclic Ligand on the Aqueous NMR
Spectra of Amino
Acids" in press in the proceedings of International
Symposium on
Charge and Field Effects in Biosystems-3, M.
J. Allen et. al. Eds.,
Birkhauser Press, Boston USA, 1992, pp 411-415.
Zhang, N. R., S. R. Cutler, J. A. Kroll, L. F.
Jones and D. D.
Shillady, "Electronic Structure and Magnetic
Circular Dichroism
Studies of Proton Transfer by Histidine", in
press in the
proceedings of International Symposium on Charge
and Field
Effects in Biosystems-3, M. J. Allen et. al.
Eds., Birkhauser
Press, Boston USA, 1992, pp 303-316.
Guillem, A. F., D. D. Shillady, L. F. Jones and
S. C. Rutan,
"Characterization of Lanthanide Complexation
with Magnetic
Circular Dichroism Spectroscopy, Factor Analysis
and Kalman
Filtering", Analytica Chimica Acta 246, 1 (1991).
Shillady, D. D., S. Cutler, L. F. Jones and L.
B. Kier, "A
Molecular Orbital Valence Bond Study of 3-Methyl
Sydnone and 3-
Methyl Pseudosydnone", Int. J. Quant. Chem. Symp.
24, 153 (1990).
Guner, O. F., K. Lammertsma, P. V. Alston, R.
M. Otterbrite and
D. D. Shillady, "Theoretical Evaluation of Epimerization
in
Diels-Alder Cycloadducts", J. Org. Chem. 55,
28 (1990).
Jones, L. F., D. D. Shillady, A. Duong and L.
B. Kier, "A
Multiconfigurational Molecular Orbital Study
of N-Methyl
Oxatriazole", Int. J. Quantum Chem. Symp. 23,
465 (1989).
Orsini, F., F. Pelizzoni, D. D. Shillady and L.
M. Vallarino, "An
Ab Initio and Semiempirical Approach to the Reaction
of Zinc
Hydride with Formaldehyde", J Mol. Struct. 166,
289 (1988).
Shillady, D. D., P. Jena, B. K. Rao and M. R.
Press, "A
Theoretical Study of the Geometry of Mn5",
Int. J. Quantum Chem.,
S22, 231 (1988).
Guner, O. F., R. M. Ottenbrite, D. D. Shillady
and P. V. Alston,
"Epimerization and Stereoselectivity in the Diels-Alder
Reaction
of Monosubstituted Dienophiles", J. Org. Chem.,
53, 5348 (1988).
Guner, O. F., R. M. Ottenbrite, D. D. Shillady
and P. V. Alston,
"An Ab Initio Molecular Orbital Evaluation of
Lewis Acid
Catalysis on Diels-Alder Reactions of Acrolein",
J. Org. Chem.,
52, 391 (1987).
Guner, O. F., D. D. Shillady, R. M. Ottenbrite,
B. K. Rao and I.
E. Yurtsever, "Pair-Excitation MCSCF Treatment
of Small Molecules
in an Optimized Slater-Transform-Preuss Basis
Set" Int. J.
Quantum Chem. XXXII, 551 (1987).
Stoakley, D. M., D. D. Shillady, L. M. Vallarino,
W. A. Gootee
and D. L. Smailes, "Selected Spectroscopic and
Magnetic
Properties of Lanthanide Complexes in Polyimide
XU-218", in
Recent Advances in Polyimide Science and Technology,
W. D. Weber
and M. R. Gupta, Editors, Mid-Hudson Society
of Plastics
Engineers, Inc. 1987, p417.
Shillady, D. D., B. K. Rao and P. Jena, "Theoretical
Predictions
of the Vibrational Frequencies of Singlet Li4",
in Proceedings of
the International Symposium on the Physics and
Chemistry of Small
Clusters", P. Jena, B. K. Rao and S. Khanna,
Editors, Plenum
(B158), 1987, p493.
Orsini, F., F. Pelizzoni, D. D. Shillady and L.
M. Vallarino,
"Theoretical Cluster Model of a Zn-C Reformatsky
Intermediate" in
Proceedings of the International Symposium on
the Physics and
Chemistry of Small Clusters", P. Jena, B. K.
Rao and S. Khanna,
Editors, Plenum (B158), 1987, p 457.
Alston, P. V., R. M. Ottenbrite, O. F. Guner and
D. D. Shillady,
"A Transition State FMO Approach for Predictions
of the Regio-
selectivity of the Diels-Alder Reaction", Tet.
42, 4403 (1986).
Rao, B. K., P. Jena, D. D. Shillady, A. Hintermann
and M.
Manninen, "Hartree Fock Interaction Between a
Helium Atom and
Lithium Metal", Solid State Communications 55,
725 (1985).
Shillady, D. D., L. M. Vallarino and W. A. Gootee,
"Magnetic
Properties of Lanthanide Acid Amide Complexes:
A Model System for
Magnetic Polyimides", in Proceedings of the ACS
Division of
Polymeric Materials: Science and Engineering,
51, 72 (1984).
Rao, B. K., P. Jena and D. D. Shillady, "Structural
Properties of
Microcrystallites", Phys. Rev. B. 30, 7293 (1984).
Taafrout, M., F. Rouessac, J. P. Robin, R. P.
Hicks, D. D.
Shillady and A. T. Sneden, "Neoisostegane, A
New
Bisbenzocyclooctadiene Lignan Lactone from Steganotaenia
araliacea", J. Natural Products 47, 600 (1984).
Nguyen, T. T., P. N. Raychowdhury and D. D. Shillady,
"Appli-
cation of an Ion-Fitted Pseudopotential to HF,
H2O, NH3, BeO and
HCl in a Gaussian Lobe Basis", J. Comp. Chem.
5,640 (1984).
Foster, D. R., F. S. Richardson, L. M. Vallarino
and D. Shillady,
"Magnetic Circularly Polarized Luminescence Spectra
of Eu(beta-
diketonate)3X2 Complexes in Nonaqueous Solution",
Inorg. Chem.
22, 4002, (1983).
Shillady, D. D. and P. Jena, "Cluster Calculations
of the
Interaction of H+ with Lattice Defects in Li",
in Proceedings of
the Yamada Conference on Muon Spin Rotation and
Associated
Problems, Shimoda, Japan,; Hyperfine Interactions
17, 247 (1984).
Yurtsever, E. and D. Shillady, "Improved Convergence
Modification
of the Orthogonal Gradient Multiconfigurational
SCF Method",
Chem. Phys. Letters 94, 316 (1983).
Yurtsever, E., W. W. Scholler and D. D. Shillady,
"Improved
Gaussian Basis Sets for Molecular Calculations.
Applications to
GAUS70", Chim. Acta Turcica, 10, 165 (1982).
Shillady, D. D., T. T. Nguyen and P. Jena, "Calculation
of the
Ground State Energy of Hydrogen at Interstitial
Sites in a
Lithium Cluster", in Electronic Structure and
Properties of
Hydrogen in Metals, C. Satterthwaite and P. Jena
Editors, Plenum,
N. Y., 1982.
Yurtsever, E., O. Yilmaz and D. D. Shillady, "Sturmian
Basis
Matrix Solution of Vibrational Potentials", Chem.
Phys. Letters
85, 111 (1982).
Shillady, D. D. and D. B. Talley, "Spherically
Symmetric Axial
Gaussian Lobe 3d and 4f Orbitals", J. Comp. Chem.
3, 130 (1982).
Baldwin S., L. B. Kier and D. Shillady, "Approximate
Molecular
Potentials of Mescaline Analogs in a Study of
Similarities to 5-
Hydroxytryptamine", Molec. Pharm., 18, 455 (1980).
Ottenbrite, R. M. and D. D. Shillady, "Ring Size
of
Cyclopolymerized N,N-Dialkyldiallyammonium Halides",
in (IUPAC)
Polymeric Amines and Ammonium Salts, E. J. Goethals
Editor,
Pergamon Press, New York, 1980.
Schoeller, W. W., E. Yurtsever and D. D. Shillady,
"Planar
Singlet Trimethylenemethane. I Aza-Substitution",
Nouveau J. de
Chemie, 3, 603 (1979).
Shillady, D. D. and S. Baldwin-Boisclair, "Dipole-Optimized
Gaussian Orbitals for Rapid Computation of Electrostatic
Molecular Potential Contour Maps", Int. J. Quantum
Chem., Quantum
Biology Symposium 6, 105 (1979).
Baldwin-Boisclair, S. and D. D. Shillady, "An
improved CNDO/S
Study of the Circular Dichroism of 1-Methylindan
in the 275-170
nm Region", Chem. Phys. Letters, 58, 405 (1978).
Shillady, D. D. and C. Trindle, "Semiempirical
Description of the
C6H5N Reactive Intermediate
in Phenyl Azide Photolysis", Theor.
Chim. Acta, 43, 137 (1976).
Yurtsever, E. and D. D. Shillady, "Slater-Transform
Basis Sets
for He to Ne and Energies for H2,
LiH and FH", Chem. Phys.
Letters, 43, 20 (1976).
Yurtsever, E. and D. D. Shillady, "A Slater-Transform-Preuss
(STP) Wave-Function for the Ground State of Be",
Chem. Phys.
Letters, 40, 447 (1976).
Sprinkel, F. M., D. D. Shillady and R. W. Strickland,
"Magnetic
Circular Dichroism of Indole, DL-Tryptophan and
Serotonin", J.
Am. Chem. Soc., 97, 6653 (1975).
Yurtsever, E., J. Moreshead and D. D. Shillady,
"Semiempirical
Natural Orbital Analysis of the Bonding and Rotational
Energy
Barrier in Cyclopropylmethyl Cation", Chem. Phys.
Letters, 36,
365 (1975).
Alston, P. V., D. D. Shillady and C. Trindle,
"Semiempirical
Natural Orbitals, CNDO/2-NO Analysis of Charge
Densities, Dipole
Moments and Rotational Barriers in Small Molecules",
J. Am. Chem.
Soc., 97, 469 (1975).
Alston, P. V. and D. D. Shillady, "A Reexamination
of
Regioselectivity in the Dimerization of Acrolein.
A Fronteir
Orbital Approach", J. Org. Chem., 39 3402 (1974).
Yurtsever, E. and D. D. Shillady, "Careful Neglect
of Small Two-
Electron Integrals Applied to Borazine and Diazirine",
Chem.
Phys. Letters, 25 605 (1974).
Trindle, C. and D. D. Shillady, "Ab Initio Gaussian
Lobe Self-
Consistent Field Computations on the Interconversion
of Ammonium
Oxide with Hydroxylamine, and Implications for
the Rearrangements
of Substituted Hydroxylamines", J. Am. Chem.
Soc., 95, 703 (1973).
Alston, P. V., R. M. Ottenbrite and D. D. Shillady,
"Secondary
Orbital Interactions Determining Regioselectivity
in the Diels-
Alder Reaction", J. Org. Chem., 38, 4075 (1973).
Shillady, D. D. and C. Trindle, "Effects of Chemical
Environment
on the Carbonyl Group", Int. J. Quantum Chem.,
Symp. No. 7, 269
(1973).
Richardson, F. S., R. Strickland and D. D. Shillady,
"Optical
Activity of Simple Cyclic Amides, INDO Molecular
Orbital Model",
J. Phys. Chem., 77, 248 (1973).
Kroll, J. A. and D. D. Shillady, "Electronic Structure
of
Aziridine-Borane", J. Am. Chem. Soc., 95, 1942
(1973).
Mosier, C. and D. D. Shillady, "A Fast Accurate
Approximation for
F0(z) Occurring in Gaussian Lobe Basis
Electronic Calculations",
Math. of Computation, 26, 817 (1972).
Shillady, D. D. and C. Trindle, "The Shapes of
Three Hypervalent
Systems of First-Row Atoms FH3, H4O
and F3H", Int. J. Quantum
Chem., Symp. No. 6, 187 (1972).
Shillady, D. D., "A Theorem to Simplify the Derivation
of Certain
Rate Equations", J. Chem. Ed., 49, 347 (1972).
Shillady, D. D., F. P. Billingsley and J. E. Bloor,
"Valence
Shell Calculations on Polyatomic Molecules IV.
The Effects of
Deorthogonalization on CNDO/2 Dipole Moments
and Charge
Distributions", Theor. Chim. Acta, 21, 1 (1971).
Richardson, F. S., D. D. Shillady and A. Waldrop,
"A Theoretical
Study of Cis-trans Photoisomerization in the
Bis (Glycinato)
Platinum (II) Complex", Inorg. Chim. Acta, 5,
279 (1971).
Richardson, F. S., D. D. Shillady and J. E. Bloor,
"The Optical
Activity of Alkyl-Substituted Cyclopentanones,
INDO Molecular
Orbital Model", J. Phys. Chem., 75, 2466 (1971).
Shillady, D. D. and F. S. Richardson, "A Minimum
Gaussian Lobe
Representation of 3d Orbitals", Chem. Phys. Lett.,
6, 359 (1970).
Billingsley, F. P. and D. D. Shillady, "A Discussion
of Integral
Transform Radial Basis Functions", Chem. Phys.
Letters, 5, 97
(1970).
Tremper, H. S. and D. D. Shillady, "The Cyclopropylmethyl
Cation
Series Subjected to the Complete Neglect of Differential
Overlap
Approximation (CNDO)", J. Am. Chem. Soc., 91,6341
(1969).
Shillady, D. D., "Slater Transform Functions.
Application to the
Helium Atom Ground State", Chem. Phys. Letters,
3,104 (1969).
Shillady, D. D., "Slater Transform Functions.
Another Class of
Approximate Wave Functions", Chem. Phys. Letters,
3, 17 (1969).
Bloor, J. E. B. R. Gilson and D. D. Shillady,
"Theoretical
Calculations on Ions and Radicals II. SCFMO Calculations
on the
Excited States of Aromatic Nitriles and the Spin
Density
Distributions of the Corresponding Anions", J.
Phys. Chem.,
71,1238 (1967).
Supervision of Graduate Thesis/Dissertation Research
Ph.D.
Nancy Renyou Zhang, "Theoretical Studies of the
Interaction of
Carbon Dioxide and Water Molecules", (1993, Physical)
Alvaro Guillem, "Speciation of Lanthanides in
Polyimide Films",
(1990, Analytical joint with S. Rutan)
Tung Tien Nguyen, "Studies of the Aerosol Formation",
(1990,
Chemical-Physics)
William A. Gootee, "Study of Metal Ions in Polymers: Model Compounds for the Inclusion of Lanthanides in Polyimides and Bifunctional Lanthanide (III) Macrocyclic Complexes" (1990, Inorganic joint with L. M. Vallarino)
Osman F. Guner, "The Influence of Secondary Orbital
Interactions
in Diels-Alder Reactions, (1986, Organic, joint
with R. M. Ottenbrite)
Sheryl D. Baldwin, "Some One-Electron Properties
of Biochemical
Interest", (1979, Physical)
Ersin I. Yurtsever, "Uses of Natural Orbitals
and Transform
Functions", (1976, Physical)
R. William Dwyer, "A Theoretical Study of Some
Vibrational and
Electronic Properties of Phosphoryl Fluoride",
(1975, Physical)
M.S.
Sharon R. Cutler, "Electronic Structure Investigations
of 3-
(substituted-Aryl)-Oxatriazoles", (1993, Physical)
John A. Kroll, "Magnetic Circular Dichroism of
Lanthanides",
(1991, Physical)
Judith G. Scrivener, "MCD of Selected Beta-Diketonates
of Erbium
and Neodymium", (1985, Physical)
F. Murphy Sprinkel, "Magnetic Circular Dichroism
Studies", (1975, Physical)