Lists recent seminars, conferences etc. where my work on the applications of electronic structure theory has been presented.

DFT calculations and NMR studies of a-D-Manp-[1 -> 2]-a-D-Manp disaccharides: Molecular geometries and trans-O-glycosidic 3JCOCH, 3JCOCC, and 2JCOC
Klepach, T.E.; Thibaudeau, C.; Zhao, S.K.; Carmichael, I.; Serianni, A.S.	224th ACS National Meeting Boston, MA, August 18-22, 2002
Trans-N-glycoside J-couplings in nucleosides: Karplus dependencies of 3JCCNC, 3JHCNC, derived from DFT calculations
Thibaudeau, C,; Zhu, Y,P.; Carmichael, I.; Serianni, A.S.	224th ACS National Meeting Boston, MA, August 18-22, 2002
C-13/N-15 labeled 2-amino-2-deoxy-aldohexoses and their derivatives: Synthesis, J-coupling, and DFT studies
Zhu, Y.P.; Pan, Q.F.; Carmichael, I.; Serianni, A.S.	224th ACS National Meeting Boston, MA, August 18-22, 2002
Hydrogen atoms in a bottle: Theory and experiment on silsesquioxane encagement
Paech, M.; Macrae, R.M.; Carmichael, I.	American Conference on Theoretical Chemistry Seven Springs, PA, July 13-18, 2002
Comparative theoretical study of Mu addition to the C=O and C=S bonds
Macrae, R.M.; Carmichael, I.	9th International Conference on Muon Spin Rotation/Relaxation/Resonance College of William & Mary, VA, June 3-7, 2002
Trans-N-glycoside J-couplings in nucleosides: Karplus dependencies of 3JCCNC and 3JHCNC derived from Density Functional Theory calculations
Thibaudeau, C.; Zhu, Y.; Carmichael, I.; Serianni, A.S.	43rd Experimental Nuclear Magnetic Resonance Conference Asilomar, CA, April 14-19, 2002
Theoretical calculations of NMR parameters in oligosaccharides using density functional theory: J-Couplings across flexible bonds
Serianni, A.S.; Carmichael, I.	223rd ACS National Meeting Orlando, FL, April 7-11, 2002
Theoretical insights into amino acid radiolysis
Carmichael, I.	National Institutes of Standards and Technology Gaithersburg, MD, January 31, 2002
Quantum mechanical calculation of the spectroscopic properties of 2,6-dicyanotetramethyl-p-phenylenediamine
Kontur, S.; Kelterer, A.-M.; Carmichael, I.; Nunez, G.A.; Saf, R.; Schwarzenbacher, G.	37th Symposium for Theoretical Chemistry Bad Herrenalb, Germany, September 23-27, 2001
Electronic structure of amino acids: Theory interpreting and leading experiment
Carmichael, I.	Physical Chemistry Seminar Series University of Notre Dame, September 6, 2001
The NOx system in homogeneous and heterogeneous nuclear waste
Carmichael, I., Hug, G.L.; Meisel, D; Camaioni, D.M.	222nd ACS National Meeting Chicago, IL, August 26-30, 2001
Atomic hydrogen in silsesquioxane cages: Results and hypotheses
Paech, M.; Macrae, R.M.; Carmichael, I.	222nd ACS National Meeting Chicago, IL, August 26-30, 2001
Hydrogen atom addition to the C=S bond from DFT
Macrae, R.M.; Carmichael, I.	Molecular Quantum Mechanics: Davidson Festschrift University of Washington, Seattle, WA, July 22-26, 2001
NMR J-couplings in saccharide structure determination: Theoretical and experimental studies
Serianni, A.S.; Carmichael, I.	9thMeeting on Stereochemistry Prague, Czech Republic, June 14-18, 2001
NMR J-couplings in saccharides: Combining theory with experiment
Serianni, A.S.; Carmichael, I.	221st ACS National Meeting San Diego, CA, April 1-5, 2001
Early events in the radiolysis of aqueous amino acids: Insights from theory
Carmichael, I.	Pacific Northwest National Laboratories Richland, WA, February 13, 2001
Spectral, kinetics and theoretical studies of radical cations derived from thioanisole and its carboxylic derivative
Korzeniowska-Sobczuk, A.; Bobrowski, K.; Hug, G.L.; Carmichael, I.	6th International Conference on Pulse Investigations in Chemistry, Biology and Physics - PULS' 2000 Leba, Poland, September 9-15, 2000
Saccharide conformation: Experimental and computational advances
Serianni, A.S.; Carmichael, I.	9th Bratislava Symposium on Saccharides Smolenice, Slovakia, September 3-8, 2000
Hydroxymethyl group conformation in aldohexopyranosides: What can 13C-1H and 13C-13C J-couplings tell us ?
Stenutz, R.; Hertz, B.; Carmichael, I.; Serianni, A.S.	20th International Carbohydrate Symposium Hamburg, Germany, August 27 - September 1, 2000
2JCOC spin-spin coupling constants across glycosidic linkages exhibit a valence bond-angle dependence
Cloran, F.; Carmichael, I.; Serianni, A.S.	20th International Carbohydrate Symposium Hamburg, Germany, August 27 - September 1, 2000
Deuterium nuclear spin-lattice relaxation times and quadrupolar coupling constants in isotopically-labeled saccharides
Bose-Basu, B.; Zajicek, J.; Bondo, G.; Zhao, S.; Kubsch, M.; Carmichael, I.; Serianni, A.S.	20th International Carbohydrate Symposium Hamburg, Germany, August 27 - September 1, 2000
J-Couplings involving 13C in ribo- and 2-deoxyribofuranosyl rings: Experimental and theoretical studies
Serianni, A.S.; Carmichael, I.	19th International Conference on Magnetic Resonance in Biological Systems Florence, Italy, August 20-25, 2000
Prospects for reliable density functional theory calculations on radicals
Carmichael, I.	Gordon Research Conference on Radiation Chemistry Plymouth State College, Plymouth, NH, June 25-30, 2000
One-electron oxidation of amino acid anions: Primary sites, transients, yields and rate constants
Asmus, K.-D.; Bonifacic, M.; Carmichael, I.; Hug, G.L.; Stefanic, I.; Armstrong, D.A.	83rd Canadian Society for Chemistry Conference Calgary, Canada, May 27-31, 2000
Density Functional calculations on disaccharide mimics: Molecular geometries and trans-O-glycosidic 3JCOCH and 3JCOCC spin-couplings
Cloran, F.; Zajicek, J.; Carmichael, I.; Serianni, A.S.	41st Experimental Nuclear Magnetic Resonance Conference Asilomar, CA, April 9-14, 2000
Some sharp tests of density functional theory
Carmichael, I.	5th World Congress of Theoretically Oriented Chemists Imperial College, London, U.K., August 1-6, 1999
Probing the limiting behavior of density functionals
Carmichael, I.	10th American Conference on Theoretical Chemistry University of Colorado, Boulder, CO, June 27- July 2, 1999
How good is a density functional?
Carmichael, I.	32nd Midwest Theoretical Chemistry Conference Notre Dame, IN, May 18-20, 1999
Measurement of trans-O-glycoside coupling constants in a symmetric disaccharide, a,a-trehalose
Stenutz, R.; Zhu, Y.; Carmichael, I.; Serianni, A.S.	40thExperimental NMR Conference Orlando, FL, February 28-March 5, 1999
Theoretical studies on sulfur-containing radical ions.
Carmichael, I.	Workshop on Reactive Intermediates in Sulfur Chemistry Poznan, Poland, August 23-26, 1998
The performance of density functional theory in some difficult cases.
Carmichael, I.	13th Canadian Symposium on Theoretical Chemistry Vancouver, Canada, August 2-7, 1998
How useful are DFT calculations on radicals ?
Carmichael, I.	Physical Chemistry Seminar Series University of Notre Dame, April 23, 1998
Application of 3JCOCC spin-coupling constants to conformational analysis of oligosaccharides.
Bose, B.; Zhao, S.; Bondo, G.; Bondo, P.; Carmichael, I.; Serianni, A.S.	American Society for Biochemistry & Molecular Biology Annual Meeting Washington, DC, May 16-20, 1998
13C-1H and 13C-13C spin-couplings in carbohydrates and nucleic acids.
Serianni, A.S.; Carmichael, I.; Bose, B.	18th International Conference on Magnetic Resonance in Biological Systems Tokyo, Japan, August 23-28,1998
Calibration of a C-O-C-C Karplus curve for use in oligosaccharide conformational analysis.
Stenutz, R.; Bose, B.; Zhao, S.; Cloran, F.; Herz, B.; Carmichael, I.; Bondo, G.; Bondo, P.; Serianni, A.S.	19th International Carbohydrate Symposium San Diego, CA, August 9-14, 1998
DFT calculations on disaccharides: New insights into conformation and trans-O-glycosidic spin-couplings.
Stenutz, R.; Cloran, F.; Carmichael, I.; Serianni, A.S.	19th International Carbohydrate Symposium San Diego, CA, August 9-14, 1998
Spin densities from correlation consistent basis sets and density functional theory.
Carmichael, I.	30th Midwest Theoretical Chemistry Conference Champaign-Urbana, IL, May 22-24, 1997
Structural Investigations on Sulfur-Centered Radical Intermediates.
Tobien, T.; Tripathi, G.N.R.; Carmichael, I.; Asmus, K.-D.	215th National American Chemical Society Meeting, Las Vegas, NV, September 7-11, 1997
Atomic spin densities from correlation consistent basis sets.
Carmichael, I.	9thInternational Congress on Quantum Chemistry, Atlanta, Georgia, June 9-14, 1997
Calibration of a C-O-C-C Karplus curve for use in oligosaccharide conformational analysis.
Serianni, A.S.; Basu, B.; Carmichael, I.; Bondo, P.; Bondo, G.	38th Experimental Nuclear Magnetic Resonance Conference, Orlando, FL, March 23-27, 1997
13C-13C and 13C-1H Spin-coupling constants in [2'-13C]2'- deoxyribonucleosides: Correlations with molecular structure.
Serianni, A.S.; Bandyopadhyay, T.; Wu, J.; Stripe, W.A.; Carmichael, I.	Frontiers of NMR in Molecular Biology V, Taos, NM, February 6-11, 1997
JCH and JCC values in methyl b-D-ribofuranoside and methyl 2-deoxy-b-D-ribofuranoside: A comprehensive investigation.
Church, T.;Carmichael, I.; Serianni, A.S.	17th International Conference on Magnetic Resonance in Biological Systems Keystone, CO, August 18-23, 1996
Theoretical studies on some 2-center/3-electron bonded radical ions.
Carmichael, I.	14thInternational Conference on Radical Ions Uppsala, Sweden, July 1-5, 1996
13C-1H Spin-coupling constants in the b-D- ribofuranosyl ring: Analysis and potential application to studies of RNA structure and conformation.
Serianni, A.S.; Podlasek, C.A.; Church, T.; Stripe, W.A.; Basu, B.; Carmichael, I.; Shang, M.	29th Middle Atlantic ACS Regional Meeting, Carbohydrate Symposium, Washington, DC, May 24-25, 1995
Correlation effects on the hyperfine splitting in the HNCN radical.
Carmichael, I.	28th Midwest Theoretical Chemistry Conference Evanston, IL, May 11-13, 1995
Hyperfine splitting in some nitrogenous radical ions from ab initio calculation.
Carmichael, I.	27th Midwest Theoretical Chemistry Conference Columbia, MO, May 19-21, 1994
Ab initio quadratic configuration interaction calculation of nuclear spin-spin coupling constants: 13C-13C interactions in ethylene glycol conformers.
Carmichael, I.	8th American Conference on Theoretical Chemistry Rochester, NY, June 28-July 2, 1993
Ab initio quadratic configuration interaction calculation of indirect nuclear spin-spin coupling constants in NMR spectroscopy.
Carmichael, I.	25th Midwest Theoretical Chemistry Conference Columbia, MO, June 4-6, 1992
Ab initio quadratic configuration interaction calculation of the isotropic hyperfine coupling constants in the ethyl radical.
Carmichael, I.	Ab Initio Methods in Quantum Chemistry Conference The Ruedenberg Symposium, Ames, IA, May 9-12, 1991

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Last update: September 26, 2001	United States Department of Energy