Publications
Chakraborty, D., G. Kharchilava, I. Carmichael and S. Ptasinska. 2024. Dissociative electron attachment studies of gas-phase acetic acid using a velocity map imaging technique. J. Phys. B: At. Mol. Opt. Phys. (in press), http://dx.doi.org/10.1088/1361-6455/ad1745
Meredith, R.; Y. Zhu, T. Tetrault, J. Lin, M.K. Yoon, W. Zhang, M. McGurn, E. Cook, R. Popp, P. Shit, et al. 2024. Methyl α-D-Galactopyranosyl-(1→3)-β-D-galactopyranoside and Methyl β-D-Galactopyranosyl-(1→3)-β-D-galactopyranoside: glycosidic linkage conformation determined by MA’AT analysis. Magn. Reson. Chem. 1-12. http://dx.doi.org/10.1002/mrc.5424
Meredith, R.J., I. Carmichael, R.J. Woods,and A.S. Serianni. 2023. MA'AT analysis: Probability distributions of molecular torsion angles in solution from NMR spectroscopy. Acc. Chem. Res. 56: 2313–28. http://dx.doi.org/10.1021/acs.accounts.3c00286
Lisouskaya, A., O. Schiemann, and I. Carmichael. 2023. Unveiling the mechanism of photodamage to sphingolipid molecules via laser flash photolysis and EPR. Photochem. Photobiol. http://dx.doi.org/10.1111/php.13804
Tetrault, T., R.J. Meredith, M.K. Yoon, C. Canizares, A.G. Oliver, I. Carmichael, and A.S. Serianni. 2023. One-bond 13C-13C spin-coupling constants in saccharides: A comparison of experimental and calculated values by density functional theory using solid-state 13C-NMR and X-ray crystallography. Phys. Chem. Chem. Phys. 25: 16048-59. http://dx.doi.org/10.1039/d2cp05363b
Lisouskaya A., P. Tarábek, D.M. Bartels, I. Carmichael. 2023. Persistent radicals in irradiated imidazolium ionic liquids probed by EPR spectroscopy. Radiat. Phys. Chem. 202: 110513. https://dx.doi.org/10.1016/j.radphyschem.2022.110513
Tetrault T., R.J. Meredith, W.H. Zhang, I. Carmichael, A.S. Serianni. 2022. One-bond 13C-1H and 13C-13C spin-coupling constants as constraints in MA'AT analysis of saccharide conformation. J. Phys. Chem. B. 126, 9506–15 .https://dx.doi.org/10.1021/acs.jpcb.2c04986
Meredith R.J., I. Carmichael, A.S. Serianni. 2022. Nonconventional spin-coupling constants in oligosaccharide conformational modeling: structural dependencies determined from density functional theory calculations. ACS Omega 7: 23950-66. https://dx.doi.org/10.1021/acsomega.2c02793
Lisouskaya A., U. Markad, D.M. Bartels, I. Carmichael. 2022. Reactivity of Zn+aq in high-temperature water radiolysis. Phys. Chem. Chem. Phys. 24: 19882. https://dx.doi.org/10.1039/D2CP02434A
Meredith, R.J., T. Tetrault, M.K. Yoon, W.H. Zhang, I. Carmichael., A.S. Serianni. 2022. N-Acetyl side-chain conformation in saccharides: Solution models obtained from MA'AT analysis. J. Org.Chem. 87: 8368-79. https://doi.org/10.1021/acs.joc.2c00189
Meredith, R.J., M. McGurn, C. Euell, P. Rutkowski, E. Cook, I. Carmichael, A.S. Serianni. 2022. MA'AT analysis of aldofuranosyl rings: Unbiased modeling of conformational equilibria and dynamics in solution. Biochem. 61: 239-51. https://doi.org/10.1021/acs.biochem.1c00630
Lisovskaya, A., I. Carmichael, and A. Harriman. 2021. "Pulse radiolysis investigation of radicals derived from water-soluble cyanine dyes: Implications for super-resolution microscopy" J. Phys. Chem. A 125: 5779-93. https://doi.org/10.1021/acs.jpca.1c03776
Lisovskaya, A., O. Shadyro, O. Schiemann, and I. Carmichael. 2021. "OH radical reactions with the hydrophilic component of sphingolipids" Phys. Chem. Chem. Phys. 23: 1639-48. https://doi.org/10.1039/d0cp05972B
Lin, J.Y., R.J. Meredith, A.G. Oliver, I. Carmichael, and A.S. Serianni. 2021. “Two-bond 13C–13C spin-coupling constants in saccharides: dependencies on exocyclic hydroxyl group conformation” Phys. Chem. Chem.Phys. 23: 22912-22. https://doi.org/10.1039/D1CP03320D
Lin, J.Y., A.G. Oliver, R.J. Meredith, I. Carmichael, and A.S. Serianni. 2021. “Isopropyl 3-deoxy-alpha-D-ribo-hexopyranoside (isopropyl 3-deoxy-alpha-D-glucopyranoside): evaluating trends in structural parameters” Acta Cryst. C77: 490-5. https://doi.org/10.1107/s205322962100749x
Chakraborty, D., L. Eckermann, I. Carmichael, S. Ptasinska. 2020. “Dissociative electron attachment to amide bond containing molecules: N-ethylformamide and N-ethylacetamide” J. Chem. Phys. 153: 224306. https://dx.doi.org/10.1063/5.0029614
Ameixa, J., E. Arthur-Baidoo, J. Pereira-da-Silva, M. Ryszka, I. Carmichael, L.M. Cornetta, M.T. Varella, F. Ferreira da Silva, S. Ptasińska and S. Denifl. 2020. “Formation of resonances and anionic fragments upon electron attachment to benzaldehyde.” Phys. Chem. Chem. Phys. 22: 8171-81. https://doi.org/10.1039/D0CP00029A
Meredith, R.J., R.J. Woods, I. Carmichael, A.S.Serianni. 2020. “Reconciling MA'AT and molecular dynamics models of linkage conformation in oligosaccharides” Phys. Chem. Chem. Phys. 22: 14454-57. https://doi.org/10.1039/d0cp01389g
Zhang, W., R.J. Meredith, A.G. Oliver, I. Carmichael, and A.S. Serianni. 2020. “Glycosidic linkage, N-acetyl side-chain, and other structural properties of methyl 2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→4)-β-D-mannopyranoside monohydrate and related compounds” Acta Cryst. D76: 287-97. https://doi-org/10.1107/S2053229620001515
de la Mora, E., N. Coquelle, C.S. Bury, M. Rosenthal, J.M. Holton, I. Carmichael, E.F. Garman, M. Burghammer, J.-P. Colletier, and M. Weik. 2020. “Radiation damage and dose limits in serial synchrotron crystallography at cryo- and room temperatures” Proc. Natl. Acad. Sci. USA 117: 4142-51. http://doi.org/10.1073/pnas.1821522117
Zhang, W.H., M.K. Yoon, R.J. Meredith, J. Zajicek, A.G. Oliver, M. Hadad, M.H. Frey, I. Carmichael, and A.S. Serianni. 2019. “C-13-C-13 spin-coupling constants in crystalline C-13-labeled saccharides: conformational effects interrogated by solid-state C-13 NMR spectroscopy” Phys. Chem. Chem. Phys. 21: 23576-23588. http://dx.doi.org/10.1039/c9cp03228b
Bugris, V., V. Harmat, G. Ferenc, S. Brockhauser, I. Carmichael, and E.F. Garman. 2019. “Radiation-damage investigation of a DNA 16-mer” J. Synchrotron Rad.26:998-1009. http://doi.org/10.1107/S160057751900763X
Li, Z., M. Ryszka, M.M. Dawley, I. Carmichael, K. Bravaya, and S. Ptasinska. 2019 “Dipole-supported electronic resonances mediate electron induced amide bond cleavage.”Phys. Rev. Lett. 122:073002. http://doi.org/10.1103/PhysRevLett.122.073002
Zhang, W.H., R. Meredith, M.K. Yoon, X.C. Wang, R.J. Woods, I. Carmichael, and A.S. Serianni. 2019. “Synthesis and O-glycosidic linkage conformational analysis of 13C-labeled oligosaccharide fragments of an antifreeze glycolipid.” J. Org. Chem.84:1706-24.http://doi.org/10.1021/acs.joc.8b01411
Zhang, W.H., R. Meredith, Q.F. Pan, X.C. Wang, R.J. Woods, I. Carmichael, and A.S. Serianni. 2019. “Use of circular statistics to model αMan-(12)-αMan and αMan-(13)-α/βMan O-glycosidic linkage conformation in 13C-labeled disaccharides and high-mannose oligosaccharides.” Biochemistry 58:546-60. http://doi.org/10.1021/acs.biochem.8b01050
Li, Z., I. Carmichael, and S. Ptasinska. 2018. "Dissociative electron attachment induced ring opening in five-membered heterocyclic compounds." Phys. Chem. Chem. Phys. 20:18271-18278. http://doi.org/10.1039/C8CP02718H
Li, Z., A.R. Milosavljevic, I. Carmichael, and S. Ptasinska. 2017. "Characterization of neutral radicals from a dissociative electron attachment process." Phys. Rev. Lett. 119:053402. http://doi.org/10.1103/PhysRevLett.119.053402.
Janik, I., I. Carmichael, and G.N.R. Tripathi. 2017. "Transient Raman spectra, structure and thermochemistry of the thiocyanate dimer radical anion in water." J. Chem. Phys. 146:214305. http://dx.doi.org/10.1063/1.4984267
Zhang, W., T. Turney, R. Meredith, Q. Pan, L. Sernau, X. Wang, M.J. Hadad, A. Cosica, T. Klepach, X. Hu, R.J. Woods, I. Carmichael, and A.S. Serianni. 2017. "Conformational populations of β‑(1→4) O‑Glycosidic linkages usingredundant NMR J‑couplings and circular statistics." J. Phys. Chem. B 121:3042-3058. http://dx.doi.org/10.1021/acs.jpcb.7b02252
Turney, T., Q. Pan, L. Sernau, I. Carmichael, W. Zhang, X. Wang, R. Woods, and A.S. Serianni. 2017. "O-acetyl side-chains in saccharides: redundant NMR spin-couplings and statistical models for acetate ester conformational analysis." J. Phys. Chem. B. 121(1):66-77. http://dx.doi.org/10.1021/acs.jpcb.6b10028
Ribar, A., K. Fink, Z. Li, S. Ptasinska, I. Carmichael, L. Feketeova, and S. Denifl. 2017. "Stripping off hydrogens in imidazole triggered by the attachment of a single electron." Phys. Chem. Chem. Phys. 19:6406-6415. http://dx.doi.org/10.1039/c6cp08773f
Bose-Basu, B., W. Zhang, J.L.W. Kennedy, M.J. Hadad, I. Carmichael, and A.S. Serianni. 2017. "13C-Labeled idohexopyranosyl rings: Effects of methyl glycosidation and C6 oxidation on ring conformational equilibria." J. Org. Chem. 82:1356−1370. http://dx.doi.org/10.1021/acs.joc.6b02399
Bury, C., I. Carmichael, and E.F. Garman. 2017. "OH cleavage from tyrosine: debunking a myth." J. Synchrotron Rad. 24:7-18. http://dx.doi.org/10.1107/S1600577516016775
Zhang, W., R. Meredith, M.-K. Yoon, I. Carmichael, and A.S. Serianni, 2017. "Saccharide structure and reactivity interrogated with stable isotopes", in Stereochemistry and Global Connectivity: The Legacy of Ernest L. Eliel, Aerican Chemical Society, Washington D.C. pp. 105-53. http://dx.doi.org/10.1021/bk-2017-1257.ch007
Hadad, M.J., W. Zhang, T. Turney, L. Sernau, X. Wang, R. Woods, A. Incandela, I. Surjancev, A. Wang, M-K. Yoon, A. Coscia, C. Euell, R. Meredith, I. Carmichael, and A.S. Serianni. 2017. "NMR Spin-Couplings in Saccharides: Relationships Between Structure, Conformation and the Magnitudes of JHH, JCH and JCC Values." In NMR in Glycoscience and Glycotechnology, edited by K. Katos and T. Peters. Royal Society of Chemistry. http://dx.doi.org/10.1039/9781782623946
Bury, C., J.E. McGeehan, A. Antson, I. Carmichael, M. Gerstel, M. Shevtsov, and E.F. Garman. 2016. "RNA protects a nucleoprotein complex against radiation damage." Acta Crystallogr. D72:648-657. http://dx.doi.org/10.1107/S2059798316003351
Bury, C., I. Carmichael, J.E. McGeehan, and E.F. Garman. 2016. "Radiation damage with nucleoprotein complexes studied by macromolecular X-ray crystallography." Radiat. Phys. Chem. 128:118-125. http://dx.doi.org/10.1016/j.radphyschem.2016.05.023
Li, Z, M.M. Dawley, I. Carmichael, and S. Ptasinska. 2016. "Electron induced fragmentation of methylated formamides." Int. J. Mass Spectrom. 410:36-46. http://dx.doi.org/10.1016/j.ijms.2016.10.008
Klepach, T., H. Zhao, X. Hu, W. Zhang, R. Stenutz, Matthew J. Hadad, I. Carmichael, and A.S. Serianni. 2015. "Informing saccharide structural NMR studies with density functional theory calculations." In Methods in Molecular Biology: Glycoinformatics, edited by T. Lutteke and M. Frank, 289-331. New York: Humana Press. http://dx.doi.org/10.1007/978-1-4939-2343-4_20
Dawley, M.M., K. Tanzer, I. Carmichael, S. Denifl, and S. Ptasinska. 2015. "Dissociative electron attachment to the gas-phase nucleobase hypoxanthine." J. Chem. Phys. 142:21501. http://dx.doi.org/10.1063/1.4921388
Bury, C., E. F. Garman, H.M. Ginn, R.B.G. Ravelli, I. Carmichael, G. Kneale, and J.E. McGeehan. 2015. "Radiation damage to nucleoprotein complexes in macromolecular crystallography." J. Synchrotron Radiat. 22:213-224. http://dx.doi.org/10.1107/S1600577514026289
Allan, E.G., M.C. Kander, I. Carmichael, and E.F. Garman. 2013. "To scavenge or not to scavenge, that is STILL the question." J. Synchrotron Radiat. 20:23-36. http://dx.doi.org/10.1107/S0909049512046237
Zhang, W., X. Hu, I. Carmichael, and A.S. Serianni. 2012. "Methyl [13C]glucopyranosiduronic acids: Effect of COOH ionization and exocyclic structure on NMR spin-couplings." J. Org. Chem. 112 (21):9521-9534. http://dx.doi.org/10.1021/jo3011182
Zhang, W. , I. Carmichael, and A.S. Serianni. 2011. "Rearrangement of 3-deoxy-D-erythro-hexos-2-ulose in aqueous solution: NMR evidence of 1,2-hydrogen transfer." J. Org. Chem. 76 (20):8151-8158. http://dx.doi.org/10.1021/jo200288t
Lewandowska, A., I. Carmichael, G. Horner, G. L. Hug, and B. Marciniak. 2011. "Steric effects on intramolecular reactivity in cyclic dipeptides: Conformational analysis validated by a combined MD/DFT approach." Chem. Phys. Lett. 512 (1-3):123-128. http://dx.doi.org/10.1016/j.cplett.2011.06.086
De la Mora, E., I. Carmichael, and E.F. Garman. 2011. "Effective scavenging at cryotemperatures: further increasing the dose tolerance of protein crystals." J. Synchrotron Radiat. 18:346-357. http://dx.doi.org/10.1107/S0909049511007163
Hu, Xiaosong, Wenhui Zhang, Ian Carmichael, and Anthony S. Serianni. 2010. "Amide cis-trans isomerization in aqueous solutions of N-formyl-D-glucosamine and N-acetyl-D-glucosamine: Chemical equilibria and exchange kinetics." J. Am. Chem. Soc. 132 (13):4641-4652. http://dx.doi.org/10.1021/ja9086787
Hu, X., I. Carmichael, and A.S. Serianni. 2010. "N-Acetyl side-chains in saccharides: New NMR J-coupling equations sensitive to CH-NH and NH-CO bond conformations in 2-acetamido-2-deoxy-aldohexopyranosyl rings chemical equilibria and exchange kinetics." J. Org. Chem. 75 (15):4899-4910. http://dx.doi.org/10.1021/jo100521g
Zhang, W., H. Zhao, I. Carmichael, and A.S. Serianni. 2009. "An NMR investigation of putative inter-residue H-bonding in methyl a-cellobioside in aqueous solution." Carbohyd. Res. 344 (12):1582-1587. http://dx.doi.org/10.1016/j.carres.2009.06.007
Strzelczak, Grazyna, Edyta Janeba-Bartoszewicz, Ian Carmichael, Bronislaw Marciniak, and Krzysztof Bobrowski. 2009. "Electron paramagnetic resonance (EPR) study of γ-radiation-induced radicals in 1,3,5-trithiane and its derivatives." Res. Chem. Intermed. 35 (4):507–517. http://dx.doi.org/10.1007/s11164-009-0054-4
Ranea, V.A., I. Carmichael, and W.F. Schneider. 2009. "A DFT investigation of intermediate steps in the hydrolysis of α−Al2O3(0001)." J. Phys. Chem. C 113 (6):2149-2158. http://dx.doi.org/10.1021/jp8069892
Lewandowska, Anna, Gordon L. Hug, Gerald Hörner, Ian Carmichael, Franciszek Kazmierczak, and Bronislaw Marciniak. 2009. "Chiral discrimination in the hydrogen-atom transfer between tyrosine and benzophenone in rigid peptides." Chem. Phys. Lett. 473 (4-6):348–353. http://dx.doi.org/10.1016/j.cplett.2009.03.085
Barker, A.I., R.J. Southworth-Davies, K.S. Paithankar, I. Carmichael, and E.F. Garman. 2009. "Room temperature scavengers for macromolecular crystallography: Increased lifetimes and modified dose dependence of the intensity decay." J. Synchrotron Radiat. 16:205-216. http://dx.doi.org/10.1107/S0909049509003343
Zhao, H., I. Carmichael, and A.S. Serianni. 2008. "Oligosaccharide trans-glycoside 3JCOCC Karplus curves are not equivalent: Effects of internal electronegative substituents." J. Org. Chem. 73 (8):3255-3257. http://dx.doi.org/10.1021/jo702288h
Ranea, V.A., I. Carmichael, and W.F. Schneider. 2008. "DFT characterization of coverage dependent molecular water absorption on α−Al2O3(0001)." Surf. Sci. 602 (1):268-275. http://dx.doi.org/10.1016/j.susc.2007.10.029
Klepach, T., W. Zhang, I. Carmichael, and A.S. Serianni. 2008. "13C-1H and 13C-13C NMR J-couplings in 13C-labeled N-acetyl-neuraminic acid: Correlations with molecular structure." J. Org. Chem. 73 (12):4376-4387. http://dx.doi.org/10.1021/jo702204x
Klepach, T., I. Carmichael, and A.S. Serianni. 2008. "13C-Labeled N-acetyl-neuraminic acid in aqueous solution: Detection and quantification of acyclic keto, hydrate and enol forms by 13C NMR." J. Am. Chem. Soc. 130 (36):11892-11900. http://dx.doi.org/10.1021/ja077565g
Hull, Katherine L., Ian Carmichael, Bruce C. Noll, and Kenneth W. Henderson. 2008. "Homo- and heterodimetallic geminal dianions derived from the bisphosphinimine {Ph2P(Me3Si)N}2CH2 and the alkali metals Li, Na and K." Chem. Eur. J. 14 (13):3939 – 3953. http://dx.doi.org/10.1002/chem.200701976
Zhao, H. Q., Q. F. Pan, W. H. Zhang, I. Carmichael, and A. S. Serianni. 2007. "DFT and NMR studies of 2JCOH, 3JHCOH and 3JCCOH spin-spin couplings in saccharides: C–O torsional bias and H-bonding in aqueous solution." J. Org. Chem. 72 (19):7071-7082. http://dx.doi.org/10.1021/jo0619884
Southworth-Davies, R.J., M.A. Medina, I. Carmichael, and E.F. Garman. 2007. "Observation of decreased radiation damage at higher dose rates in room temperature protein crystallography." Structure 15 (12):1531-1541. http://dx.doi.org/10.1016/j.str.2007.10.013
Bose-Basu, B., T. Klepach, G. Bondo, P.B. Bondo, W. Zhang, I. Carmichael, and A.S. Serianni. 2007. "13C–13C spin-spin coupling constants in saccharides: Structural correlations involving all carbons in aldohexopyranosyl rings." J. Org. Chem. 72 (20):7511-7522. http://dx.doi.org/10.1021/jo0706776
Zhu, Y., Q. Pan, T. Klepach, C. Thibaudeau, S. Zhao, I. Carmichael, and A.S. Serianni. 2006. "[13C, 15N]2-Acetamido-2-deoxy-D-aldohexoses and their methyl glycosides: Synthesis and NMR investigations of J-couplings involving 1H, 13C and 15N." J. Org. Chem. 71 (2):466-479. http://dx.doi.org/10.1021/jo051510k
Thomas, S.L., and I. Carmichael. 2006. "Hyperfine interactions in muonium-containing radicals." Physica B 374-375:290-294. http://dx.doi.org/10.1016/j.physb.2005.11.076
Stevens, F., V. Van Speybroeck, I. Carmichael, F. Callens, and M. Waroquier. 2006. "The Rh-ligand bond: RhX (X = C, N, O, F, P and C) molecules." Chem. Phys. Lett. 421 (1-3):281-286. http://dx.doi.org/10.1016/j.cplett.2006.01.102
Stevens, F., I. Carmichael, F. Callens, and M. Waroquier. 2006. "Density functional investigation of high-spin XY (X = Cr, Mo, W and Y = C,N,O) molecules." J. Phys. Chem. A 110 (14):4846-4853. http://dx.doi.org/10.1021/jp060717u
Päch, M., R.M. Macrae, and I. Carmichael. 2006. "Hydrogen and deuterium atoms in octasilsesquioxanes: Experimental and computational studies." J. Am. Chem. Soc. 128 (18):6111-6125. http://dx.doi.org/10.1021/ja055177d
Maiti, N. C., Y. P. Zhu, I. Carmichael, A. S. Serianni, and V. E. Anderson. 2006. "1JCH correlates with alcohol hydrogen bond strength." J. Org. Chem. 71 (7):2878-2880. http://dx.doi.org/10.1021/jo052389k
Juliarena, M.P., R.O. Lezna, M.R. Feliz, G.T. Ruiz, S. Thomas, G. Ferraudi, and I. Carmichael. 2006. "On the association and structure of radicals derived from dipyridil[3,2-a : 2 ' 3 '-c]phenazine. Contrast between the electrochemical, radiolytic, and photochemical reduction processes." J. Org. Chem. 71 (7):2870-2873. http://dx.doi.org/10.1021/jo051985b
Filipiak, P., D.M. Camaioni, R.W. Fessenden, I. Carmichael, and G.L. Hug. 2006. "Reactions of 1-hydroxy-1-methylethyl radicals with NO2-: Time-resolved electron spin resonance." J. Phys. Chem. A 110 (38):11046-11052. http://dx.doi.org/10.1021/jp062398c
Wisniowski, P., K. Bobrowski, P. Filipiak, I. Carmichael, and G.L. Hug. 2005. "Reactions of hydrogen atoms with α-(alkylthio)carbonyl compounds. Time-resolved ESR detection and DFT calculations." Res. Chem. Intermed. 31 (7-8):633-641. http://dx.doi.org/10.1163/1568567054909023
Wenska, G., K. Taras-Goslinska, B. Skalski, G.L. Hug, I. Carmichael, and B. Marciniak. 2005. "Generation of thiyl radicals by the photolysis of 5-iodo-4-thiouridine." J. Org. Chem. 70 (3):982-989. http://dx.doi.org/10.1021/jo048496g
Pan, Q, T. Klepach, I. Carmichael, and A.S. Serianni. 2005. "4JCOCCH and 4JCCCCH as probes of exocyclic hydroxymethyl group conformation in saccharides." J. Org. Chem. 70 (19):7542-7549. http://dx.doi.org/10.1021/jo050615k
Mahoney, J.M., K.A. Stucker, H. Jiang, N.R. Brinkmann, I. Carmichael, A.M. Beatty, B. Noll, and B.D. Smith. 2005. "Molecular recognition of trigonal oxyanions using a ditopic salt receptor: Evidence for anisotropic shielding surface around nitrate anion." J. Am. Chem. Soc. 127 (9):2922-2928. http://dx.doi.org/10.1021/ja0440295
LaVerne, J.A., I. Carmichael, and M.S. Araos. 2005. "Radical production in the radiolysis of liquid pyridine." J. Phys. Chem. A 109 (3):461-465. http://dx.doi.org/10.1021/jp045786s
Klepach, T. E., I. Carmichael, and A. S. Serianni. 2005. "Geminal 2JCCH spin-spin coupling constants as probes of the φ glycosidic torsion angle in oligosaccharides." J. Am. Chem. Soc. 127 (27):9781-9793. http://dx.doi.org/10.1021/ja040251y
Garrett, B.C., D.A. Dixon, D.M. Camaioni, D..M Chipman, M.A. Johnson, C.D. Jonah, G.A. Kimmel, J.H. Miller, T.N. Rescigno, P.J. Rossky, S.S. Xantheas, S.D. Colson, A.H. Laufer, D. Ray, P.F. Barbara, D.M. Bartels, K.H. Becker, K.H. Bowen, S.E. Bradforth, I. Carmichael, J.V. Coe, L.R. Corrales, J.P. Cowin, M. Dupuis, K.B. Eisenthal, J.A. Franz, M.S. Gutowski, T.L. Head-Gordon, K.D. Jordan, S.M. Kathmann, B.D. Kay, J.A. LaVerne, S.V. Lymar, T.E. Madey, C.W. McCurdy, D. Meisel, S. Mukamel, A.R. Nilsson, T.M. Orlando, N.G. Petrik, S.M. Pimblott, E. Rohlfing, J.R. Rustad, G.K. Schenter, S.J. Singer, A. Tokmakoff, L.-S. Wang, C. Wittig, and T.S. Zwier. 2005. "The role of water on electron-initiated processes and radical chemistry: Issues and scientific advances." Chem. Rev. 105 (1):355-390. http://dx.doi.org/10.1021/cr030453x
Wisniowski, P., K. Bobrowski, I. Carmichael, and G.L. Hug. 2004. "Bimolecular homolytic substitution (SH2) reaction with hydrogen atoms. Time-resolved ESR detection in the pulse radiolysis of a-(methylthio)acetamide." J. Am. Chem. Soc. 126 (44):14468-14474. http://dx.doi.org/10.1021/ja0458625
Thibaudeau, C., R. Stenutz, B. Hertz, T. Klepach, S. Zhao, Q. Wu, I. Carmichael, and A.S. Serianni. 2004. "Correlated C-C and C-O bond conformations in saccharide hydroxymethyl groups: Parameterization and application of redundant of 1H-1H, 13C-1H and 13C-13C NMR J-couplings." J. Am. Chem. Soc. 126 (48):15668-85. http://dx.doi.org/10.1021/ja0306718
Hug, G.L., D.M. Camaioni, and I. Carmichael. 2004. "EPR detection of HNO2.- in the radiolysis of aqueous nitrite and quantum chemical calculation of its stability and hyperfine parameters." J. Phys. Chem. A 108 (31):6599-604. http://dx.doi.org/10.1021/jp049487e
Filipiak, P., G.L. Hug, I. Carmichael, A. Korzeniowska-Sobczuk, K. Bobrowski, and B. Marciniak. 2004. "Lifetimes and modes of decay of sulfur-centered radical zwitterions containing carboxylate and phenyl groups." J. Phys. Chem. A 108 (31):6503-6512. http://dx.doi.org/10.1021/jp036962k
Brinkmann, N.R., and I. Carmichael. 2004. "B3LYP investigation of HPO2, trans-HOPO, cis-HOPO and their radical anions." J. Phys. Chem. A 108 (43):9390-9. http://dx.doi.org/10.1021/jp0402176
Macrae, R. M., and I. Carmichael. 2003. "Comparative theoretical study of Mu addition to the C=O and C=S bonds." Physica B 326 (1-4):81-84. http://dx.doi.org/10.1016/S0921-4526(02)01581-8
Wisniowski, P., I. Carmichael, R.W. Fessenden, and G.L Hug. 2002. "Evidence for b-scission in the oxidation of amino acids." J. Phys. Chem. A 106 (18):4573-4580. http://dx.doi.org/10.1021/jp0139383
Stenutz, R., I. Carmichael, G. Widmalm, and A.S. Serianni. 2002. "Hydroxymethyl group conformation in saccharides: Structural dependencies of 2JHH, 3JHH and 1JCH spin-spin coupling constants." J. Org. Chem. 67 (3):949-958. http://dx.doi.org/10.1021/jo010985i
Schuler, R.H., G. Albarrán, J. Zajicek, M.V. George, R.W. Fessenden, and I. Carmichael. 2002. "On the addition of •OH radicals to the ipso positions of alkyl-substituted aromatics: Production of 4-hydroxy-4-methyl-2,5-cyclohexadien-1-one in the radiolytic oxidation of p-cresol." J. Phys. Chem. A 106 (50):12178-12183. http://dx.doi.org/10.1021/jp021807b
Korzeniowska-Sobczuk, A., G.L. Hug, I. Carmichael, and K. Bobrowski. 2002. "Spectral, kinetics, and theoretical studies of radical cations derived from thioanisole and its carboxylic derivative." J. Phys. Chem. A 106 (40):9251-9260. http://dx.doi.org/10.1021/jp021039o
Macrae, R.M., and I. Carmichael. 2001. "Density functional studies of hydrogen atom addition to the C=S bond." J. Phys. Chem. A 105 (14):3641-3651. http://dx.doi.org/10.1021/jp004170+
Cloran, F., I. Carmichael, and A.S. Serianni. 2001. "2-Deoxy-b-D-erythro-pentofuranose: Hydroxymethyl group conformation and substituent effects on molecular structure, ring geometry and NMR spin-spin coupling constants from quantum chemical calculations." J. Am. Chem. Soc. 123 (20):4781-4791. http://dx.doi.org/10.1021/ja002525x
Hug, G.L., I. Carmichael, and R.W. Fessenden. 2000. "Direct EPR observation of the aminomethyl radical during the radiolysis of glycine." J. Chem. Soc.-Perkin Trans. 2 (5):907-908. http://dx.doi,org/10.1039/B002283G
Guldi, D.M., H. Hungerbühler, I. Carmichael, K.-D. Asmus, and M. Maggini. 2000. "[6-6]-Closed versus [6-5]-open isomers of imino- and methanofullerenes: A comparison with pristine C60 and C59N•." J. Phys. Chem. A 104 (38):8601-8608. http://dx.doi.org/10.1021/jp0016838
Galasso, V., and I. Carmichael. 2000. "Density functional theory study of ultrashort and overlong C-C single bonds and of the lowest nonbonding C…C distance." J. Phys. Chem. A 104 (26):6221-6226. http://dx.doi.org/10.1021/jp0002291
Cloran, F., Y. Zhu, J. Osborn, I. Carmichael, and A.S. Serianni. 2000. "2-Deoxy-b-D-ribofuranosylamine: Quantum mechanical calculation of molecular structure and NMR spin-spin coupling constants in nitrogen-containing saccharides." J. Am. Chem. Soc. 122 (27):6435-6448. http://dx.doi.org/10.1021/ja994544g
Cloran, F., I. Carmichael, and A.S. Serianni. 2000. "2JCOC Spin-coupling constants across glycosidic linkages exhibit a valence bond-angle dependence." J. Am. Chem. Soc. 122 (2):396-397. http://dx.doi.org/10.1021/ja992532p
Carmichael, I. 2000. "Theoretical studies on sulfur-containing radical ions." Nukleonika 45 (1):11-17
Bose-Basu, B., J. Zajicek, G. Bondo, S. Zhao, M. Kubsch, I. Carmichael, and A.S. Serianni. 2000. "Deuterium nuclear spin-lattice relaxation times and quadrupolar coupling constants in isotopically-labeled saccharides." J. Magn. Reson. 144:207-216. http://dx.doi.org/10.1006/jmre.2000.2045
Bonifacic, M., D.A. Armstrong, I. Carmichael, and K.-D. Asmus. 2000. "b-Fragmentation and other reactions involving aminyl radicals from amino acids." J. Phys. Chem. B 104 (3):643-649. http://dx.doi.org/10.1021/jp993390o
Cloran, F., I. Carmichael, and A.S. Serianni. 1999. "Density functional calculations on disaccharide mimics: Studies of molecular geometries and trans-0-glycosidic 3JCOCH and 3JCOCC spin-couplings." J. Am. Chem. Soc. 121 (42):9843-9851. http://dx.doi.org/10.1021/ja984384t
Cloran, F., I. Carmichael, and A.S. Serianni. 1999. "13C-1H and 13C-13C spin coupling behavior in aldofuranosyl rings from density functional theory." J. Phys. Chem. A 103 (19):3783-3795. http://dx.doi.org/10.1021/jp9905676
Guldi, D.M., I. Carmichael, H. Hungerbühler, K.-D. Asmus, and M. Maggini. 1998. "[6-6]-Closed and [6-5]-open isomers of aza- and methanofullerenes probed by steady-state and transient spectroscopy." In Fullerenes (Proceedings of the Symposium on Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials). edited by K.M. Kadish and R.S. Ruoff, 268-272. Pennington, NJ: The Electrochem. Soc.
Bose, B., S. Zhao, R. Stenutz, F. Cloran, P. Bondo, G. Bondo, B. Hertz, I. Carmichael, and A.S. Serianni. 1998. "Three-bond C-O-C-C spin-coupling constants in carbohydrates: Development of a Karplus relationship." J. Am. Chem. Soc. 120 (43):11158-11173. http://dx.doi.org/10.1021/ja981127f
Kennedy, J., J. Wu, K. Drew, I. Carmichael, and A.S. Serianni. 1997. "Carbohydrate reaction intermediates: Effect of ring oxygen protonation on the structure and conformation of aldofuranosyl rings." J. Am. Chem. Soc. 119 (38):8933-45. http://dx.doi.org/10.1021/ja963727p
Church, T.J., I. Carmichael, and A.S. Serianni. 1997. "13C-1H and 13C-13C spin-coupling constants in methyl b-D-ribofuranoside and methyl 2-dioxy-b-D-erythro-pentofuranoside: Correlations with molecular structure and conformation." J. Am. Chem. Soc. 119 (38):8946-64. http://dx.doi.org/10.1021/ja970231e
Carmichael, I. 1997. "Theoretical studies on some S∴N three-electron bonded radical cations." Acta Chem. Scand. 51 (5):567-71. http://dx.doi.org/10.3891/acta.chem.scand.51-0567
Carmichael, I. 1997. "Atomic spin densities from correlation consistent basis sets." J. Phys. Chem. A 101 (25):4633-4636. http://dx.doi.org/10.1021/jp9704022
Bandyopadhyay, T., J. Wu, W. A. Stripe, I. Carmichael, and A. S. Serianni. 1997. "13C-1H and 13C-13C spin couplings in [2'-C-13]2'- deoxyribonucleosides: Correlations with molecular structure." J. Am. Chem. Soc. 119 (7):1737-1744. http://dx.doi.org/10.1021/ja961622g
Podlasek, C.A., W.A. Stripe, I. Carmichael, M. Shang, B. Basu, and A.S. Serianni. 1996. "13C-1H spin-coupling constants in the b-D- ribofuranosyl ring: Effect of ring conformation on coupling magnitudes." J. Am. Chem. Soc. 118 (6):1413-1425. http://dx.doi.org/10.1021/ja9519647
Church, T., I. Carmichael, and A.S. Serianni. 1996. "Two-bond 13C- 13C spin-coupling constants in carbohydrates: Effect of structure on coupling magnitude and sign." Carbohyd. Res. 280 (2):177-186. http://dx.doi.org/10.1016/0008-6215(95)00311-8
Serianni, A.S., J. Wu, and I. Carmichael. 1995. "One-bond 13C- 1H spin-coupling constants in aldofuranosyl rings: Effect of conformation on coupling magnitude." J. Am. Chem. Soc. 117 (33):8645-8650. http://dx.doi.org/10.1021/ja00138a021
Carmichael, I. 1995. "Correlation effects on the hyperfine splitting in HNCN." J. Phys. Chem. 99 (18):6832-6835. http://dx.doi.org/10.1021/j100018a013
Carmichael, I. 1994. "Hyperfine splitting in N4 + from ab initio calculation." J. Phys. Chem. 98 (19):5044-5048. http://dx.doi.org/10.1021/j100070a016
Carmichael, I. 1994. "Hyperfine splitting in HOCO from ab initio calculation." J. Phys. Chem. 98 (23):5896-5901. http://dx.doi.org/10.1021/j100074a013
Murov, S.L., I. Carmichael, and G.L. Hug. 1993. Handbook of Photochemistry. 2nd ed. New York: Marcel Dekker.
Carmichael, I., D.M. Chipman, C.A. Podlasek, and A.S. Serianni. 1993. "Torsional effects on the one-bond 13C– 13C spin coupling constant in ethylene glycol: Insights into the behavior of 1JCC in carbohydrates." J. Am. Chem. Soc. 115 (23):10863-10870. http://dx.doi.org/10.1021/ja00076a050
Carmichael, I. 1993. "Ab initio quadratic configuration interaction calculation of indirect NMR spin-spin coupling constants." J. Phys. Chem. 97 (9):1789-1792. http://dx.doi.org/10.1021/j100111a013
Hug, G.L., and I. Carmichael. 1992. Compendium of Bimolecular Photochemical Data.
Carmichael, I., G.L. Hug, and S.L. Murov. 1992. Compendium of Unimolecular Photophysical Data.
Chipman, D.M., I. Carmichael, and D. Feller. 1991. "Molecular orbital studies of hyperfine coupling constants in the H2CN and H(HO)CN radicals." J. Phys. Chem. 95 (12):4702-4708. http://dx.doi.org/10.1021/j100165a021
Carmichael, I. 1991. "Ab initio quadratic configuration interaction calculations of isotropic hyperfine coupling constants." J. Phys. Chem. 95 (1):108-111. http://dx.doi.org/10.1021/j100154a025
Carmichael, I. 1991. "Ab initio quadratic configuration interaction calculation of the isotropic hyperfine coupling constants in the ethyl radical." J. Phys. Chem. 95 (16):6198-6201. http://dx.doi.org/10.1021/j100169a029
Bonneau, R., I. Carmichael, and G.L. Hug. 1991. "Molar absorption coefficients of transient species in solution." Pure and Applied Chemistry 63 (2):289-299
Jeevarajan, A.S., I. Carmichael, and R.W. Fessenden. 1990. "ESR measurement of the pKa of carboxyl radical and ab initio calculation of the carbon-13 hyperfine constant." J. Phys. Chem. 94 (4):1372-1376. http://dx.doi.org/10.1021/j100367a033
Carmichael, I., and G.L. Hug. 1990. "Bibliographies on radiation chemistry: VII. Triplet-triplet absorption spectra. Part E (Jan., 1987 - Dec., 1989)." Radiat. Phys. Chem. 36 (6):829-843. http://dx.doi.org/10.1016/1359-0197(90)90187-M
Carmichael, I. 1990. "Ab initio coupled-cluster calculations of isotropic hyperfine splitting in some diatomic hydrides." J. Phys. Chem. 94 (15):5734-5740. http://dx.doi.org/10.1021/j100378a025
Carmichael, I. 1990. "Isotropic coupling constant for the nitrogen atom from correlated calculations based on spin-unrestricted wavefunctions." J. Chem. Phys. 93 (1):863-864. http://dx.doi.org/10.1063/1.459459
Carmichael, I., and G.L. Hug. 1989. "Spectroscopy and intramolecular photophysics of triplet states." In Handbook of Organic Photochemistry, edited by J.C. Scaiano, 369-403. CRC Press.
Carmichael, I. 1989. "Isotropic coupling constants for the atoms B–F from correlated calculations based on spin-unrestricted wave functions." J. Phys. Chem. 93 (1):190-193. http://dx.doi.org/10.1021/j100338a040
Carmichael, I. 1989. "Ab initio calculation of the hyperfine coupling constants in B2." J. Chem. Phys. 91 (2):1072-1078. http://dx.doi.org/10.1063/1.457179
Helman, W.P., G.L. Hug, I. Carmichael, and A.B. Ross. 1988. "Numeric databases on the kinetics of transient species in solution." Radiat. Phys. Chem. 32 (1):89-93. http://dx.doi.org/10.1016/1359-0197(88)90019-7
Carmichael, I., G.L. Hug, W.P. Helman, and A.B. Ross. 1987. "Numeric databases on photochemistry and photophysics: Primary excited-state processes." In Computer Handling and Dissemination of Data, edited by P.S. Glaeser, 295-299. New York: Elsevier Science Publishers.
Carmichael, I., and G.L. Hug. 1987. "A unified analysis of noncomparative methods for measuring the molar absorptivity of triplet-triplet transitions." Appl. Spectrosc. 41 (6):1033-1038. http://dx.doi.org/10.1366/0003702874448012
Carmichael, I., and G.L. Hug. 1987. "Bibliographies on radiation chemistry: VII. Triplet-triplet absorption spectra. Part D (Jan., 1985 - Dec., 1986)." Radiat. Phys. Chem. 29 (4):315-324. http://dx.doi.org/10.1016/1359-0197(87)90038-5
Carmichael, I., W.P. Helman, and G.L. Hug. 1987. "Extinction coefficients of triplet-triplet absorption spectra of organic molecules in condensed phases: A least-squares analysis." J. Phys. Chem. Ref. Data 16 (2):239-260. http://dx.doi.org/10.1063/1.555782
Carmichael, I. 1987. "Ab initio configuration interaction study of the structure and magnetic properties of radicals and radical ions derived from group 13-15 trihydrides." Chem. Phys. 116 (3):351-367. http://dx.doi.org/10.1016/0301-0104(87)80204-5
Carmichael, I. 1987. "Ab initio configuration interaction study of the hyperfine coupling in F2–." J. Phys. Chem. 91 (26):6443-6445. http://dx.doi.org/10.1021/j100310a001
Helman, W.P., G.L. Hug, I. Carmichael, and A.B. Ross. 1986. "Development and use of numeric databases for properties of metastable chemical species in solution." J. Chem. Inf. Comput. Sci. 26 (3):99-104. http://dx.doi.org/10.1021/ci00051a003
Carmichael, I., and G.L. Hug. 1986. "Triplet-triplet absorption spectra of organic molecules in condensed phases." J. Phys. Chem. Ref. Data 15 (1):1-250. http://dx.doi.org/10.1063/1.555770
Carmichael, I. 1986. "Ab initio molecular orbital calculations on "isolated" vibrational frequencies in AMe3 radicals and radical ions (A = B-,C,N+, Al -, Si, P+)." J. Phys. Chem. 90 (10):2057-2060. http://dx.doi.org/10.1021/j100401a017
Carmichael, I. 1986. "Structure and magnetic properties of AH3 and AMe3 inorganic radicals and radical ions (A = Al -,Si, and P+) by ab initio calculation." Inorg. Chim. Acta 117 (1):75-79. http://dx.doi.org/10.1016/s0020-1693(00)88069-x
Webster, B.C., M. Hilczer, M.J. Ramos, and I. Carmichael. 1985. "The inclusion of d-type Gaussian functions in the analytic method for the calculation of electrostatic molecular potentials. Interaction of a proton or a positive muon with carbon monoxide." J. Chem. Soc.-Faraday Trans II 81:1761-1769. http://dx.doi.org/10.1039/f29858101761
Hug, G.L., and I. Carmichael. 1985. "A critique of excitation models for partial saturation of transient absorbance." J. Photochem. 31 (2-3):179-192. http://dx.doi.org/10.1016/0047-2670(85)85086-3
Carmichael, I., and G.L. Hug. 1985. "A note on the total depletion method of measuring extinction coefficients of triplet-triplet transitions." J. Phys. Chem. 89 (19):4036-4039. http://dx.doi.org/10.1021/j100265a021
Carmichael, I., and G.L. Hug. 1985. "Bibliographies on radiation chemistry: VII. Triplet-triplet absorption spectra. Part C (April 1982 – Dec. 1984)." Radiat. Phys. Chem. 26 (4):229-246. http://dx.doi.org/10.1016/0146-5724(85)90191-8
Carmichael, I., and J. Bentley. 1985. "Comparison of the magnetic properties and harmonic force fields of NO2 and CO2– by ab initio calculation." J. Phys. Chem. 89 (13):2951-2954. http://dx.doi.org/10.1021/j100259a049
Carmichael, I. 1985. "Ab initio molecular orbital calculations on the tert-butyl radical, its isoelectronic neighboring radical ions, and their third-row congeners." J. Phys. Chem. 89 (22):4727-4732. http://dx.doi.org/10.1021/j100268a016
Bentley, J., and I. Carmichael. 1985. "Electron spin properties of complexes formed by Li or Na with CO2." J. Phys. Chem. 89 (19):4040-4042. http://dx.doi.org/10.1021/j100265a022
Gillis, H.A., and I. Carmichael. 1983. "Bibliographies on radiation chemistry: VIII. Radiation chemistry of crystalline ice." Radiat. Phys. Chem. 22 (6):981-987. http://dx.doi.org/10.1016/0146-5724(83)90164-4
Carmichael, I., and K. Funabashi. 1983. "Absorption spectra of dimer negative ions." J. Chem. Phys. 78 (1):23-26. http://dx.doi.org/10.1063/1.444547
Hug, G.L., and I. Carmichael. 1982. "Application of the photoinduced electron transfer model to the hydrated electron spectrum." J. Phys. Chem. 86 (17):3410-3415. http://dx.doi.org/10.1021/j100214a029
Carmichael, I., and G.L. Hug. 1982. "Bibliographies on radiation chemistry: VII. Triplet–triplet absorption spectra part A (1941-75)." Radiat. Phys. Chem. 20 (2):119-134. http://dx.doi.org/10.1016/0146-5724(82)90079-6
Carmichael, I., and G.L. Hug. 1982. "Bibliographies on radiation chemistry: VII. Triplet–triplet absorption spectra. Part B (1976 – April, 1982)." Radiat. Phys. Chem. 20 (3):179-197. http://dx.doi.org/10.1016/0146-5724(82)90086-3
Carmichael, I., K. Funabashi, A.B. Ross, and W.P. Helman. 1981. "Bibliographies on radiation chemistry: IV. Trapped electrons in glasses." Radiat. Phys. Chem. 17 (6):309-327. http://dx.doi.org/10.1016/0146-5724(81)90029-7
Bentley, J., and I. Carmichael. 1981. "Ab initio calculation of the structures and properties of some lithium–Lewis base complexes." J. Phys. Chem. 85 (25):3821-3826. http://dx.doi.org/10.1021/j150625a021
Carmichael, I. 1980. "Moment theory analysis of e–ROH optical absorption spectra." J. Phys. Chem. 84 (10):1076-1083. http://dx.doi.org/10.1021/j100447a002
Carmichael, I., and B.C. Webster. 1979. "Compton profiles of solvated electrons." Chem. Phys. Lett. 61 (1):96-99. http://dx.doi.org/10.1016/0009-2614(79)85094-0
Carmichael, I., S.J. Sheng, and G.L. Hug. 1979. "Environmental effects on radiation rate constants with applications to linear polyenes." J. Chem. Phys. 70 (11):5339-5340. http://dx.doi.org/10.1063/1.437306
Carmichael, I., and H. Paul. 1979. "CIDEP during photolysis of di-tert-butyl ketone." Chem. Phys. Lett. 67 (2-3):519-523. http://dx.doi.org/10.1016/0009-2614(79)85218-5
Carmichael, I. 1979. "Response to "Parity and differentiability restrictions on the electric field dependence of the mobility of charged particles in gases and liquids"." J. Chem. Phys. 70 (3):1576. http://dx.doi.org/10.1063/1.437559
Webster, B.C., and I. Carmichael. 1978. "Numerical solution of semicontinuum models for excess electrons." J. Chem. Phys. 68:4086-92. http://dx.doi.org/10.1063/1.436321
Mozumder, A., and I. Carmichael. 1978. "Effect of field–mobility on the escape probability. I. Electrons photoinjected in neopentane." J. Chem. Phys. 68:3808-13. http://dx.doi.org/10.1063/1.436186
Funabashi, K., I. Carmichael, and W.H. Hamill. 1978. "Photon-induced electron transfer transitions of the solvated electrons." J. Chem. Phys. 69 (6):2652-2656. http://dx.doi.org/10.1063/1.436913
Carmichael, I. 1978. "Spectral moments of solvated electrons." Chem. Phys. Lett. 56 (2):339-342. http://dx.doi.org/10.1016/0009-2614(78)80255-3
Carmichael, I. 1978. "Solvated electron wave functions." J. Chem. Phys. 68 (10):4644-4650. http://dx.doi.org/10.1063/1.435572
Carmichael, I., and B. Webster. 1974. "Continuum models for solvated electrons." J. Chem. Soci.-Faraday Trans II 70 (9):1570-1577. http://dx.doi.org/10.1039/f29747001570