Karl K. Irikura -- publications

  1. Dynamics of DNA Oligomers. Tidor, Bruce; Irikura, Karl K.; Brooks, Bernard R.; Karplus, Martin. J. Biomolec. Struct. Dyn. 1983, 1, 231-252.
  2. Transition from B to Z DNA: Contribution of Internal Fluctuations to the Configurational Entropy Difference. Irikura, K. K.; Tidor, B.; Brooks, B. R.; Karplus, M. Science (Washington, D. C.) 1985, 229, 571-572.
  3. Steric Effects on the Synthesis, Structure, Reactivity and Selectivity of t-Phosphine Rhodium Complex Hydroformylation Catalysts. Oswald, A. A.; Hendriksen, D. E.; Kastrup, R. V.; Irikura, K.; Mozeleski, E. J.; Young, D. A.  Phosphorus, Sulfur and Silicon and the Related Elements 1987, 30, 237-240.
  4. Thermochemistry of Silaethylene and Methylsilylene from Experiment and Theory. Shin, Seung Koo; Irikura, Karl K.; Beauchamp, J. L.; Goddard, W. A. III. J. Am. Chem. Soc. 1988, 110, 24-30.
  5. Osmium Tetroxide and Its Fragment Ions in the Gas Phase: Reactivity with Hydrocarbons and Small Molecules. Irikura, Karl K.; Beauchamp, J. L. J. Am. Chem. Soc. 1989, 111, 75-85.
  6. Prospects for the Involvement of Transition Metals in the Chemistry of Diffuse Interstellar Clouds: Formation of FeH+ by Radiative Association. Irikura, Karl K.; Goddard, W. A. III; Beauchamp, J. L. Int. J. Mass Spectrom. Ion Proc. 1990, 99, 213-222.
  7. Gas-Phase Synthesis of Metalloporphyrin Ions. Irikura, Karl K.; Beauchamp, J. L. J. Am. Chem. Soc. 1991, 113, 2767-2768.
  8. Methane Oligomerization in the Gas Phase by Third-Row Transition Metal Ions. Irikura, Karl K.; Beauchamp, J. L. J. Am. Chem. Soc. 1991, 113, 2769-2770.
  9. Electronic Structure Considerations for Methane Activation by Third-Row Transition Metal Ions. Irikura, Karl K.; Beauchamp, J. L. J. Phys. Chem. 1991, 95, 8344-8351.
  10. Singlet-Triplet Gaps in Substituted Carbenes CXY (X, Y = H, F, Cl, Br, I, SiH3). Irikura, Karl K.; Goddard, W. A. III; Beauchamp, J. L. J. Am. Chem. Soc. 1992, 114, 48-51.
  11. Electronic Spectrum of the SiCl3 Radical. Irikura, K. K.; Johnson, R. D. III; Hudgens, J. W. J. Phys. Chem.1992, 96, 4306-4310.
  12. Detection of CH2 (X 3B1) Radicals by 3+1 Resonance Enhanced Multiphoton Ionization Spectroscopy. Irikura, K. K.; Hudgens, J. W. J. Phys. Chem. 1992, 96, 518-519.
  13. Two New Electronic States of CH2. Irikura, K. K.; Johnson, R. D. III; Hudgens, J. W. J. Phys. Chem.1992, 96, 6131-6133.
  14. Detection of 11BF and 10BF by Resonance-Enhanced Multiphoton Ionization Spectroscopy. Irikura, K. K.; Johnson, R. D. III; Hudgens, J. W. Appl. Phys. Lett. 1993, 62, 1697-1698.
  15. A New Rydberg Series in Atomic Boron. Irikura, K. K.; Johnson, R. D. III; Hudgens, J. W. J. Opt. Soc. Am. B 1993, 10, 763-764.
  16. New Ways to Optically Detect CH2 and HCF Radicals Using Resonance Enhanced Multiphoton Ionization Spectroscopy. Hudgens, J. W.; Johnson, R. D. III; Irikura, K. K. In Laser Techniques for State-Selected and State-to-State Chemistry; Ng, C.-Y., Ed.; Proc. SPIE--Int. Soc. Opt. Eng. 1993, 1858, 15-21.
  17. Energetics of Third-Row Transition Metal Methylidene Ions MCH2+ (M = La, Hf, Ta, W, Re, Os, Ir, Pt, Au). Irikura, K. K.; Goddard, W. A. III J. Am. Chem. Soc. 1994, 116, 8733-8740.
  18. Excited Electronic States of PF2. Johnson, R. D. III; Irikura, K. K. Chem. Phys. Lett. 1994, 228, 273-278.
  19. New Spectroscopy of Free Radicals Produced by the Reactions of Fluorine and Chlorine with Diborane. Hudgens, Jeffrey W.; Irikura, Karl K.; Johnson, Russell D. III In Laser Techniques for State-Selected and State-to-State Chemistry; Hepburn, John W., Ed.; Proc. SPIE--Int. Soc. Opt. Eng. 1994, 2124, 108-115.
  20. Post-Ionization Chemical Separation: A Mass-Spectrometric Technique for Isotopic Analysis of Mixtures. Irikura, Karl K.; Fowles, Edmund H.; Beauchamp, J. L. Analyt. Chem. 1994, 66, 3447-3448.
  21. Matrix Isolation Study of the Interaction of Excited Neon Atoms with CF4. Infrared Spectra of CF3+ and CF3-. Forney, D.; Jacox, M. E.; Irikura, K. K. J. Chem. Phys. 1994, 101, 8290-8296.
  22. Structure and Thermochemistry of Sulfur Fluorides SFn and Their Ions SFn+ (n = 1-5). Irikura, K. K. J. Chem. Phys. 1995, 102, 5357-5367.
  23. Spectroscopy of the Fluoromethylene Radicals HCF and DCF by 2+1 Resonance Enhanced Multiphoton Ionization Spectroscopy and by ab Initio Calculation. Irikura, K. K.; Hudgens, J. W.; Johnson, R. D. III J. Chem. Phys. 1995, 103, 1303-1308.
  24. Matrix Isolation Study of the Interaction of Excited Neon Atoms with SiF4. Infrared Spectra of SiF3+ and SiF3-. Jacox, M. E.; Irikura, K. K.; Thompson, W. E. J. Chem. Phys. 1995, 103, 5308-5314.
  25. Thermochemistry of Disulfur Decafluoride, S2F10. Irikura, Karl K. J. Chem. Phys. 1995, 103, 10162-10168.
  26. Protonated para-Benzoquinone. Irikura, Karl K.; Meot-Ner, M; Sieck, L. Wayne; Fant, Andrew D.; Liebman, Joel F. J. Org. Chem. 1996, 61, 3167-3171. (reprint)
  27. Matrix Isolation Study of the Interaction of Excited Neon Atoms with BCl3. Infrared Spectra of BCl3+, BCl2+, and BCl3-. Jacox, Marilyn E.; Irikura, Karl K.; Thompson, Warren E. J. Chem. Phys.1996, 104, 8871-8878.
  28. Microwave Spectrum, Large-amplitude Motions, and ab Initio Calculations for N2O5. Grabow, J.-U.; Andrews, A. M.; Fraser, G. T.; Irikura, K. K.; Suenram, R. D.; Lovas, F. J.; Lafferty, W. J.; Domenech, J. L. J. Chem. Phys. 1996, 105, 7249-7262.
  29. The Vibrational Spectra of Molecular Ions Isolated in Solid Neon. XIV. CH3F+, CH3Cl+, CH3Br+, and Their Ylidion Isomers. Lugez, Catherine L.; Forney, Daniel; Jacox, Marilyn E.; Irikura, Karl K. J. Chem. Phys. 1997, 106, 489-503.
  30. Nearly ab Initio Thermochemistry: The Use of Reaction Schemes. Application to IO and HOI. Hassanzadeh, P.; Irikura, K. K. J. Phys. Chem. A 1997, 101, 1580-1587. (reprint)
  31. Electronic Structure of the BF2 Radical Determined by ab initio Calculations and Resonance Enhanced Multiphoton Ionization Spectroscopy. Atkinson, Dean B.; Irikura, Karl K.; Hudgens, Jeffrey W. J. Phys. Chem. A 1997, 101, 2045-2049.
  32. Rotational and Vibrational Spectroscopy and Ideal Gas Heat Capacity of HFC 134a (CF3CFH2). Xu, Li-Hong; Andrews, A. M.; Fraser, G. T.; Lovas, F. J.; Cavanagh, R. R.; Grabow, J.-U.; Stahl, W.; Irikura, K. K.; Crawford, M. K.; Smalley, R. J. J. Phys. Chem. A 1997, 101, 2288-2297.
  33. Summary Report: Symposium on Computational Thermochemistry (Computers in Chemistry Division, American Chemical Society, 212th National Meeting, Orlando, Florida, August 25-29, 1996).* Irikura, Karl K.; Frurip, David J. NISTIR 5973, 1997. Text (pdf)
  34. Ab Initio Ionization and Excitation Spectra Involving IO (X 2P) and IO+ (X 3S-, a 1D, b 1S+). Hassanzadeh, Parviz; Irikura, Karl K.; Johnson, Russell D. III J. Phys. Chem. A 1997, 101, 6897-6902. (reprint)
  35. Computational Thermochemistry. Irikura, Karl K.; Frurip, David J. In Computational Thermochemistry: Prediction and Estimation of Molecular Thermodynamics; Irikura, Karl K.; Frurip, David J., Eds.; ACS Symp. Ser. 677; ACS: Washington DC, 1998.
  36. Essential Statistical Thermodynamics.* Irikura, Karl K. In Computational Thermochemistry: Prediction and Estimation of Molecular Thermodynamics; Irikura, Karl K.; Frurip, David J., Eds.; ACS Symp. Ser. 677; ACS: Washington DC, 1998. Text (pdf)
  37. Worked Examples.* Irikura, Karl K.; Frurip, David J. In Computational Thermochemistry: Prediction and Estimation of Molecular Thermodynamics; Irikura, Karl K.; Frurip, David J., Eds.; ACS Symp. Ser. 677; ACS: Washington DC, 1998.
  38. Glossary of Common Terms and Abbreviations in Quantum Chemistry.* Irikura, Karl K. In Computational Thermochemistry: Prediction and Estimation of Molecular Thermodynamics; Irikura, Karl K.; Frurip, David J., Eds.; ACS Symp. Ser. 677; ACS: Washington DC, 1998.
  39. Experimental and ab Initio Study of the Infrared Spectra of Ionic Species Derived from PF5, PF3, and F3PO and Trapped in Solid Neon. Lugez, Catherine L.; Irikura, Karl K.; Jacox, Marilyn E.  J. Chem. Phys. 1998, 108, 8381-8393.
  40. Vibrational Anharmonicities from Estimated Fourth Derivatives:  Diatomic Molecules. Hassanzadeh, Parviz; Irikura, Karl K.  J. Comput. Chem. 1998, 19, 1315-1324.
  41. Infrared Spectra of Molecular Ions Derived from the Hydrogen and Methyl Halides Trapped in Solid Neon. Lugez, Catherine L.; Forney, Daniel; Jacox, Marilyn E. Irikura, Karl K.; Thompson, Warren E.  J. Mol. Struct. 1998, 449, 111-118.
  42. Systematic Errors in ab Initio Bond Dissociation Energies.  Irikura, Karl K.  J. Phys. Chem. A 1998, 102, 9031-9039. (reprint)
  43. Gas Phase Thermochemistry of Iron Oxides and Hydroxides: Portrait of a Super-Efficient Flame Suppressant.  Kellogg, C. Brian; Irikura, Karl K.  J. Phys. Chem. A. 1999, 103, 1150-1159.
  44. Acetylacetonate (acac) Anion in the Gas Phase:  Predicted Structures, Vibrational Spectra, and Photodetachment Energies.  Irikura, Karl K.  Int. J. Mass Spectrom. 1999, 185/186/187, 577-587.
  45. Extracting Thermochemical Information from ab Initio Data.  Irikura, Karl K.  In Energetics of Stable Molecules and Reactive Intermediates; Minas da Piedade, M. E., Ed.; Kluwer:  Dordrecht, 1999.
  46. The Ionization Energy of CF3:  When Does Entropy Matter in Gas-phase Reactions?  Irikura, Karl K.  J. Am. Chem. Soc. 1999, 121, 7689-7695. (reprint)
  47. Predicting Unexpected Chemical Reactions by Isopotential Searching.  Irikura, Karl K.; Johnson, R. D. III  J. Phys. Chem. A, 2000, 104, 2191-2194. (reprint)
  48. Electronic Structure of BCl Determined by Ab Initio Calculations and Resonance-Enhanced Multiphoton Ionization Spectroscopy.  Irikura, Karl K.; Johnson, R. D. III; Hudgens, J. W.  J. Phys. Chem. A  2000, 104, 3800-3805. (reprint)
  49. Electron-Impact Total Ionization Cross Sections of Molecular Ions.*  Kim, Yong-Ki; Irikura, Karl K.; Ali, M. A. J. Res. NIST  2000, 105, 285-291.
  50. Electron-Impact Total Ionization Cross Sections of SFx (x = 1-5).  Ali, M. Asgar; Irikura, Karl K.; Kim, Yong-Ki  Int. J. Mass Spectrom. 2000, 201, 187-195.
  51. The Reaction of BF3 with H2O.  Infrared Spectrum of BF2OH Trapped in Solid Neon.  Jacox, Marilyn E.; Irikura, Karl K.; Thompson, Warren E.,  J. Chem. Phys. 2000, 113, 5705-5715.
  52. Electron-Impact Ionization Cross Sections for Polyatomic Molecules, Radicals, and Ions.*  Kim, Yong-Ki; Irikura, Karl K.,  In American Institute of Physics Conference Proceedings 543, Atomic and Molecular Data and Their Applications; Berrington, K. A.; Bell, K. L., Eds.; American Institute of Physics:  College Park, Maryland, 2000.
  53. Electron-Impact Total Ionization Cross Sections of Hydrocarbon Ions.*  Irikura, Karl K.; Kim, Yong-Ki; Ali, M. A.  J. Res. NIST  2002, 107, 63-67.
  54. New Empirical Procedures for Improving ab Initio Energetics.  Irikura, Karl K. J. Phys. Chem. A  2002, 106, 9910-9917. (reprint)
  55. Electron-Impact Total Ionization Cross Sections of the Chlorofluoromethanes.  Irikura, Karl K.; Ali, M. Asgar; Kim, Yong-Ki  Int. J. Mass Spectrom. 2003, 222, 189-200.
  56. Ab Initio Characterization of the Weakly Bound Anions ClOO- and ArCl-. Irikura, Karl K. Int. J. Mass Spectrom. 2003, 228, 667-676.
  57. Uncertainty Associated with Virtual Measurements from Computational Quantum Chemistry Models. Irikura, Karl K.; Johnson, Russell D. III; Kacker, Raghu N.  Metrologia 2004, 41, 369-375.
  58. Mass Scaling for Vibrational Frequencies from ab Initio Calculations. Irikura, Karl K.  Chem. Phys. Lett. 2005, 403, 275-279.
  59. Uncertainties in Scaling Factors for ab Initio Vibrational Frequencies. Irikura, Karl K.; Johnson, Russell D., III; Kacker, Raghu N. J. Phys. Chem. A 2005, 109, 8430-8437. (reprint)
  60. Performance of Binary-Encounter Bethe (BEB) Theory for Electron-Impact Ionization Cross-Sections of Molecules Containing Heavy Elements (Z > 10). Scott, Gregory E.; Irikura, Karl K. Surf. Interf. Analysis, 2005, 37, 973-977.
  61. Electron-Impact Ionization Cross-Sections of Molecules Containing Heavy Elements (Z > 10). Scott, Gregory E.; Irikura, Karl K. J. Chem. Theory Comput., 2005, 1, 1153-1161. (reprint)
  62. Multi-determinant Trial Functions in the Determination of the Dissociation Energy of the Beryllium Dimer: Quantum Monte Carlo Study. Harkless, J. A. W.; Irikura, Karl K. Int. J. Quantum Chem., 2006, 106, 2373-2378.
  63. Is NO3 Formed during the Decomposition of Nitramine Explosives? Irikura, Karl K.; Johnson, R. D. III J. Phys. Chem. A, 2006, 110, 13974-13978. (reprint)
  64. Experimental Vibrational Zero-Point Energies: Diatomic Molecules. Irikura, Karl K. J. Phys. Chem. Ref. Data, 2007, 389-397. (reprint)
  65. Competition between Hydrogen Abstraction and Halogen Displacement in the Reaction of Br with CH3I, CH3Br, and CH3Cl. Irikura, Karl K.; Francisco, J. S. J. Phys. Chem. A, 2007, 111, 6852-6859. (online)
  66. Obtaining Molecular Thermochemistry from Calculations.* Irikura, Karl K. in Modeling of Chemical Reactions , Carr, R. W., Ed.; Comprehensive Chemical Kinetics vol. 42; Elsevier: Amsterdam, 2007, pp. 7-42.
  67. Sigma Stellation: A Design Strategy for Electron Boxes. Irikura, Karl K. J. Phys. Chem. A, 2008, 112, 983-988. (reprint)
    *Not peer-reviewed
Last updated 1/31/2008