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1

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Computational Methods for Calculating Accurate Enthalpies of Formation, Ionization Potentials, and Electron Affinities

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 1.82 MB

english, 1998

2

Experimental Vibrational Zero-Point Energies: Diatomic Molecules

Irikura, Karl K.

Journal:

Journal of Physical and Chemical Reference Data

Année:

2007

Langue:

english

Fichier:

PDF, 122 KB

english, 2007

3

Mass scaling for vibrational frequencies from ab initio calculations

Karl K. Irikura

Journal:

Chemical Physics Letters

Année:

2005

Langue:

english

Fichier:

PDF, 118 KB

english, 2005

4

Singlet-triplet gaps in substituted carbenes CXY (X, Y = H, fluoro, chloro, bromo, iodo, silyl)

Irikura, Karl K., Goddard, W. A., Beauchamp, J. L.

Journal:

Journal of the American Chemical Society

Année:

1992

Langue:

english

Fichier:

PDF, 499 KB

english, 1992

5

[Comprehensive Chemical Kinetics] Modeling of Chemical Reactions Volume 42 || chapter 2 Obtaining Molecular Thermochemistry from Calculations

Irikura, Karl K.

Année:

2007

Langue:

english

Fichier:

PDF, 300 KB

english, 2007

6

Systematic Errors in ab Initio Bond Dissociation Energies

Irikura, Karl K.

Journal:

Journal of Physical Chemistry A

Année:

1998

Langue:

english

Fichier:

PDF, 161 KB

english, 1998

7

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.

Journal:

The Journal of Chemical Physics

Année:

1997

Langue:

english

Fichier:

PDF, 513 KB

english, 1997

8

Dynamics of DNA Oligomers

Tidor, Bruce, Irikura, Karl K., Brooks, Bernard R., Karplus, Martin

Journal:

Journal of Biomolecular Structure and Dynamics

Année:

1983

Langue:

english

Fichier:

PDF, 1.02 MB

english, 1983

9

Erratum: “Thermochemistry of disulfur decafluoride, S2F10” [J. Chem. Phys. 103 , 10162 (1995)]

Irikura, Karl K.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 235 KB

english, 2001

10

Inexpensive vibrational anharmonicities from estimated derivatives: Diatomic molecules

Hassanzedeh, Parviz, Irikura, Karl K.

Journal:

Journal of Computational Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 247 KB

english, 1998

11

Excited electronic states of PF2

Russell D. Johnson III, Karl K. Irikura

Journal:

Chemical Physics Letters

Année:

1994

Langue:

english

Fichier:

PDF, 505 KB

english, 1994

12

Prospects for the involvement of transition metals in the chemistry of diffuse interstellar clouds: formation of FeH+ by radiative association

Karl K. Irikura, W.A. Goddard III, J.L. Beauchamp

Journal:

International Journal of Mass Spectrometry and Ion Processes

Année:

1990

Langue:

english

Fichier:

PDF, 626 KB

english, 1990

13

Foreword

John E. Bartmess, Karl K. Irikura

Journal:

International Journal of Mass Spectrometry

Année:

2007

Langue:

english

Fichier:

PDF, 69 KB

english, 2007

14

Infrared spectra of molecular ions derived from the hydrogen and methyl halides trapped in solid neon

Catherine L Lugez, Daniel Forney, Marilyn E Jacox, Karl K Irikura, Warren E Thompson

Journal:

Journal of Molecular Structure

Année:

1998

Langue:

english

Fichier:

PDF, 177 KB

english, 1998

15

Electron-impact total ionization cross sections of SFx(x = 1–5)

M.Asgar Ali, Karl K Irikura, Yong-Ki Kim

Journal:

International Journal of Mass Spectrometry

Année:

2000

Langue:

english

Fichier:

PDF, 136 KB

english, 2000

16

Electron-impact total ionization cross-sections of the chlorofluoromethanes

Karl K Irikura, M Asgar Ali, Yong-Ki Kim

Journal:

International Journal of Mass Spectrometry

Année:

2003

Langue:

english

Fichier:

PDF, 151 KB

english, 2003

17

Ab initio characterization of the weakly bound anions ClOO− and ArCl−

Karl K. Irikura

Journal:

International Journal of Mass Spectrometry

Année:

2003

Langue:

english

Fichier:

PDF, 117 KB

english, 2003

18

Acetylacetonate (acac) anion in the gas phase: predicted structures, vibrational spectra, and photodetachment energies

Karl K. Irikura

Journal:

International Journal of Mass Spectrometry

Année:

1999

Langue:

english

Fichier:

PDF, 111 KB

english, 1999

19

Performance of binary-encounter-Bethe (BEB) theory for electron-impact ionization cross sections of molecules containing heavy elements (Z > 10)

Gregory E. Scott, Karl K. Irikura

Journal:

Surface and Interface Analysis

Année:

2005

Langue:

english

Fichier:

PDF, 143 KB

english, 2005

20

N-Protonated Isomers as Gateways to Peptide Ion Fragmentation

Fredrik Haeffner, John K. Merle, Karl K. Irikura

Journal:

Journal of the American Society for Mass Spectrometry

Année:

2011

Langue:

english

Fichier:

PDF, 291 KB

english, 2011

21

Trypticy++Fragment Ion Distributions Are Guided by Coulombic Repulsion

Karl K. Irikura, John K. Merle, Yamil Simón-Manso

Journal:

Journal of the American Society for Mass Spectrometry

Année:

2012

Langue:

english

Fichier:

PDF, 255 KB

english, 2012

22

Two-photon Rydberg series in atomic boron

Irikura, Karl K., Johnson III, Russell D., Hudgens, Jeffrey W.

Journal:

Journal of the Optical Society of America B

Année:

1993

Langue:

english

Fichier:

PDF, 231 KB

english, 1993

23

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Ab Initio Calculations for Kinetic Modeling of Halocarbons

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 1.63 MB

english, 1998

24

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Periodic Trends in Bond Energies: A Density Functional Study

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 1.63 MB

english, 1998

25

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Appendix B

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 1.49 MB

english, 1998

26

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Appendix D

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 1.33 MB

english, 1998

27

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Computational Thermochemistry and Transition States

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 1.84 MB

english, 1998

28

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Practical Chemistry Modeling Applied to Process Design Studies

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 1.48 MB

english, 1998

29

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Calibration Study of Atomization Energies of Small Polyatomics

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 2.63 MB

english, 1998

30

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Current Status of Group Additivity

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 2.19 MB

english, 1998

31

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Thermochemistry from Semiempirical Molecular Orbital Theory

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 1.76 MB

english, 1998

32

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Electrostatic-Covalent Model Parameters for Molecular Modeling

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 1.27 MB

english, 1998

33

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Estimating Phase-Change Enthalpies and Entropies

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 2.89 MB

english, 1998

34

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Appendix C

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 1.99 MB

english, 1998

35

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Estimation of Enthalpies of Formation of Organic Compounds at Infinite Dilution in Water at 298.15 K

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 1.44 MB

english, 1998

36

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Use of Density Functional Methods To Compute Heats of Reactions

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 1003 KB

english, 1998

37

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Appendix A

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 1.86 MB

english, 1998

38

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Modeling Free Energies of Solvation and Transfer

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 1.43 MB

english, 1998

39

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Implementation and Application of Computational Thermochemistry to Industrial Process Design at the Dow Chemical Company

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 1.97 MB

english, 1998

40

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Complete Basis-Set Thermochemistry and Kinetics

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 2.42 MB

english, 1998

41

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Calculating Bond Strengths for Transition-Metal Complexes

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 1.41 MB

english, 1998

42

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Bond-Additivity Correction of Ab Initio Computations for Accurate Prediction of Thermochemistry

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 1.03 MB

english, 1998

43

[ACS Symposium Series] Computational Thermochemistry Volume 677 (Prediction and Estimation of Molecular Thermodynamics) || Estimation of the Enthalpies of Formation of Organic Componds in the Solid Phase

Irikura, Karl K., Frurip, David J.

Année:

1998

Langue:

english

Fichier:

PDF, 965 KB

english, 1998

44

Uncertainties in Scaling Factors for ab Initio Vibrational Frequencies

Irikura, Karl K., Johnson, Russell D., Kacker, Raghu N.

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 104 KB

english, 2005

45

Aminoxyl (Nitroxyl) Radicals in the Early Decomposition of the Nitramine RDX

Irikura, Karl K.

Journal:

Journal of Physical Chemistry A

Année:

2013

Langue:

english

Fichier:

PDF, 449 KB

english, 2013

46

Anharmonic Vibrational Frequency Calculations Are Not Worthwhile for Small Basis Sets

Jacobsen, Ruth L., Johnson, Russell D., Irikura, Karl K., Kacker, Raghu N.

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 517 KB

english, 2013

47

The reaction of BF[sub 3] with H[sub 2]O: Infrared spectrum of BF[sub 2]OH trapped in solid neon

Jacox, Marilyn E., Irikura, Karl K., Thompson, Warren E.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 456 KB

english, 2000

48

Sigma Stellation: A Design Strategy for Electron Boxes

Irikura, Karl K.

Journal:

Journal of Physical Chemistry A

Année:

2008

Langue:

english

Fichier:

PDF, 165 KB

english, 2008

49

Electron-Impact Ionization Cross Sections of Molecules Containing Heavy Elements ( Z > 10)

Scott, Gregory E., Irikura, Karl K.

Journal:

Journal of Chemical Theory and Computation

Année:

2005

Langue:

english

Fichier:

PDF, 104 KB

english, 2005

50

Correction to “Symmetry Numbers for Rigid, Flexible, and Fluxional Molecules: Theory and Applications”

Gilson, Michael K., Irikura, Karl K.

Journal:

Journal of Physical Chemistry B

Année:

2013

Langue:

english

Fichier:

PDF, 961 KB

english, 2013