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1

C60H4: Kinetik und Thermodynamik der mehrfachen Addition an C60

Dr. Craig C. Henderson, Dr. Celeste Mcmichael Rohlfing, Dr. Roger A. Assink, Dr. Paul A. Cahill

Journal:

Angewandte Chemie

Year:

1994

Language:

german

File:

PDF, 376 KB

german, 1994

2

C60H4: Kinetics and Thermodynamics of Multiple Addition to C60

Dr. Craig C. Henderson, Dr. Celeste McMichael Rohlfing, Dr. Roger A. Assink, Dr. Paul A. Cahill

Journal:

Angewandte Chemie International Edition

Year:

1994

Language:

english

File:

PDF, 358 KB

english, 1994

3

Importance of enolate anions in the high-pressure kinetics of nitroalkanes and nitroaromatics

Ray Engelke, William L. Earl, Celeste McMichael Rohlfing

Journal:

International Journal of Chemical Kinetics

Year:

1986

Language:

english

File:

PDF, 560 KB

english, 1986

4

Proton chemical shift tensors in neutral and ionic OH⋯O hydrogen bonds

Celeste McMichael Rohlfing, Leland C. Allen, Robert Ditchfield

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 273 KB

english, 1982

5

On correlation treatments of the nickel atom

Celeste McMichael Rohlfing, Richard L. Martin

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 385 KB

english, 1985

6

The effects of basis set and electron correlation on the structure and stability of Be4 and Be13

Celeste Mcmichael Rohlfing, J.Stephen Binkley

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 475 KB

english, 1987

7

The use of ab initio electronic structure energies in the semi-classical calculation of vibrational spectra

M.L. Koszykowski, Celeste McMichael Rohlfing, D.W. Noid

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 386 KB

english, 1987

8

Theoretical determination of the dipole moment of carbon monophosphide, CP(X 2Σ+)

Celeste McMichael Rohlfing, Jan Almlöf

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 417 KB

english, 1988

9

Fragmentation of small silicon clusters

Krishnan Raghavachari, Celeste McMichael Rohlfing

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 595 KB

english, 1988

10

A theoretical study of small silicon clusters using an effective core potential

Celeste McMichael Rohlfing, Krishnan Raghavachari

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 505 KB

english, 1990

11

Ab initio studies of substituted diamond-like carbon clusters

Jianjun Liu, Martin W. Feyereisen, Jan Almlöf, Celeste McMichael Rohlfing, Svein Sæbø

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 384 KB

english, 1991

12

Ground state of C70O: oxygen bridging at the equatorial belt

Krishnan Raghavachari, Celeste McMichael Rohlfing

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 344 KB

english, 1992

13

Theoretical studies of selected C60H2 and C70H2 isomers

Craig C. Henderson, Celeste McMichael Rohlfing, Paul A. Cahill

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 467 KB

english, 1993

14

Isomers of C78. Competition between electronic and steric factors

Krishnan Raghavachari, Celeste McMichael Rohlfing

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 480 KB

english, 1993

15

A theoretical study of HClO3 isomers

Celeste M. Rohlfing

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 394 KB

english, 1995

16

Theoretical studies of derivatized buckyballs and buckytubes

Paul A. Cahill, Celeste M. Rohlfing

Journal:

Year:

1996

Language:

english

File:

PDF, 457 KB

english, 1996

17

Molecular orbital studies on cyclic sulfur clusters: S6S12

Krishnan Raghavachari, Celeste McMichael Rohlfing, John Stephen Binkley

Journal:

International Journal of Mass Spectrometry and Ion Processes

Year:

1990

Language:

english

File:

PDF, 961 KB

english, 1990

18

Comment on coupled cluster and MBPT study of nickel states

Celeste M. Rohlfing

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 120 KB

english, 1986

19

The structure of cis-butadiene

Julia E. Rice, Bowen Liu, Timothy J. Lee, Celeste McMichael Rohlfing

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 707 KB

english, 1989

20

An ab initio study of geometries, polarizabilities, and rotation barriers of polyphenylsilane oligomers

J.V. Ortiz, Celeste McMichael Rohlfing

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 144 KB

english, 1997

21

In situ analysis of ash deposits from black liquor combustion

Peter Bernath, Scott A. Sinquefield, Larry L. Baxter, Gian Sclippa, Celeste M. Rohlfing, Michael Barfield

Journal:

Vibrational Spectroscopy

Year:

1998

Language:

english

File:

PDF, 267 KB

english, 1998

22

An ab initio analysis of the electronic structure and harmonic frequencies of nickel porphyrin

Mari Carmen Piqueras, Celeste McMichael Rohlfing

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1997

Language:

english

File:

PDF, 386 KB

english, 1997

23

Structures of Si10. Are there conventionally bonded low-energy isomers?

Krishnan Raghavachari, Celeste McMichael Rohlfing

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 453 KB

english, 1992

24

Proton and carbon-13 chemical shifts: Comparison between theory and experiment

Celeste McMichael Rohlfing, Leland C. Allen, Robert Ditchfield

Journal:

Chemical Physics

Year:

1984

Language:

english

File:

PDF, 588 KB

english, 1984

25

Structures and stabilities of sulfur clusters

Raghavachari, Krishnan, Rohlfing, Celeste McMichael, Binkley, John Stephen

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 1.01 MB

english, 1990

26

Hartree-Fock symmetry-breaking in magnesium and nickel porphyrins

Mari Carmen Piqueras, Celeste McMichael Rohlfing

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 364 KB

english, 1996

27

An effective core potential investigation of Ni, Pd, and Pt and their monohydrides

Rohlfing, Celeste McMichael, Hay, P. Jeffrey, Martin, Richard L.

Journal:

The Journal of Chemical Physics

Year:

1986

Language:

english

File:

PDF, 1010 KB

english, 1986

28

Bonding and stabilities of small silicon clusters: A theoretical study of Si7–Si10

Raghavachari, Krishnan, Rohlfing, Celeste McMichael

Journal:

The Journal of Chemical Physics

Year:

1988

Language:

english

File:

PDF, 1.38 MB

english, 1988

29

Theoretical characterization of the minimum energy path for the reaction H+O2→HO2∗→HO+O

Walch, Stephen P., Rohlfing, Celeste McMichael, Melius, Carl F., Bauschlicher, Charles W.

Journal:

The Journal of Chemical Physics

Year:

1988

Language:

english

File:

PDF, 959 KB

english, 1988

30

Theoretical characterization of the potential energy surface for H+O2→HO∗2→HO+O. II. The potential for H atom exchange in HO2

Walch, Stephen P., Rohlfing, Celeste McMichael

Journal:

The Journal of Chemical Physics

Year:

1989

Language:

english

File:

PDF, 506 KB

english, 1989

31

A study of the structure and bonding of small aluminum oxide clusters by photoelectron spectroscopy: Al[sub x]O[sub y][sup −] (x=1–2, y=1–5)

Desai, Sunil R., Wu, Hongbin, Rohlfing, Celeste M., Wang, Lai-Sheng

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 472 KB

english, 1997

32

Imperfect fullerene structures: isomers of C60

Raghavachari, Krishnan, Rohlfing, Celeste McMichael

Journal:

Journal of Physical Chemistry

Year:

1992

Language:

english

File:

PDF, 496 KB

english, 1992

33

Conformationally induced localization in the electronic structure of polysilanes

Ortiz, J. V., Rohlfing, Celeste McMichael

Journal:

Year:

1993

Language:

english

File:

PDF, 770 KB

english, 1993

34

An ab initio study of complexes between ethylene and ozone

McKee, Michael L., Rohlfing, Celeste McMichael

Journal:

Journal of the American Chemical Society

Year:

1989

Language:

english

File:

PDF, 470 KB

english, 1989

35

The structure and bonding of F2O2

Rohlfing, Celeste McMichael, Hay, P. Jeffrey

Journal:

The Journal of Chemical Physics

Year:

1987

Language:

english

File:

PDF, 627 KB

english, 1987

36

The structure of (H3O2)−

Rohlfing, Celeste McMichael

Journal:

The Journal of Chemical Physics

Year:

1983

Language:

english

File:

PDF, 654 KB

english, 1983

37

A quantum chemical study of the isomers of bis(methano)fullerene, C 60 (CH 2 ) 2

ROHLFING, CELESTE M., CAHILL, PAUL A.

Journal:

Molecular Physics

Year:

1997

Language:

english

File:

PDF, 169 KB

english, 1997

38

Microscopic evidence that the nitromethane aci ion is a rate controlling species in the detonation of liquid nitromethane

Engelke, Ray, Earl, William L., Rohlfing, Celeste McMichael

Journal:

The Journal of Chemical Physics

Year:

1986

Language:

english

File:

PDF, 689 KB

english, 1986

39

Theoretical characterization of the minimum energy path for hydrogen atom addition to N2: Implications for the unimolecular lifetime of HN2

Walch, Stephen P., Duchovic, Ronald J., Rohlfing, Celeste McMichael

Journal:

The Journal of Chemical Physics

Year:

1989

Language:

english

File:

PDF, 1.13 MB

english, 1989

40

Multiphoton spectroscopy of Rydberg states of tetrachloroethylene

Williams, Bradley A., Cool, Terrill A., Rohlfing, Celeste M.

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 1.16 MB

english, 1990

41

Fast beam photodissociation spectroscopy and dynamics of the vinoxy radical

Osborn, David L., Choi, Hyeon, Mordaunt, David H., Bise, Ryan T., Neumark, Daniel M., Rohlfing, Celeste McMichael

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 572 KB

english, 1997

42

Proton chemical shift tensors in hydrogen-bonded dimers of RCOOH and ROH

Rohlfing, Celeste McMichael, Allen, Leland C., Ditchfield, Robert

Journal:

The Journal of Chemical Physics

Year:

1983

Language:

english

File:

PDF, 972 KB

english, 1983

43

An effective core potential study of the mono- and tetracarbonyls of Ni, Pd, and Pt

Rohlfing, Celeste McMichael, Hay, P. Jeffrey

Journal:

The Journal of Chemical Physics

Year:

1985

Language:

english

File:

PDF, 1.06 MB

english, 1985

44

Experimental and theoretical characterization of the S1–S0 transition of benzo[a]pyrene

Gittins, Christopher M., Rohlfing, Eric A., Rohlfing, Celeste M.

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 474 KB

english, 1996

45

SiC2: A molecular pinwheel

Ross, Stephen C., Butenhoff, Thomas J., Rohlfing, Eric A., Rohlfing, Celeste McMichael

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.72 MB

english, 1994

46

Transition state structures and energetics using Gaussian-2 theory

Durant, Joseph L., Rohlfing, Celeste McMichael

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 716 KB

english, 1993

47

Theoretical characterization of the lowest three potential surfaces of HNO. I. The potential for H atom addition to NO

Walch, Stephen P., Rohlfing, Celeste McMichael

Journal:

The Journal of Chemical Physics

Year:

1989

Language:

english

File:

PDF, 922 KB

english, 1989

48

Electronic structures of the negative ions Si−2 –Si−10: Electron affinities of small silicon clusters

Raghavachari, Krishnan, McMichael Rohlfing, Celeste

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 933 KB

english, 1991

49

An extensive ab initio study of the structures, vibrational spectra, quadratic force fields, and relative energetics of three isomers of Cl2O2

Lee, Timothy J., Rohlfing, Celeste McMichael, Rice, Julia E.

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 1.37 MB

english, 1992

50

Photodissociation spectroscopy and dynamics of the HCCO free radical

Osborn, David L., Mordaunt, David H., Choi, Hyeon, Bise, Ryan T., Neumark, Daniel M., McMichael Rohlfing, Celeste

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 507 KB

english, 1997

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