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1

Striking similarities between elementary silicon and aluminum compounds: monobridged, dibridged, trans-bent, and vinylidene isomers of aluminum hydride (Al2H2)

Palagyi, Zoltan, Grev, Roger S, Schaefer, Henry F.

Journal:

Journal of the American Chemical Society

Year:

1993

Language:

english

File:

PDF, 951 KB

english, 1993

2

X̃ 1A1, ã 3B1, and Ã 1B1 electronic state of silylenes. Structures and vibrational frequencies of SiH2, and SiHF, and SiF2

Michael E. Colvin, Roger S. Grev, Henry F. Schaefer III, Jozef Bicerano

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 629 KB

english, 1983

3

The ground state of Si3, two near degenerate isomers

Roger S. Grev, H.F. Schaefer

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 967 KB

english, 1985

4

Dimethyldisilyne: a fleetingly observed species incorporating a triple bond?

Brenda S. Thies, Roger S. Grev, Henry F. Schaefer III

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 577 KB

english, 1987

5

Germanium-germanium multiple bonds: The singlet electronic ground state of Ge2H2

Roger S. Grev, Bradley J. Deleeuw, Henry F. Schaefer III

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 699 KB

english, 1990

6

Is a CC quadruple bond possible?

Paul von RaguéSchleyer, Przemyslaw Maslak, Jayaraman Chandrasekhar, Roger S. Grev

Journal:

Tetrahedron Letters

Year:

1993

Language:

english

File:

PDF, 292 KB

english, 1993

7

Analytic energy second derivatives for general MCSCF wave functions

Handy, Nicholas C., Hoffmann, Mark R., Fox, Douglas J., Gaw, Jeffrey F., Osamura, Yoshihiro, Yamaguchi, Yukio, Grev, Roger S., Fitzgerald, George, Schaefer, Henry F., Knowles, Peter J.

Journal:

The Journal of Chemical Physics

Year:

1984

Language:

english

File:

PDF, 859 KB

english, 1984

8

Concerning zero-point vibrational energy corrections to electronic energies

Grev, Roger S., Janssen, Curtis L., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 620 KB

english, 1991

9

Three-membered rings of carbon, silicon, and germanium. An analysis of thermodynamic stability to fragmentation

Horner, David A., Grev, Roger S., Schaefer, Henry F.

Journal:

Journal of the American Chemical Society

Year:

1992

Language:

english

File:

PDF, 839 KB

english, 1992

10

Cyclopolysilanes: structure, strain, and the form of the singly occupied molecular orbital in their radical anions

Grev, Roger S., Schaefer, Henry F.

Journal:

Journal of the American Chemical Society

Year:

1987

Language:

english

File:

PDF, 1.15 MB

english, 1987

11

Improved treatment of threshold contributions in variational transition-state theory

Garrett, Bruce C., Truhlar, Donald G., Grev, Roger S., Magnuson, Alan W.

Journal:

Journal of Physical Chemistry

Year:

1980

Language:

english

File:

PDF, 2.52 MB

english, 1980

12

A comparison and contrast of selected saturated and unsaturated hydrides of group 14 elements: C2H6, Si2H6, Ge2H6, and C2H2, Si2H2, Ge2H2

DeLeeuw, Bradley J., Grev, Roger S., Schaefer, Henry F.

Journal:

Journal of Chemical Education

Year:

1992

Language:

english

File:

PDF, 5.56 MB

english, 1992

13

The ultraviolet spectrum of dimethylsilylene

Grev, Roger S., Schaefer, Henry F.

Journal:

Journal of the American Chemical Society

Year:

1986

Language:

english

File:

PDF, 651 KB

english, 1986

14

Germasilene, (H2Ge:SiH2) and its isomers silylgermylene and germylsilylene: bond dissociation energies, .pi.-bond energies, and predictions of isomeric stability

Grev, Roger S., Schaefer, Henry F., Baines, Kim M.

Journal:

Journal of the American Chemical Society

Year:

1990

Language:

english

File:

PDF, 1.30 MB

english, 1990

15

Insertion reactions of monovalent silicon: a nonvanishing barrier for the silylidyne plus hydrogen reaction SiH + H2

Gordon, Mark S., Xie, Yaoming, Yamaguchi, Yukio, Grev, Roger S., Schaefer, Henry F.

Journal:

Journal of the American Chemical Society

Year:

1993

Language:

english

File:

PDF, 634 KB

english, 1993

16

Molecular orbital study of the vinylphosphinidene to phosphapropyne rearrangement

Berger, Daniel J., Gaspar, Peter P., Grev, Roger S., Mathey, Francois

Journal:

Organometallics

Year:

1994

Language:

english

File:

PDF, 638 KB

english, 1994

17

Laser Spectroscopic Detection of the Simplest Unsaturated Silylene and Germylene

Harper, Warren W., Ferrall, Eric A., Hilliard, Randall K., Stogner, Steven M., Grev, Roger S., Clouthier, Dennis J.

Journal:

Journal of the American Chemical Society

Year:

1997

Language:

english

File:

PDF, 103 KB

english, 1997

18

Hetero-substituted cyclopolysilanes. Unusual structures and a new model of bonding in 1,3-disubstituted four-membered rings

Grev, Roger S., Schaefer, Henry F.

Journal:

Journal of the American Chemical Society

Year:

1987

Language:

english

File:

PDF, 1.12 MB

english, 1987

19

Rearrangement barriers in doubly bonded germanium compounds

Grev, Roger S., Schaefer, Henry F.

Journal:

Organometallics

Year:

1992

Language:

english

File:

PDF, 485 KB

english, 1992

20

The syn rotational barrier in butane

Allinger, Norman L., Grev, Roger S., Yates, Brian F., Schaefer, Henry F.

Journal:

Journal of the American Chemical Society

Year:

1990

Language:

english

File:

PDF, 765 KB

english, 1990

21

Why metalloid-substituted unsaturated compounds are colored

Grev, Roger S., Schaefer, Henry F.

Journal:

Journal of the American Chemical Society

Year:

1989

Language:

english

File:

PDF, 339 KB

english, 1989

22

Reassignment of the structure of silicon dicarbonyl based on theoretically predicted IR spectra

Grev, Roger S., Schaefer, Henry F.

Journal:

Journal of the American Chemical Society

Year:

1989

Language:

english

File:

PDF, 671 KB

english, 1989

23

Computational View of the Mechanism of Vinylphosphirane Pyrolysis and a New Route to Phosphaalkynes

Berger, Daniel J., Gaspar, Peter P., LeFloch, Pascal, Mathey, Francois, Grev, Roger S.

Journal:

Organometallics

Year:

1996

Language:

english

File:

PDF, 342 KB

english, 1996

24

Mechanistic, structural, and vibrational aspects of the dimerization of silaethylene

Seidl, Edward T., Grev, Roger S., Schaefer, Henry F.

Journal:

Journal of the American Chemical Society

Year:

1992

Language:

english

File:

PDF, 1.77 MB

english, 1992

25

A Predicted Spectrum of HCS, an Intermediate in the Production of the Sulfur Compounds Observed in the Collision of Comet Shoemaker-Levy 9 with Jupiter

Clouthier, Dennis J., Grev, Roger S.

Journal:

Journal of the American Chemical Society

Year:

1998

Language:

english

File:

PDF, 39 KB

english, 1998

26

In search of triplet silylenes

Grev, Roger S., Schaefer, Henry F., Gaspar, Peter P.

Journal:

Journal of the American Chemical Society

Year:

1991

Language:

english

File:

PDF, 821 KB

english, 1991

27

Relative energies of silaethylene and methylsilylene

Grev, Roger S., Scuseria, Gustavo E., Scheiner, Andrew C., Schaefer, Henry F., Gordon, Mark S.

Journal:

Journal of the American Chemical Society

Year:

1988

Language:

english

File:

PDF, 422 KB

english, 1988

28

Transition state and barrier height for the silanediyl insertion reaction SiH2+ H2? SiH4

Grev, Roger S., Schaefer, Henry F.

Journal:

Journal of the Chemical Society Chemical Communications

Year:

1983

Language:

english

File:

PDF, 190 KB

english, 1983

29

Concerning the interaction of atomic silver with a silicon monoxide ligand

Quelch, Geoffrey E., Grev, Roger S., Schaefer, Henry F.

Journal:

Journal of the Chemical Society Chemical Communications

Year:

1989

Language:

english

File:

PDF, 282 KB

english, 1989

30

Natural orbitals from single and double excitation configuration interaction wave functions: their use in second-order configuration interaction and wave functions incorporating limited triple and quadruple excitations

Grev, Roger S., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 874 KB

english, 1992

31

The valence isoelectronic molecules CCO, CNN, SiCO, and SiNN in their triplet ground states: Theoretical predictions of structures and infrared spectra

DeKock, Roger L., Grev, Roger S., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

1988

Language:

english

File:

PDF, 1.17 MB

english, 1988

32

An energetically low-lying silacyclopropyne isomer of SiC2

Grev, Roger S., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

1984

Language:

english

File:

PDF, 517 KB

english, 1984

33

Pyrolysis jet spectroscopy and ab initio studies of the S1 and T1 states of germanium difluoride

Karolczak, J., Grev, Roger S., Clouthier, Dennis J.

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 841 KB

english, 1994

34

Germyne, H–C[Triple Bond]Ge–H, and the excited states of 1-germavinylidene, H[sub 2]C[Double Bond]Ge

Stogner, Steven M., Grev, Roger S.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 367 KB

english, 1998

35

The remarkable monobridged structure of Si2H2

Grev, Roger S., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 963 KB

english, 1992

36

The silicon–carbon symmetric stretching fundamental ν1 of Si2C: Nonintuitive theoretical behavior

Bolton, Evan E., DeLeeuw, Bradley J., Fowler, Joseph E., Grev, Roger S., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 700 KB

english, 1992

37

Geometrical structure and vibrational frequencies of several electronic states of Si2C

Grev, Roger S., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

1985

Language:

english

File:

PDF, 659 KB

english, 1985

38

Variational transition state theory, vibrationally adiabatic transmission coefficients, and the unified statistical model tested against accurate quantal rate constants for collinear F+H2, H+F2, and isotopic analogs

Garrett, Bruce C., Truhlar, Donald G., Grev, Roger S., Magnuson, Alan W., Connor, J. N. L.

Journal:

The Journal of Chemical Physics

Year:

1980

Language:

english

File:

PDF, 906 KB

english, 1980

39

The excited electronic states of H2CSi

Hilliard, Randall K., Grev, Roger S.

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 328 KB

english, 1997

40

The structure, spectroscopy, and excited state predissociation dynamics of GeH2

Karolczak, J., Harper, Warren W., Grev, Roger S., Clouthier, Dennis J.

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 505 KB

english, 1995

41

6-311G is not of valence triple-zeta quality

Grev, Roger S., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

1989

Language:

english

File:

PDF, 388 KB

english, 1989

42

Relativistic effects in silicon chemistry: Are the experimental heats of formation of the silicon atom and SiH[sub 4] compatible?

Collins, Charlene L., Grev, Roger S.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 295 KB

english, 1998

43

What is the lowest energy structure of the NS2 molecule?

Yamaguchi, Yukio, Xie, Yaoming, Grev, Roger S., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 592 KB

english, 1990

44

Geometrical structures and vibrational frequencies of the energetically low-lying isomers of SiC3

Alberts, Ian L., Grev, Roger S., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 847 KB

english, 1990

45

Thermochemistry of CHn, SiHn (n=0–4), and the cations SiH+, SiH2+, and SiH3+: A converged quantum mechanical approach

Grev, Roger S., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 1.85 MB

english, 1992

46

The electronic spectra of SNS. Low-lying doublet states

Yamaguchi, Yukio, Xie, Yaoming, Alberts, Ian L., Grev, Roger S., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 985 KB

english, 1990

47

Comparison of variational transition state theory and the unified statistical model with vibrationally adiabatic transmission coefficients to accurate collinear rate constants for T+HD→TH+D

Garrett, Bruce C., Truhlar, Donald G., Grev, Roger S., Walker, Robert B.

Journal:

The Journal of Chemical Physics

Year:

1980

Language:

english

File:

PDF, 723 KB

english, 1980

48

C3+ is bent

Grev, Roger S., Alberts, Ian L., Schaefer, Henry F.

Journal:

Journal of Physical Chemistry

Year:

1990

Language:

english

File:

PDF, 406 KB

english, 1990

49

[Advances in Organometallic Chemistry] Volume 33 || Structure and Bonding in the Parent Hydrides and Multiply Bonded Silicon and Germanium Compounds: From Mhn to R2M = M′R2 and RM ≡ M′R

Year:

1991

Language:

english

File:

PDF, 2.27 MB

english, 1991

50

Accurate calculations of the rate constants and kinetic isotope effects for tritium-substituted analogs of the atomic hydrogen + molecular hydrogen reaction

Truhlar, Donald G., Grev, Roger S., Garrett, Bruce C.

Journal:

Journal of Physical Chemistry

Year:

1983

Language:

english

File:

PDF, 656 KB

english, 1983