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1

Ground states of molecules. 36. The cyclobutadiene problem and MINDO/3 calculations of molecular vibration frequencies

Dewar, Michael J. S., Komornicki, Andrew

Journal:

Journal of the American Chemical Society

Year:

1977

Language:

english

File:

PDF, 740 KB

english, 1977

2

Ground states of molecules. 34. MINDO/3 calculations for nonclassical ions

Dewar, Michael J. S., Haddon, Robert C., Komornicki, Andrew, Rzepa, Henry

Journal:

Journal of the American Chemical Society

Year:

1977

Language:

english

File:

PDF, 1.04 MB

english, 1977

3

Molecular gradients and hessians implemented in density functional theory

Komornicki, Andrew, Fitzgerald, George

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 2.10 MB

english, 1993

4

An ab initio investigation of the structure, vibrational frequencies, and intensities of HO2 and HOCl

Komornicki, Andrew, Jaffe, Richard L.

Journal:

The Journal of Chemical Physics

Year:

1979

Language:

english

File:

PDF, 738 KB

english, 1979

5

Efficient determination and characterization of transition states using ab-initio methods

Andrew Komornicki, Kazuhiro Ishida, Keiji Morokuma, Robert Ditchfield, Morgan Conrad

Journal:

Chemical Physics Letters

Year:

1977

Language:

english

File:

PDF, 749 KB

english, 1977

6

Analytical second derivatives for effective core potentials

Jürgen Breidung, Walter Thiel, Andrew Komornicki

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 477 KB

english, 1988

7

A parallel vectorized implementation of triple excitations in CCSD(T): application to the binding energies of the AlH3, AlH2F, AlHF2 and AlF3 dimers

Alistair P. Rendell, Timothy J. Lee, Andrew Komornicki

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 812 KB

english, 1991

8

Use of approximate integrals in ab initio theory. An application in MP2 energy calculations

Martin Feyereisen, George Fitzgerald, Andrew Komornicki

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 400 KB

english, 1993

9

Ab initio calculations of phenylene ring motions in polyphenylene oxide

Bernard C. Laskowski, Richard L. Jaffe, Andrew Komornicki

Journal:

International Journal of Quantum Chemistry

Year:

1986

Language:

english

File:

PDF, 764 KB

english, 1986

10

Evaluation of the contribution from triply excited intermediates to the fourth-order perturbation theory energy on Intel distributed memory supercomputers

Alistair P. Rendell, Timothy J. Lee, Andrew Komornicki, Stephen Wilson

Journal:

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

Year:

1993

Language:

english

File:

PDF, 1.12 MB

english, 1993

11

The calculation of the dipole moments of NiH, TiO, and FeO

Charles W. Bauschlicher, Stephen R. Langhoff, Andrew Komornicki

Journal:

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

Year:

1990

Language:

english

File:

PDF, 1022 KB

english, 1990

12

Ab initio structure, force constants, and vibrational frequencies of methylsilane and silane

Komornicki, Andrew

Journal:

Journal of the American Chemical Society

Year:

1984

Language:

english

File:

PDF, 672 KB

english, 1984

13

Structure of transition states in organic reactions. General theory and an application to the cyclobutene-butadiene isomerization using a semiempirical molecular orbital method

McIver, James W., Komornicki, Andrew

Journal:

Journal of the American Chemical Society

Year:

1972

Language:

english

File:

PDF, 1.75 MB

english, 1972

14

Structure of transition states in organic reactions. II. MINDO [modified intermediate neglect of differential overlap]/2 study of the cyclohexane inversion

Komornicki, Andrew., McIver, James W.

Journal:

Journal of the American Chemical Society

Year:

1973

Language:

english

File:

PDF, 768 KB

english, 1973

15

Structure of transition states. 4. MINDO/2 study of rearrangements in the C6H10 system

Komornicki, Andrew, McIver, James W.

Journal:

Journal of the American Chemical Society

Year:

1976

Language:

english

File:

PDF, 1.10 MB

english, 1976

16

Structure of transition states. III. MINDO/2 study of the cyclization of 1,3,5-hexatriene to 1,3-cyclohexadiene

Komornicki, Andrew, McIver, James W.

Journal:

Journal of the American Chemical Society

Year:

1974

Language:

english

File:

PDF, 388 KB

english, 1974

17

A general formulation for the efficient evaluation of n-electron integrals over products of Gaussian charge distributions with Gaussian geminal functions

Komornicki, Andrew, King, Harry F.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 762 KB

english, 2011

18

The intrinsic reaction coordinate. An ab initio calculation for HNC→HCN and H−+CH4→CH4+H−

Ishida, Kazuhiro, Morokuma, Keiji, Komornicki, Andrew

Journal:

The Journal of Chemical Physics

Year:

1977

Language:

english

File:

PDF, 589 KB

english, 1977

19

On the dissociation energy of Mg2

Partridge, Harry, Bauschlicher, Charles W., Pettersson, Lars G. M., McLean, A. D., Liu, Bowen, Yoshimine, M., Komornicki, Andrew

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 823 KB

english, 1990

20

Accurate proton affinities: Ab initio proton binding energies for N2, CO, CO2, and CH4

Komornicki, Andrew, Dixon, David A.

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 1.01 MB

english, 1992

21

Ab initio conformational analysis of cyclohexane

Dixon, David A., Komornicki, Andrew.

Journal:

Journal of Physical Chemistry

Year:

1990

Language:

english

File:

PDF, 1.09 MB

english, 1990

22

Transition structures for the Claisen rearrangement

Vance, Robert L., Rondan, Nelson G., Houk, K. N., Jensen, Frank., Borden, Weston Thatcher., Komornicki, Andrew., Wimmer, Erich.

Journal:

Journal of the American Chemical Society

Year:

1988

Language:

english

File:

PDF, 261 KB

english, 1988

23

Semiclassical Study of the Quenching of Excited-State Fluorine Atom by Hydrogen Molecule: Comparison between Reactive and Nonreactive Processes

Yuan, Jian-Min, George, Thomas F., Skuse, Brian M., Jaffe, Richard L., Komornicki, Andrew, Morokuma, Keiji

Journal:

Israel Journal of Chemistry

Year:

1980

Language:

english

File:

PDF, 232 KB

english, 1980

24

Ab initio calculation of harmonic force fields and vibrational spectra of the fluoroarsines AsHnF3-n (n = 0-3) and the fluoroarsoranes AsHnF5-n (n = 0-5)

Breidung, Juergen., Thiel, Walter., Komornicki, Andrew.

Journal:

Inorganic Chemistry

Year:

1991

Language:

english

File:

PDF, 913 KB

english, 1991

25

Ab initio CI treatment of the termolecular reaction of 3H2: hexagonal H6

Taylor, Peter R., Komornicki, Andrew, Dixon, David A.

Journal:

Journal of the American Chemical Society

Year:

1989

Language:

english

File:

PDF, 580 KB

english, 1989

26

Ab initio prediction of structures, force constants and vibrational frequencies. Saturated three-membered rings cyclopropane, ethylene oxide, and ethyleneimine

Komornicki, Andrew, Pauzat, Francoise, Ellinger, Yves

Journal:

Journal of Physical Chemistry

Year:

1983

Language:

english

File:

PDF, 1.43 MB

english, 1983

27

Structure and Relative Spin-State Energetics of [Fe(H 2 O) 6 ] 3+ : A Comparison of UHF, Møller−Plesset, Nonlocal DFT, and Semiempircal INDO/S Calculations

Harris, Dan, Loew, Gilda H., Komornicki, Andrew

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 245 KB

english, 1997

28

An efficient ab initio method for computing infrared and Raman intensities: Application to ethylene

Komornicki, Andrew, McIver, James W.

Journal:

The Journal of Chemical Physics

Year:

1979

Language:

english

File:

PDF, 489 KB

english, 1979

29

Nitrogen-nitrogen bond in dinitrogen tetroxide

Bauschlicher, Charles W., Komornicki, Andrew, Roos, Bjorn

Journal:

Journal of the American Chemical Society

Year:

1983

Language:

english

File:

PDF, 554 KB

english, 1983

30

A theoretical study of propadienone and its isomers propynal and cyclopropenone

Komornicki, Andrew, Dykstra, Clifford E., Vincent, Mark A., Radom, Leo

Journal:

Journal of the American Chemical Society

Year:

1981

Language:

english

File:

PDF, 636 KB

english, 1981

31

Reaction of acetylene with fulminic acid. The prototype 1,3-dipolar cycloaddition

Komornicki, Andrew, Goddard, John D., Schaefer, Henry F.

Journal:

Journal of the American Chemical Society

Year:

1980

Language:

english

File:

PDF, 870 KB

english, 1980

32

A theoretical study of Na(H2O)+n (n=1–4)

Bauschlicher, Charles W., Langhoff, Stephen R., Partridge, Harry, Rice, Julia E., Komornicki, Andrew

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 708 KB

english, 1991

33

Analytic computation of energy derivatives. Relationships among partial derivatives of a variationally determined function

King, Harry F., Komornicki, Andrew

Journal:

The Journal of Chemical Physics

Year:

1986

Language:

english

File:

PDF, 671 KB

english, 1986

34

Theoretical study of the radiative lifetime of the A 1∏u state of C2

Langhoff, Stephen R., Bauschlicher, Charles W., Rendell, Alistair P., Komornicki, Andrew

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 696 KB

english, 1990

35

The vibrational frequencies of TiFnCl4−n, n=0,4

Bauschlicher, Charles W., Taylor, Peter R., Komornicki, Andrew

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 477 KB

english, 1990

36

Semiclassical dynamics on multiple electronic surfaces: Three-dimensional treatment of reactive F+H2

Komornicki, Andrew, Morokuma, Keiji, George, Thomas F.

Journal:

The Journal of Chemical Physics

Year:

1977

Language:

english

File:

PDF, 945 KB

english, 1977

37

Structure, vibrational spectrum, and energetics of the CH+5 ion. A theoretical investigation

Komornicki, Andrew, Dixon, David A.

Journal:

The Journal of Chemical Physics

Year:

1987

Language:

english

File:

PDF, 1.09 MB

english, 1987

38

Theoretical study of the NO β system

Langhoff, Stephen R., Partridge, Harry, Bauschlicher, Charles W., Komornicki, Andrew

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 708 KB

english, 1991

39

Conformational properties, torsional potential, and vibrational force field for methacryloyl fluoride: An ab initio investigation

Laskowski, Bernard C., Jaffe, R. L., Komornicki, Andrew

Journal:

The Journal of Chemical Physics

Year:

1985

Language:

english

File:

PDF, 1005 KB

english, 1985

40

Energetics of the protonation of CO: Implications for the observation of HOC+ in dense interstellar clouds

Dixon, David A., Komornicki, Andrew, Kraemer, W. P.

Journal:

The Journal of Chemical Physics

Year:

1984

Language:

english

File:

PDF, 957 KB

english, 1984

41

Ab initio prediction of the barrier height for abstraction of H from CH4 by OH

Dobbs, Kerwin D., Dixon, David A., Komornicki, Andrew

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 740 KB

english, 1993

42

Theoretical study of the radiative lifetime of the A 1∏u state of C2

Langhoff, Stephen R., Bauschlicher, Charles W., Rendell, Alistair P., Komornicki, Andrew

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 678 KB

english, 1990

43

How much do multiple electronic surfaces influence chemical reactivity? F+H2: A case study

Komornicki, Andrew

Journal:

The Journal of Chemical Physics

Year:

1976

Language:

english

File:

PDF, 477 KB

english, 1976

44

Decoupling scheme for a semiclassical treatment of electronic transitions in atom–diatom collisions: Real-valued trajectories and local analytic continuation

Komornicki, Andrew

Journal:

The Journal of Chemical Physics

Year:

1976

Language:

english

File:

PDF, 784 KB

english, 1976

45

Concerted hydrogen atom exchange between three HF molecules

Komornicki, Andrew, Dixon, David A., Taylor, Peter R.

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 762 KB

english, 1992

46

Publisher's Note: “A general formulation for the efficient evaluation of n-electron integrals over products of Gaussian charge distributions with Gaussian geminal functions” [J. Chem. Phys. 134, 244115 (2011)]

Komornicki, Andrew, King, Harry F.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 30 KB

english, 2011

47

Lithium and sodium cation affinities of hydrogen, nitrogen, and carbon monoxide

Dixon, David A., Gole, James L., Komornicki, Andrew

Journal:

Journal of Physical Chemistry

Year:

1988

Language:

english

File:

PDF, 633 KB

english, 1988

48

Ab initio calculation of harmonic force fields and vibrational spectra for the phosphine oxides and sulfides R3PY (R = H, F, CH3; Y = O, S)

Schneider, Winfried, Thiel, Walter, Komornicki, Andrew

Journal:

Journal of Physical Chemistry

Year:

1988

Language:

english

File:

PDF, 1.17 MB

english, 1988

49

Ab initio calculation of harmonic force fields and vibrational spectra for the fluorophosphoranes PHnF5-n (n = 0-5)

Breidung, Juergen, Thiel, Walter, Komornicki, Andrew

Journal:

Journal of Physical Chemistry

Year:

1988

Language:

english

File:

PDF, 1.14 MB

english, 1988

50

Ab initio calculation of harmonic force fields and vibrational spectra for the arsine oxides and sulfides R3AsY (R = H, F; Y = O, S) and related compounds

Schneider, Winfried., Thiel, Walter., Komornicki, Andrew.

Journal:

Journal of Physical Chemistry

Year:

1990

Language:

english

File:

PDF, 620 KB

english, 1990

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