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1

Accurate ab initio calculations for the ground states of N2, O2 and F2

Stephen R. Langhoff, Charles W. Bauschlicher Jr., Peter R. Taylor

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 548 KB

english, 1987

2

A comparison of the accuracy of different functionals

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 325 KB

english, 1995

3

On the similarity of the bonding in NiS and NiO

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics

Year:

1985

Language:

english

File:

PDF, 648 KB

english, 1985

4

Theoretical studies of valence-shell photoexcitation and ionization cross sections in nitric oxide

M.R. Hermann, C.W. Bauschlicher Jr., W.M. Huo, S.R. Langhoff, P.W. Langhoff

Journal:

Chemical Physics

Year:

1986

Language:

english

File:

PDF, 2.15 MB

english, 1986

5

The infrared spectrum of matrix isolated aminoacetonitrile, a precursor to the amino acid glycine

Max P Bernstein, Charles W Bauschlicher Jr., Scott A Sandford

Journal:

Advances in Space Research

Year:

2004

Language:

english

File:

PDF, 167 KB

english, 2004

6

Conductivity at low temperatures, are the rings eclipsed or perpendicular?

Charles W. Bauschlicher Jr., Alessandra Ricca

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 131 KB

english, 2003

7

A challenge for density functional theory: the XONO and XNO2 (X=F, Cl, and Br) molecules

Timothy J. Lee, Charles W. Bauschlicher Jr., Dylan Jayatilaka

Journal:

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

Year:

1997

Language:

english

File:

PDF, 312 KB

english, 1997

8

The effect of an electric field on the vibrational frequency of CN

Charles W. Bauschlicher Jr.

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 122 KB

english, 1997

9

QCISD(T) and B3LYP can correctly describe the EA of B, Al, and Ga

Charles W. Bauschlicher Jr.

Journal:

International Journal of Quantum Chemistry

Year:

1998

Language:

english

File:

PDF, 101 KB

english, 1998

10

ChemInform Abstract: Boron Heat of Formation Revisited: Relativistic Effects on the BF3 Atomization Energy.

Charles W. Bauschlicher Jr., Jan M. L. Martin, Peter R. Taylor

Journal:

Year:

1999

File:

PDF, 34 KB

1999

11

ChemInform Abstract: A Study of the Products of the Reaction of Phosphorus and Dioxygen.

Charles W. Bauschlicher Jr., Mingfei Zhou, Lester Andrews

Journal:

Year:

2000

File:

PDF, 31 KB

2000

12

ChemInform Abstract: TaFn and TaCln Atomization Energies for n = 1—5

Charles W. Bauschlicher Jr.

Journal:

Year:

2000

File:

PDF, 26 KB

2000

13

ChemInform Abstract: Spectroscopic and Theoretical Investigations of Vibrational Frequencies in Binary Unsaturated Transition-Metal Carbonyl Cations, Neutrals, and Anions

Mingfei Zhou, Lester Andrews, Charles W. Bauschlicher Jr.

Journal:

Year:

2001

File:

PDF, 26 KB

2001

14

On the calculation of transition moments between states described in different orbital basis

Charles W. Bauschlicher Jr.

Journal:

Journal of Computational Chemistry

Year:

1984

Language:

english

File:

PDF, 570 KB

english, 1984

15

Strategies for vectorizing the sparse matrix vector product on the CRAY XMP, CRAY 2, and CYBER 205

Charles W. Bauschlicher Jr., Harry Partridge

Journal:

Journal of Computational Chemistry

Year:

1987

Language:

english

File:

PDF, 823 KB

english, 1987

16

A Computational Study of the Mechanisms for the Incorporation of a Nitrogen Atom into Polycyclic Aromatic Hydrocarbons in the Titan Haze

Alessandra Ricca, Charles W. Bauschlicher Jr., E.L.O. Bakes

Journal:

Year:

2001

Language:

english

File:

PDF, 123 KB

english, 2001

17

Photoelectric Charging of Submicron Aerosols and Macromolecules in the Titan Haze

E.L.O. Bakes, Christopher P. McKay, Charles W. Bauschlicher Jr.

Journal:

Year:

2002

Language:

english

File:

PDF, 324 KB

english, 2002

18

Distortion of atomic orbitals within molecules

Charles W. Bauschlicher Jr., Henry F. Schaefer III

Journal:

Chemical Physics Letters

Year:

1974

Language:

english

File:

PDF, 418 KB

english, 1974

19

Accurate double zeta basis sets which are constrained to allow rapid integral evaluation

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1977

Language:

english

File:

PDF, 381 KB

english, 1977

20

A low-energy passage for C+ + H2 → CH+(1Σ+) + H

Charles W. Bauschlicher Jr., Isaiah Shavitt

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 427 KB

english, 1980

21

Mixed basis set calculations for atomic hydrogen on beryllium(0001)

Charles W. Bauschlicher Jr., Paul S. Bagus

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 366 KB

english, 1982

22

On incorporation of atomic correlation in transition-metal molecular calculations: NiH

Stephen P. Walch, Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 375 KB

english, 1982

23

All electron GVB/CI potential curves for the X1Σ+g state of Cs2

Stephen P. Walch, Charles W. Bauschlicher Jr., Per E.M. Siegbahn, Harry Partridge

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 383 KB

english, 1982

24

On correlation in the Pd atom

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 343 KB

english, 1982

25

Charging and hybridization in the finite cluster model

Charles W. Bauschlicher Jr., Paul S. Bagus, Constance J. Nelin

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 496 KB

english, 1983

26

Theoretical evidence for multiple 3d bondig in the V2 and Cr2 molecules

Stephen P. Walch, Charles W. Bauschlicher Jr., Bjorn O. Roos, Constance J. Nelin

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 401 KB

english, 1983

27

The dissociation energy of CaO

Charles W. Bauschlicher Jr., Harry Partridge

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 241 KB

english, 1983

28

The dissociation energy of Cu2; Do we want to perform multi-reference singles and doubles cls on i%iany-electron systems?

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 438 KB

english, 1983

29

Theoretical study of the litium dimer and its anion

Harry Partridge, Charles W. Bauschlicher Jr., Per E.M. Siegbahn

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 456 KB

english, 1983

30

On the nature of the low-lying states of TiO

Charles W. Bauschlicher Jr., Paul S. Bagus, Constance J. Nelin

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 549 KB

english, 1983

31

Theoretical study of the dipole moment of oxygen monofluoride (OF)

Stephen R. Langhoff, Charles W. Bauschlicher Jr., Harry Partridge

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 625 KB

english, 1983

32

CAS SCF Cl calculations for the 3Σ−g, 1Σ+g, 3Σ+u, and 5Δu states of Sc2

Stephen P. Walch, Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 578 KB

english, 1983

33

On the low-lying states of tin

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 403 KB

english, 1983

34

On the electron affinity of Cu atom

Charles W. Bauschlicher Jr., Stephen P. Walch, Harry Partridge

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 397 KB

english, 1984

35

On the low-lying states of TiC

Charles W. Bauschlicher Jr., Per E.M. Siegbahn

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 527 KB

english, 1984

36

The dissociation energy of ionic molecules; Selected oxides and fluorides: LiO, LiF, BeO, BeF, MgF, CaF and SrF

Harry Partridge, Charles W. Bauschlicher Jr., Stephen R. Langhoff

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 276 KB

english, 1984

37

On the choice of gaussian 4f functions for use in calculations on transition metal compounds

Stephen P. Walch, Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 312 KB

english, 1984

38

On the dissociation energy of CaOH and LiOH

Charles W. Bauschlicher Jr, Harry Partridge

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 394 KB

english, 1984

39

The changes in small metal cluster size with adsorption: Be13Xn, X = H, O, S, Cl and F

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 322 KB

english, 1985

40

AB initio study of BeCN, MgCN, CaCN and BaCN

Charles W. Bauschlicher Jr., Stephen R. Langhoff, Harry Partridge

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 516 KB

english, 1985

41

On the similarity and differences for N2 and CO on Ni

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 572 KB

english, 1985

42

Tilted CO on metal surfaces; CO/Pt(110), CO/Ni(110) and CO/Cu(100)

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 516 KB

english, 1985

43

On the low-lying states of WO: A comparison with CrO and MoO

Constance J. Nelin, Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 435 KB

english, 1985

44

The effect of an external electric field on the vibrational frequency of CO

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 327 KB

english, 1985

45

p(2 × 2) And c(2 × 2) coverages of Cl and F on Ni(100), a comparison with O and S on Ni(100)

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 491 KB

english, 1985

46

The dissociation energy of SrO

Harry Partridge, Stephen R. Langhoff, Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 500 KB

english, 1985

47

The effect of bond functions on dissociation energies

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 378 KB

english, 1985

48

On the convergence of the cluster model for O/Ni(100)

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 539 KB

english, 1986

49

Theoretical study of the X2Π and A2Σ+ states of CUO and CUS

Stephen R. Langhoff, Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 640 KB

english, 1986

50

Theoretical D0 for NH(X 3Σ−)

Charles W. Bauschlicher Jr., Stephen R. Langhoff

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 505 KB

english, 1987

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