Charles W Bauschlicher Jr: search on Z-Library

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1

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

2

Quantum Monte Carlo study of the cooperative binding of NO2 to fragment models of carbon nanotubes

John W. Lawson, Charles W. Bauschlicher Jr., Julien Toulouse, Claudia Filippi, C.J. Umrigar

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 237 KB

english, 2008

3

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

4

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

5

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

6

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

7

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

8

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

9

On the bonding in Mn2+

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 410 KB

english, 1989

10

Theoretical spectroscopic constants for the low-lying states of the oxides and sulfides of Mo and Tc

Stephen R. Langhoff, Charles W. Bauschlicher Jr., Lars G.M. Pettersson, Per E.M. Siegbahn

Journal:

Chemical Physics

Year:

1989

Language:

english

File:

PDF, 865 KB

english, 1989

11

Time-dependent density functional theory for polycyclic aromatic hydrocarbon anions: What is the best approach

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 97 KB

english, 2005

12

The heats of formation of SiCln+, for n = 1–4

Charles W. Bauschlicher Jr., Harry Partridge

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 760 KB

english, 1997

13

Accurate ab initio calculations for the 1B1-1A1 separation in methylene

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 321 KB

english, 1980

14

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

15

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

16

On the electron affinities of the Ca, Sc, Ti and Y atoms

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

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 397 KB

english, 1989

17

Mg+ligand binding energies

Charles W. Bauschlicher Jr., Harry Partridge

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 493 KB

english, 1991

18

The MCH2+ systems: do ScCH2+ and TiCH2+ have Cs or C2v symmetry and a comparison of the B3LYP method to other approaches

Alessandra Ricca, Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 596 KB

english, 1995

19

The molecular structure of cis-FONO

Timothy J. Lee, Charles W. Bauschlicher Jr., Christopher E. Dateo, Julia E. Rice

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 405 KB

english, 1994

20

The effect of CO chemisorption on the metal surface; CO/Ni(100)

Charles W. Bauschlicher Jr., Constance J. Nelin

Journal:

Chemical Physics

Year:

1986

Language:

english

File:

PDF, 1.01 MB

english, 1986

21

The structure of Li7− and K7−

Charles W Bauschlicher Jr.

Journal:

Chemical Physics

Year:

1996

Language:

english

File:

PDF, 819 KB

english, 1996

22

The physisorption of CH4 on graphite and on a (9,0) carbon nanotube

Alessandra Ricca, Charles W. Bauschlicher Jr.

Journal:

Chemical Physics

Year:

2006

Language:

english

File:

PDF, 141 KB

english, 2006

23

Oxidation of carbon monoxide on small iron clusters

Gennady L. Gutsev, Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 440 KB

english, 2003

24

Modelling of benzene-1,4-dithiol on a Au(1 1 1) surface

Charles W. Bauschlicher Jr., Alessandra Ricca

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 139 KB

english, 2003

25

On the current flow for benzene-1,4-dithiol between two Au contacts

Charles W Bauschlicher Jr., Alessandra Ricca, Natalio Mingo, John Lawson

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 242 KB

english, 2003

26

CI superposition error caused by bond functions

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 279 KB

english, 1980

27

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

28

On the interpretation of the photoelectron spectrum of NiCO−

Charles W. Bauschlicher Jr., Leslie A. Barnes, Stephen R. Langhoff

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 522 KB

english, 1988

29

A comparison of correlation-consistent and Pople-type basis sets

Charles W. Bauschlicher Jr., Harry Partridge

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 461 KB

english, 1995

30

Theoretical study of the electronic states of MgC

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

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 597 KB

english, 1993

31

Theoretical study of the bond dissociation energies of propyne (C3H4)

Charles W. Bauschlicher Jr., Stephen R. Langhoff

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 553 KB

english, 1992

32

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

33

On the bonding in Be22+

Charles W. Bauschlicher jr., Marzio Rosi

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 259 KB

english, 1989

34

Cr2 revisited

Charles W. Bauschlicher Jr., Harry Partridge

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 605 KB

english, 1994

35

The functionalization of (5, 5), (9, 0), and (10, 0) single wall carbon nanotubes by CHn fragments

Marzio Rosi, Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 618 KB

english, 2007

36

Ab initio study of Eu3+–L (L=H2O, H2S, NH2CH3, S(CH3)2, imidazole) complexes

Alessandra Ricca, Charles W Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 79 KB

english, 2002

37

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

38

On correlation in the Pd atom

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 343 KB

english, 1982

39

Radiative lifetimes for the X 1Σ+ state of NO+

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

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 329 KB

english, 1990

40

On the integration accuracy in molecular density functional theory calculations using Gaussian basis sets

Jan M.L. Martin, Charles W. Bauschlicher Jr, Alessandra Ricca

Journal:

Computer Physics Communications

Year:

2001

Language:

english

File:

PDF, 238 KB

english, 2001

41

The scalar relativistic contribution to gallium halide bond energies

Charles W. Bauschlicher Jr.

Journal:

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

Year:

1999

Language:

english

File:

PDF, 79 KB

english, 1999

42

XCN, X  Ag, Cu and Ni, a model for CN on a metal surface

Charles W. Bauschlicher Jr.

Journal:

Surface Science

Year:

1985

Language:

english

File:

PDF, 558 KB

english, 1985

43

Ab initio investigation of the structural stability and optical properties of low-density amorphous carbon doped with N, B, and Fe

Charles W. Bauschlicher Jr., John W. Lawson

Journal:

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

Year:

2012

Language:

english

File:

PDF, 717 KB

english, 2012

44

The Energetics for Hydrogen Addition to Naphthalene Cations

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

Journal:

The Astrophysical Journal

Year:

2007

Language:

english

File:

PDF, 266 KB

english, 2007

45

Comparison of the bonding between ML+ and ML2+ (M=metal, L=noble gas)

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

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 392 KB

english, 1990

46

Comment on “A MRCI PS and CASSCF study of the ground state MgO dissociation energy”

Charles W. Bauschlicher Jr., Harry Partridge

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 491 KB

english, 1993

47

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

48

Theoretical study of the CH bond dissociation energy of acetylene

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

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 612 KB

english, 1990

49

Theoretical study of the bonding in LaFe2+, LaRu2+ and YRu2+

Charles W. Bauschlicher Jr., Stephen R. Langhoff

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 390 KB

english, 1989

50

On the interaction of CO and NH3 with BH3 and BF3

Charles W. Bauschlicher Jr., Alessandra Ricca

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 452 KB

english, 1995

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