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1

Chemical Bonding, Electron Affinity, and Ionization Energies of the Homonuclear 3d Metal Dimers

Gutsev, Gennady L., Bauschlicher, Charles W.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 242 KB

english, 2003

2

Ueber die Verwertung der Olivenkerne (Olivenrückstände) durch trockene Destillation zur Erzeugung von Holzkohle, Holzgeist (Methylalkohol) essigsaurem Kalk, Essigsäure, Aceton, Holztheer u. s. w

Dr. Jürgensen, Bauschlicher

Journal:

European Journal of Lipid Science and Technology

Year:

1902

Language:

german

File:

PDF, 187 KB

german, 1902

3

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

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

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

6

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

7

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

8

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

9

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

10

Theoretical study of the first transition row oxides and sulfides

Bauschlicher, Charles W., Maitre, Phillippe

Journal:

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

Year:

1995

Language:

english

File:

PDF, 902 KB

english, 1995

11

Reactions of Laser-Ablated Scandium Atoms with Dioxygen. Infrared Spectra of ScO, OScO, (O 2 )ScO, (ScO) 2 , and Sc(O 2 ) 2 in Solid Argon

Chertihin, George V., Andrews, Lester, Rosi, Marzio, Bauschlicher, Charles W.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 182 KB

english, 1997

12

Theoretical studies of the low-lying states of ScO, ScS, VO, and VS

Bauschlicher, Charles W., Langhoff, Stephen R.

Journal:

The Journal of Chemical Physics

Year:

1986

Language:

english

File:

PDF, 781 KB

english, 1986

13

Addendum to “Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 1. Molecular Dynamics Simulations” and “Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 2. Elementary Reaction Paths”

Qi, Tingting, Bauschlicher, Charles W., Lawson, John W., Desai, Tapan G., Reed, Evan J., Lenfant, Antonin

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 132 KB

english, 2014

14

Computational and Experimental Investigation of Li-Doped Ionic Liquid Electrolytes: [pyr14][TFSI], [pyr13][FSI], and [EMIM][BF 4 ]

Haskins, Justin B., Bennett, William R., Wu, James J., Hernández, Dionne M., Borodin, Oleg, Monk, Joshua D., Bauschlicher, Charles W., Lawson, John W.

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 2.70 MB

english, 2014

15

Phenolic polymer–surface interactions from ab initio computations

Bauschlicher, Charles W., Lawson, John W.

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 1.76 MB

english, 2012

16

Periodic table of 3d-metal dimers and their ions

Gutsev, G. L., Mochena, M. D., Jena, P., Bauschlicher, C. W., Partridge, H.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 370 KB

english, 2004

17

The dissociation energy of CN and C2

Pradhan, Atul D., Partridge, Harry, Bauschlicher, Charles W.

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 638 KB

english, 1994

18

Adsorption of ammonia on the Al(111) surface: Theoretical studies

Hermann, K., Bagus, P. S., Bauschlicher, C. W.

Journal:

Physical Review B

Year:

1985

Language:

english

File:

PDF, 418 KB

english, 1985

19

On the nature of the bonding in Cu2

Bauschlicher, Charles W.

Journal:

The Journal of Chemical Physics

Year:

1982

Language:

english

File:

PDF, 469 KB

english, 1982

20

Scattering of helium from O/Ni(001): Cluster-model studies

Bagus, P. S., Nelin, C. J., Batra, I. P., Bauschlicher, C. W.

Journal:

Physical Review B

Year:

1987

Language:

english

File:

PDF, 552 KB

english, 1987

21

Enhancement of the dynamical dipole moment in adsorbed molecules: Theoretical studies for CO/Cu(100)

Hermann, K., Bagus, P. S., Bauschlicher, C. W.

Journal:

Physical Review B

Year:

1984

Language:

english

File:

PDF, 233 KB

english, 1984

22

Bonding of CO to metal surfaces: A new interpretation

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

Journal:

Physical Review B

Year:

1983

Language:

english

File:

PDF, 862 KB

english, 1983

23

Molecular dynamics simulations of phenolic resin: Construction of atomistic models

Monk, Joshua D., Haskins, Justin B., Bauschlicher, Charles W., Lawson, John W.

Journal:

Year:

2015

Language:

english

File:

PDF, 5.55 MB

english, 2015

24

HIGH-RESOLUTION 1.6 μm SPECTRA OF FeH IN M AND L DWARFS ,

Hargreaves, Robert J., Hinkle, Kenneth H., Bauschlicher, Charles W., Wende, Sebastian, Seifahrt, Andreas, Bernath, Peter F.

Journal:

The Astronomical Journal

Year:

2010

Language:

english

File:

PDF, 2.45 MB

english, 2010

25

FAR-INFRARED SPECTROSCOPY OF NEUTRAL CORONENE, OVALENE, AND DICORONYLENE

Mattioda, A. L., Ricca, A., Tucker, J., Bauschlicher, C. W., Allamandola, L. J.

Journal:

The Astronomical Journal

Year:

2009

Language:

english

File:

PDF, 425 KB

english, 2009

26

The growth of phenanthrene from naphthalene by C 2 H 2 additions

Bauschlicher, Charles W.

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 254 KB

english, 2015

27

Chemical storage of data

Bauschlicher, Charles W, Ricca, Alessandra, Merkle, Ralph

Journal:

Year:

1997

Language:

english

File:

PDF, 90 KB

english, 1997

28

Thermodynamics of High Temperature Aluminum, Zirconium, and Yttrium Hydroxide and Oxyhdroxide Vapor Species

Bauschlicher, Charles W., Bodenschatz, Cameron, Myers, Dwight L., Jacobson, Nathan S.

Journal:

Journal of the American Ceramic Society

Year:

2020

File:

PDF, 22.35 MB

2020

29

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

30

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

31

ChemInform Abstract: Binding of Nitric Oxide to First-Transition-Row Metal Cations: An ab initio Study

J. L. C. THOMAS, C. W. JUN. BAUSCHLICHER, M. B. HALL

Journal:

Year:

1998

File:

PDF, 28 KB

1998

32

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

33

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

34

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

Charles W. Bauschlicher Jr.

Journal:

Year:

2000

File:

PDF, 26 KB

2000

35

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

36

Synthesis of Selectively 13C-Labelled Bilin Compounds

Yevgen Makhynya, Zakir Hussain, Tanja Bauschlicher, Pascale Schwinte, Friedrich Siebert, Wolfgang Gärtner

Journal:

European Journal of Organic Chemistry

Year:

2007

Language:

english

File:

PDF, 154 KB

english, 2007

37

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

38

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

39

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

40

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

41

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

42

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

43

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

44

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

45

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

46

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

47

On correlation in the Pd atom

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 343 KB

english, 1982

48

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

49

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

50

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

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