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101

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

102

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

103

The dissociation energies of AlH2 and AlAr

Harry Partridge, Charles W. Bauschlicher Jr., Luuk Visscher

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 493 KB

english, 1995

104

On the ground state of MnCO−

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 387 KB

english, 1996

105

The sensitivity of B3LYP atomization energies to the basis set and a comparison of basis set requirements for CCSD(T) and B3LYP

Charles W. Bauschlicher Jr., Harry Partridge

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 752 KB

english, 1995

106

The structure of dichromium tetraformate

Kerstin Andersson, Charles W. Bauschlicher Jr., B.Joakim Persson, Björn O. Roos

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 1006 KB

english, 1996

107

The electronic excited states of BN

Charles W. Bauschlicher Jr., Harry Partridge

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 600 KB

english, 1996

108

The B(H2)nH2 binding energies, for n = 0–3

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 588 KB

english, 1996

109

Ab initio electronic structure studies in molecular spectroscopy and chemical thermodynamics

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

Journal:

Computer Physics Communications

Year:

1994

Language:

english

File:

PDF, 1.45 MB

english, 1994

110

Theoretical study of the Ogawa band system of NO

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

Journal:

Journal of Molecular Spectroscopy

Year:

1989

Language:

english

File:

PDF, 866 KB

english, 1989

111

The spectroscopy of MnH

Stephen R Langhoff, Charles W Bauschlicher Jr., Alistair P Rendell

Journal:

Journal of Molecular Spectroscopy

Year:

1989

Language:

english

File:

PDF, 972 KB

english, 1989

112

Theoretical study of the spectroscopy of FeH

Stephen R Langhoff, Charles W Bauschlicher Jr.

Journal:

Journal of Molecular Spectroscopy

Year:

1990

Language:

english

File:

PDF, 1.12 MB

english, 1990

113

N2+ bound quartet and sextet state potential energy curves

Harry Partridge, Charles W. Bauschlicher Jr., James R. Stallcop

Journal:

Journal of Quantitative Spectroscopy and Radiative Transfer

Year:

1985

Language:

english

File:

PDF, 123 KB

english, 1985

114

Chemisorption and the properties of metal clusters

Charles W. Bauschlicher Jr., Charles F. Bender, Henry F. Schaefer III, Paul S. Bagus

Journal:

Chemical Physics

Year:

1976

Language:

english

File:

PDF, 1012 KB

english, 1976

115

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

116

On the uniqueness of the constrained space orbital variation (CSOV) technique

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics

Year:

1986

Language:

english

File:

PDF, 765 KB

english, 1986

117

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

118

The effect of impurities on the binding energy and structure of small Al and Be clusters

Lars G.M. Pettersson, Charles W. Bauschlicher Jr

Journal:

Chemical Physics

Year:

1989

Language:

english

File:

PDF, 1.02 MB

english, 1989

119

An ab initio study of the low-lying doublet states of AgO and AgS

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

Journal:

Chemical Physics

Year:

1990

Language:

english

File:

PDF, 1.10 MB

english, 1990

120

The photoelectron spectroscopy of ZnCl2

Charles W. Bauschlicher Jr., Marzio Rosi, Stephen R. Langhoff

Journal:

Chemical Physics

Year:

1990

Language:

english

File:

PDF, 703 KB

english, 1990

121

Theoretical study of the spectroscopy of the alkali oxides LiO, NaO, and KO

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

Journal:

Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.06 MB

english, 1991

122

A study of the ground and low-lying states of MgC2H2+ and MgC2H4+

Mariona Sodupe, Charles W. Bauschlicher Jr.

Journal:

Chemical Physics

Year:

1994

Language:

english

File:

PDF, 817 KB

english, 1994

123

The structure of Li7− and K7−

Charles W Bauschlicher Jr.

Journal:

Chemical Physics

Year:

1996

Language:

english

File:

PDF, 819 KB

english, 1996

124

The structure and stability of Bn+ clusters

Alessandra Ricca, Charles W. Bauschlicher Jr.

Journal:

Chemical Physics

Year:

1996

Language:

english

File:

PDF, 950 KB

english, 1996

125

Core binding-energy shifts for free negative ions of oxygen: O0 to O2−

Paul S. Bagus, Charles W. Bauschlicher Jr.

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1980

Language:

english

File:

PDF, 564 KB

english, 1980

126

The adsorption of NO2 on (9,0) and (10,0) carbon nanotubes

Alessandra Ricca, Charles W. Bauschlicher Jr.

Journal:

Chemical Physics

Year:

2006

Language:

english

File:

PDF, 419 KB

english, 2006

127

Amorphous carbon and its surfaces

Charles W. Bauschlicher Jr., John W. Lawson

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.16 MB

english, 2010

128

Current–voltage curves for molecular junctions: Metal basis set vs. cluster size

Charles W. Bauschlicher Jr., Yongqiang Xue

Journal:

Chemical Physics

Year:

2005

Language:

english

File:

PDF, 201 KB

english, 2005

129

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

130

Current–voltage curves for molecular junctions computed using all-electron basis sets

Charles W. Bauschlicher Jr., John W. Lawson

Journal:

Chemical Physics

Year:

2006

Language:

english

File:

PDF, 188 KB

english, 2006

131

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

132

Current–voltage curves for molecular junctions: the effect of Cl substituents and basis set composition

Charles W. Bauschlicher Jr., John W. Lawson, Alessandra Ricca, Yongqiang Xue, Mark A. Ratner

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 160 KB

english, 2004

133

Current–voltage curves for molecular junctions: pyrene vs diphenylacetylene

Charles W. Bauschlicher Jr., Alessandra Ricca, Yongqiang Xue, Mark A. Ratner

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 231 KB

english, 2004

134

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

135

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

136

Clusters of hafnium, Hfn n = 2–8

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 313 KB

english, 2008

137

The gas-phase catalytic formation of H2 by cations

Alessandra Ricca, Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 355 KB

english, 2008

138

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

139

Hydrogen and fluorine binding to the sidewalls of a (10,0) carbon nanotube

Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 85 KB

english, 2000

140

Mechanisms for polycyclic aromatic hydrocarbon (PAH) growth

Charles W. Bauschlicher Jr, Alessandra Ricca

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 136 KB

english, 2000

141

On interpreting the photoelectron spectra of MgO−

Charles W. Bauschlicher Jr., Harry Partridge

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 96 KB

english, 2001

142

Using hydrogen and chlorine on Si(1 1 1) to store data, an improved model

Marzio Rosi, Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 218 KB

english, 2001

143

Is the Lamb shift chemically significant?

Kenneth G Dyall, Charles W Bauschlicher Jr., David W Schwenke, Pekka Pyykkö

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 59 KB

english, 2001

144

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

145

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

146

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

147

Interaction of a conjugated phenylene ethynylene trimer with a Au(1 1 1) surface

Alessandra Ricca, Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 219 KB

english, 2003

148

Do individual molecule rotational barriers explain the retention times of molecular memories?

Charles W. Bauschlicher Jr., Alessandra Ricca

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 157 KB

english, 2003

149

CO2 adsorption in single-walled carbon nanotubes

Martin Cinke, Jing Li, Charles W. Bauschlicher Jr., Alessandra Ricca, M. Meyyappan

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 188 KB

english, 2003

150

Theoretical study of the low-lying electronic states of ZnO and ZnS

Charles W. Bauschlicher Jr., Stephen R. Langhoff

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 583 KB

english, 1986