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151

Reaction force analyses of nitro-acitautomerizations of trinitromethane, the elusive trinitromethanol, picric acid and 2,4-dinitro-1H-imidazole

Jane S. Murray, Pat Lane, Michael Göbel, Thomas M. Klapötke, Peter Politzer

Journal:

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

Year:

2009

Language:

english

File:

PDF, 486 KB

english, 2009

152

Enhanced detonation sensitivities of silicon analogs of PETN: reaction force analysis and the role of σ–hole interactions

Jane S. Murray, Pat Lane, Anian Nieder, Thomas M. Klapötke, Peter Politzer

Journal:

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

Year:

2010

Language:

english

File:

PDF, 613 KB

english, 2010

153

Halogen bonding and beyond: factors influencing the nature of CN–R and SiN–R complexes with F–Cl and Cl2

Peter Politzer, Jane S. Murray

Journal:

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

Year:

2012

Language:

english

File:

PDF, 476 KB

english, 2012

154

A comparative analysis of Hartree-Fock and Kohn-Sham orbital energies

Peter Politzer, Fakher Abu-Awwad

Journal:

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

Year:

1998

Language:

english

File:

PDF, 241 KB

english, 1998

155

Segmental analysis of molecular surface electrostatic potentials: application to enzyme inhibition

Tore Brinck, Ping Jin, Yuguang Ma, Jane S. Murray, Peter Politzer

Journal:

Journal of Molecular Modeling

Year:

2003

Language:

english

File:

PDF, 549 KB

english, 2003

156

Comparative analysis of surface electrostatic potentials of carbon, boron/nitrogen and carbon/boron/nitrogen model nanotubes

Peter Politzer, Pat Lane, Jane S. Murray, Monica C. Concha

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 523 KB

english, 2005

157

An unusual feature of end-substituted model carbon (6,0) nanotubes

Peter Politzer, Jane S. Murray, Pat Lane, Monica C. Concha, Ping Jin, Zenaida Peralta-Inga

Journal:

Journal of Molecular Modeling

Year:

2006

Language:

english

File:

PDF, 77 KB

english, 2006

158

An unusual feature of end-substituted model carbon (6,0) nanotubes

Peter Politzer, Jane S. Murray, Pat Lane, Monica C. Concha, Ping Jin, Zenaida Peralta-Inga

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 854 KB

english, 2005

159

Molecular surface electrostatic potentials and anesthetic activity

Gavin Trogdon, Jane S. Murray, Monica C. Concha, Peter Politzer

Journal:

Journal of Molecular Modeling

Year:

2007

Language:

english

File:

PDF, 637 KB

english, 2007

160

Halogen bonding and the design of new materials: organic bromides, chlorides and perhaps even fluorides as donors

Peter Politzer, Jane S. Murray, Monica C. Concha

Journal:

Journal of Molecular Modeling

Year:

2007

Language:

english

File:

PDF, 311 KB

english, 2007

161

Why are dimethyl sulfoxide and dimethyl sulfone such good solvents?

Timothy Clark, Jane S. Murray, Pat Lane, Peter Politzer

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 386 KB

english, 2008

162

σ-hole bonding between like atoms; a fallacy of atomic charges

Peter Politzer, Jane S. Murray, Monica C. Concha

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 248 KB

english, 2008

163

Blue shiftsvsred shifts in σ-hole bonding

Jane S. Murray, Monica C. Concha, Pat Lane, Pavel Hobza, Peter Politzer

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 177 KB

english, 2008

164

Analysis of diatomic bond dissociation and formation in terms of the reaction force and the position-dependent reaction force constant

Jane S. Murray, Alejandro Toro-Labbé, Tim Clark, Peter Politzer

Journal:

Journal of Molecular Modeling

Year:

2009

Language:

english

File:

PDF, 165 KB

english, 2009

165

The reaction force and the transition region of a reaction

Alejandro Toro-Labbé, Soledad Gutiérrez-Oliva, Jane S. Murray, Peter Politzer

Journal:

Journal of Molecular Modeling

Year:

2009

Language:

english

File:

PDF, 220 KB

english, 2009

166

A possible crystal volume factor in the impact sensitivities of some energetic compounds

Miroslav Pospíšil, Pavel Vávra, Monica C. Concha, Jane S. Murray, Peter Politzer

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 176 KB

english, 2010

167

Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

Felipe A. Bulat, Alejandro Toro-Labbé, Tore Brinck, Jane S. Murray, Peter Politzer

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 969 KB

english, 2010

168

Molecular surface electrostatic potentials as guides to Si-O-N angle contraction: tunable σ-holes

Jane S. Murray, Monica C. Concha, Peter Politzer

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 305 KB

english, 2011

169

Sensitivity and the available free space per molecule in the unit cell

Miroslav Pospíšil, Pavel Vávra, Monica C. Concha, Jane S. Murray, Peter Politzer

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 227 KB

english, 2011

170

Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine

Kevin E. Riley, Jane S. Murray, Jindřich Fanfrlík, Jan Řezáč, Ricardo J. Solá, Monica C. Concha, Felix M. Ramos, Peter Politzer

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 609 KB

english, 2011

171

The unique role of the nitro group in intramolecular interactions: chloronitromethanes

Laura Macaveiu, Michael Göbel, Thomas M. Klapötke, Jane S. Murray, Peter Politzer

Journal:

Structural Chemistry

Year:

2010

Language:

english

File:

PDF, 312 KB

english, 2010

172

A proposed interpretation of the destabilizing effect of hydroxyl groups on nitroaromatic molecules

Peter Politzer, Jorge M. Seminario, Paul R. Bolduc

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 464 KB

english, 1989

173

Chlorotrinitromethane and its exceptionally short carbon–chlorine bond

Göbel, Michael, Tchitchanov, Boris H., Murray, Jane S., Politzer, Peter, Klapötke, Thomas M.

Journal:

Nature Chemistry

Year:

2009

Language:

english

File:

PDF, 428 KB

english, 2009

174

Molecular Dynamics Simulations of Energetic Solids

Peter Politzer, Sylke Boyd

Journal:

Structural Chemistry

Year:

2002

Language:

english

File:

PDF, 68 KB

english, 2002

175

Density Functional Tight-Binding Studies of Carbon Nanotube Structures

Zenaida Peralta-Inga, Sylke Boyd, Jane S. Murray, Charles J. O'Connor, Peter Politzer

Journal:

Structural Chemistry

Year:

2003

Language:

english

File:

PDF, 1.36 MB

english, 2003

176

Computational Determination of Nitroaromatic Solid Phase Heats of Formation

Peter Politzer, Pat Lane, Monica C. Concha

Journal:

Structural Chemistry

Year:

2004

Language:

english

File:

PDF, 183 KB

english, 2004

177

Representation of C60 Solubilities in Terms of Computed Molecular Surface Electrostatic Potentials and Areas

Murray, Jane S., Gagarin, Sergei G., Politzer, Peter

Journal:

Journal of Physical Chemistry

Year:

1995

Language:

english

File:

PDF, 277 KB

english, 1995

178

Relationships between solute molecular properties and solubility in supercritical carbon dioxide

Politzer, Peter, Murray, Jane S., Lane, Pat, Brinck, Tore

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 315 KB

english, 1993

179

Relationships of critical constants and boiling points to computed molecular surface properties

Murray, Jane S., Lane, Pat, Brinck, Tore, Paulsen, Kim, Grice, M. Edward, Politzer, Peter

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 495 KB

english, 1993

180

Relationship between Measured Diffusion Coefficients and Calculated Molecular Surface Properties

Politzer, Peter, Murray, Jane S., Flodmark, Pär

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 209 KB

english, 1996

181

Octanol/water partition coefficients expressed in terms of solute molecular surface areas and electrostatic potentials

Brinck, Tore, Murray, Jane S., Politzer, Peter

Journal:

Journal of Organic Chemistry

Year:

1993

Language:

english

File:

PDF, 426 KB

english, 1993

182

Investigation of relationships between solute molecule surface electrostatic potentials and solubilities in supercritical fluids

Politzer, Peter, Lane, Pat, Murray, Jane S., Brinck, Tore

Journal:

Journal of Physical Chemistry

Year:

1992

Language:

english

File:

PDF, 680 KB

english, 1992

183

Quantitative determination of the total local polarity (charge separation) in molecules

Brinck, Tore, Murray, Jane S., Politzer, Peter

Journal:

Molecular Physics

Year:

1992

Language:

english

File:

PDF, 615 KB

english, 1992

184

Relationships between computed molecular properties and solute-solvent interactions in supercritical solutions

Murray, Jane S., Lane, Pat, Brinck, Tore, Politzer, Peter

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 485 KB

english, 1993

185

Correlations between the solvent hydrogen-bond-donating parameter .alpha. and the calculated molecular surface electrostatic potential

Murray, Jane S., Politzer, Peter

Journal:

Journal of Organic Chemistry

Year:

1991

Language:

english

File:

PDF, 793 KB

english, 1991

186

An electrostatic interaction correction for improved crystal density prediction

Politzer, Peter, Martinez, Jorge, Murray, Jane S., Concha, Monica C., Toro-Labbé, Alejandro

Journal:

Molecular Physics

Year:

2009

Language:

english

File:

PDF, 139 KB

english, 2009

187

Polarizability and volume

Brinck, Tore, Murray, Jane S., Politzer, Peter

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 329 KB

english, 1993

188

Molecular surface electrostatic potentials in the analysis of non-hydrogen-bonding noncovalent interactions

Jane S. Murray, Kim Paulsen, Peter Politzer

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 742 KB

english, 1994

189

Polarization-induced σ-holes and hydrogen bonding

Matthias Hennemann, Jane S. Murray, Peter Politzer, Kevin E. Riley, Timothy Clark

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 718 KB

english, 2012

190

A computational study of the structures and electrostatic potentials of some azines and nitroazines

Jane S. Murry, Jorge M. Seminario, Peter Politzer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 800 KB

english, 1989

191

A computational study of some 1,4-diaminobutanes and their protonated forms

Peter Politzer, Imam M. Elminyawi, Pat Lane, Robert L. McKenney Jr.

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 601 KB

english, 1989

192

A computational analysis of some possible hydrogen transfer and intramolecular ring formation reactions of o-nitrotoluene and o-nitroaniline

Jane S. Murray, Pat Lane, Peter Politzer, Paul R. Bolduc, Robert L. McKenney Jr.

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 634 KB

english, 1990

193

Electrostatic potential analysis of the π regions of some naphthalene derivatives

Jane S. Murray, Pat Lane, Peter Politzer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 953 KB

english, 1990

194

A computational study of structural and reactive properties of imidazolidine, piperazine, and their N,N-dinitro derivatives

Jane S. Murray, Paul C. Redfern, Pat Lane, Peter Politzer, Rodney L. Willer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 908 KB

english, 1990

195

Anomalous energy effects associated with the presence of aza nitrogens and nitro substituents in some strained systems

Jane S. Murray, Jorge M. Seminario, Pat Lane, Peter Politzer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 450 KB

english, 1990

196

A computational analysis of the structural features and reactive behavior of some heterocyclic aromatic N-oxides

Pat Lane, Jane S. Murray, Peter Politzer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1991

Language:

english

File:

PDF, 2.98 MB

english, 1991

197

Applications of calculated local surface ionization energies to chemical reactivity

Jane S. Murray, Tore Brinck, Peter Politzer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 781 KB

english, 1992

198

Electronegativity and the concept of charge capacity

Peter Politzer, James E. Huheey, Jane S. Murray, Michael Grodzicki

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 1.50 MB

english, 1992

199

Computational analysis of the dinitramine and chlorine derivatives of benzene and s-tetrazine

Peter Politzer, Jane S. Murray, Jorge M. Seminario, Richard S. Miller

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 3.10 MB

english, 1992

200

Correlations between molecular electrostatic potentials and some experimentally-based indices of reactivity

Jane S. Murray, Tore Brinck, M. Edward Grice, Peter Politzer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 1.16 MB

english, 1992

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