Peter Politzer

发表

Density Functional Analysis of a Decomposition of

Peter Politzer, M. Edward Grice, Jorge M. Seminario, 1997 .

σ‐holes and π‐holes: Similarities and differences

Peter Politzer, Jane S. Murray, J. Murray, 2018, J. Comput. Chem..

Peter Politzer, Jane S. Murray, J. Murray, 2014 .

Comparative analysis of electrostatic potential maxima and minima on molecular surfaces, as determined by three methods and a variety of basis sets

Kevin E. Riley, Peter Politzer, Jane S. Murray, 2016, J. Comput. Sci..

Computational Studies in Support of Energetic Materials Synthesis

Peter Politzer, 1994 .

Factors affecting the strengths of σ-hole electrostatic potentials

Peter Politzer, Jane S. Murray, Laura Macaveiu, 2014, J. Comput. Sci..

Electrostatic potentials and covalent radii

Peter Politzer, Jane S. Murray, Pat Lane, 2003, J. Comput. Chem..

An electrostatic correction for improved crystal density predictions of energetic ionic compounds

Peter Politzer, Jane S. Murray, Jorge Martínez, 2010 .

Nonlocal density functional calculation of gas phase heats of formation

Peter Politzer, M. Edward Grice, Jane S. Murray, 1995, J. Comput. Chem..

Intuitive and counterintuitive noncovalent interactions of aromatic π regions with the hydrogen and the nitrogen of HCN

Peter Politzer, Jane S. Murray, Paul G. Seybold, 2015, J. Comput. Sci..

First-Principles Theoretical Methods for the Calculation of Electronic Charge Densities and Electrostatic Potentials

Peter Politzer, Jorge M. Seminario, Jane S. Murray, 1991 .

Chemical Applications of Atomic and Molecular Electrostatic Potentials: "Reactivity, Structure, Scattering, And Energetics Of Organic, Inorganic, And Biological Systems"

Peter Politzer, P. Politzer, 2013 .

Electrostatic potential–electronic density relationships in atoms

Peter Politzer, P. Politzer, 1980 .

Directional tendencies of halogen and hydrogen bonds

Peter Politzer, Jane S. Murray, Zenaida Peralta-Inga Shields, 2010 .

Properties of atoms in molecules. I. Proposed definition of the charge on an atom in a molecule

Peter Politzer, P. Politzer, Roger R. Harris, 1970 .

Intra- and intermolecular electrostatic interactions and their significance for the structure, acidity, and tautomerization behavior of trinitromethane.

Peter Politzer, Pat Lane, J. Murray, 2009, The Journal of chemical physics.

An overview of halogen bonding

Peter Politzer, Pat Lane, Monica C. Concha, 2007, Journal of molecular modeling.

Polarization-induced σ-holes and hydrogen bonding

Timothy Clark, Kevin E. Riley, Matthias Hennemann, 2012, Journal of Molecular Modeling.

THEORETICAL ALTERNATIVES TO LINEAR SOLVATION ENERGY RELATIONSHIPS

George R. Famini, Peter Politzer, Jane S. Murray, 1998 .

The reaction force and the transition region of a reaction

Peter Politzer, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé, 2009, Journal of molecular modeling.

Use of the electrostatic potential at the molecular surface to interpret and predict nucleophilic processes

Peter Politzer, Per J. R. Sjöberg, P. Politzer, 1990 .

A misconception concerning the electronic density distribution of an atom

Harel Weinstein, Peter Politzer, H. Weinstein, 1975 .

Molecular Dynamics Simulations of Liquid Nitromethane

Peter Politzer, P. Politzer, H. Alper, 1999 .

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

Peter Politzer, M. Edward Grice, Tore Brinck, 1992 .

Expansion of the σ-hole concept

Peter Politzer, Pat Lane, J. Murray, 2009, Journal of molecular modeling.

Quantitative treatments of solute/solvent interactions

Peter Politzer, Jane S. Murray, J. Murray, 1994 .

The fluorine atom as a halogen bond donor, viz. a positive site

Pierangelo Metrangolo, Tullio Pilati, Giuseppe Resnati, 2011 .

Proposed procedure for using electrostatic potentials to predict and interpret nucleophilic processes

Peter Politzer, P. Politzer, S. Landry, 1982 .

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

Peter Politzer, Monica C. Concha, J. Murray, 2007, Journal of molecular modeling.

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

Peter Politzer, Tore Brinck, Jane S. Murray, 1993 .

Reactivities of Sites on (5,5) Single-Walled Carbon Nanotubes with and without a Stone-Wales Defect

Jerzy Leszczynski, Peter Politzer, Jane S. Murray, 2010 .

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

Peter Politzer, Monica C. Concha, J. Murray, 2008, Journal of molecular modeling.

Bond Orders of Homonuclear Diatomic Molecules

Peter Politzer, P. Politzer, 1969 .

σ‐Hole bonding and hydrogen bonding: Competitive interactions

Peter Politzer, Jane S. Murray, Pat Lane, 2007 .

Fluorine-Centered Halogen Bonding: A Factor in Recognition Phenomena and Reactivity

Pierangelo Metrangolo, Tullio Pilati, Giuseppe Resnati, 2011 .

Effects of Electric Fields Upon Energetic Molecules: Nitromethane and Dimethylnitramine

Peter Politzer, Jane S. Murray, Pat Lane, 2007 .

Relationships of electrostatic potentials to intrinsic molecular properties

Peter Politzer, Jane S. Murray, J. Murray, 1996 .

Molecular surface electrostatic potentials in relation to noncovalent interactions in biological systems

Peter Politzer, Jane S. Murray, J. Murray, 2001 .

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

Peter Politzer, Alejandro Toro-Labbé, Tore Brinck, 2010, Journal of molecular modeling.

On the problem of defining the charge on an atom in a molecule

Peter Politzer, P. Politzer, L.Ch. Cusachs, 1968 .

Halogen bonding: an interim discussion.

Peter Politzer, J. Murray, P. Politzer, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Molecular surface electrostatic potentials and anesthetic activity

Peter Politzer, Monica C. Concha, J. Murray, 2007, Journal of molecular modeling.

Gaussian-2 and Density Functional Studies of H2N - NO2 Dissociation, Inversion, and Isomerization

Peter Politzer, Jorge M. Seminario, P. Politzer, 1992 .

Directional Noncovalent Interactions: Repulsion and Dispersion.

Timothy Clark, Peter Politzer, Andreas Görling, 2013, Journal of chemical theory and computation.

Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone.

Pavel Hobza, Kevin E. Riley, Peter Politzer, 2009, Journal of chemical theory and computation.

Properties of atoms in molecules

Peter Politzer, P. Politzer, 1971 .

A relationship between the charge capacity and the hardness of neutral atoms and groups

Peter Politzer, P. Politzer, 1987 .

Surface electrostatic potentials of halogenated methanes as indicators of directional intermolecular interactions

Peter Politzer, Tore Brinck, Jane S. Murray, 1992 .

Bond-order-bond-energy correlations

Shoba Ranganathan, Peter Politzer, S. Ranganathan, 1986 .

Halogen bonding: an electrostatically-driven highly directional noncovalent interaction.

Timothy Clark, Peter Politzer, J. Murray, 2010, Physical chemistry chemical physics : PCCP.

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

Peter Politzer, Tore Brinck, Jane S. Murray, 1992 .

Molecular Electrostatic Potentials and Chemical Reactivity

Peter Politzer, Jane S. Murray, J. Murray, 2007 .

Relationship between dissociation energies, force constants, and bond lengths for some N–F and O–F bonds

Peter Politzer, Dariush Habibollahzadeh, 1993 .

Some new energy formulas for atoms and molecules

Peter Politzer, Robert G. Parr, P. Politzer, 1974 .

RELATIONSHIPS BETWEEN LATTICE ENERGIES AND SURFACE ELECTROSTATIC POTENTIALS AND AREAS OF ANIONS

Peter Politzer, Jane S. Murray, J. Murray, 1998 .

Directional Weak Intermolecular Interactions: σ-Hole Bonding

Timothy Clark, Kevin E. Riley, Peter Politzer, 2010 .

Perspectives on halogen bonding and other σ-hole interactions: Lex parsimoniae (Occam’s Razor)

Kevin E. Riley, Peter Politzer, Jane S. Murray, 2012 .

Properties of atoms in molecules. The position of the center of electronic charge of an atom in a molecule

Peter Politzer, P. Politzer, E. W. Stout, 1971 .

Halogen bonding and other σ-hole interactions: a perspective.

Timothy Clark, Peter Politzer, J. Murray, 2013, Physical chemistry chemical physics : PCCP.

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

Peter Politzer, Tore Brinck, Jane S. Murray, 1993 .

Modern density functional theory: a tool for chemistry

Peter Politzer, Jorge M. Seminario, P. Politzer, 1995 .

Average local ionization energies on the molecular surfaces of aromatic systems as guides to chemical reactivity

Peter Politzer, Tore Brinck, Jane S. Murray, 1990 .

Comparative analysis of the electrostatic potentials of dibenzofuran and some dibenzo p dioxins

Peter Politzer, Jane S. Murray, J. Murray, 1986 .

A predicted new type of directional noncovalent interaction

Peter Politzer, Jane S. Murray, Pat Lane, 2007 .

Correct electrostatic treatment of noncovalent interactions: the importance of polarization

Timothy Clark, Peter Politzer, J. Murray, 2015 .

The fundamental nature and role of the electrostatic potential in atoms and molecules

Peter Politzer, Jane S. Murray, J. Murray, 2002 .

Local ionization energy and local polarizability

Peter Politzer, Jane S. Murray, J. Murray, 2004 .

The reaction force: Three key points along an intrinsic reaction coordinate

Peter Politzer, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé, 2005 .

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

Peter Politzer, Jane S. Murray, J. Murray, 1995 .

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

Jindřich Fanfrlík, Kevin E. Riley, Peter Politzer, 2011, Journal of molecular modeling.

Comparison of Two Atomic Charge Definitions, as Applied to the Hydrogen Fluoride Molecule

Robert S. Mulliken, Peter Politzer, R. S. Mulliken, 1971 .

Relationships between solute molecular properties and solubility in supercritical carbon dioxide

Peter Politzer, Tore Brinck, Jane S. Murray, 1993 .

Computational characterization of energetic materials

Peter Politzer, M. Edward Grice, Jorge M. Seminario, 2001 .

The electrostatic potential: an overview

Peter Politzer, Jane S. Murray, J. Murray, 2011 .

The complementary roles of molecular surface electrostatic potentials and average local ionization energies with respect to electrophilic processes

Peter Politzer, Jane S. Murray, Monica C. Concha, 2002 .

Properties of atoms in molecules: III. Atomic charges and centers of electronic charge in some heteronuclear diatomic molecules

Peter Politzer, P. Politzer, 1971 .

A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions.

Peter Politzer, Timothy Clark, J. Murray, 2018, Physical chemistry chemical physics : PCCP.

Mathematical modeling and physical reality in noncovalent interactions

Timothy Clark, Peter Politzer, J. Murray, 2015, Journal of Molecular Modeling.

Halogen bonding: the σ-hole

Timothy Clark, Matthias Hennemann, Peter Politzer, 2007 .

Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds

Jindřich Fanfrlík, Kevin E. Riley, Peter Politzer, 2013, Journal of Molecular Modeling.

Definition of the halogen bond (IUPAC Recommendations 2013)

Pierangelo Metrangolo, Giuseppe Resnati, Gautam R. Desiraju, 2013 .

Links between surface electrostatic potentials of energetic molecules, impact sensitivities and C–NO2/N–NO2 bond dissociation energies

Peter Politzer, Jane S. Murray, Monica C. Concha, 2009 .

Reaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction

Paul Geerlings, Peter Politzer, Alejandro Toro-Labbé, 2008 .

The Hellmann-Feynman theorem: a perspective

Peter Politzer, Jane S. Murray, J. Murray, 2018, Journal of Molecular Modeling.

Blue shifts vs red shifts in σ-hole bonding

Pavel Hobza, Peter Politzer, Pat Lane, 2008, Journal of molecular modeling.