P. Politzer

发表

Family-independent relationships between computed molecular surface quantities and solute hydrogen bond acidity/basicity and solute-induced methanol O–H infrared frequency shifts

H. Hagelin, J. Murray, P. Politzer, 1995 .

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

Monica C. Concha, J. Murray, P. Politzer, 2010, Journal of molecular modeling.

An electrostatic interaction correction for improved crystal density prediction

Monica C. Concha, J. Murray, P. Politzer, 2009 .

Relationships between dissociation energies and electrostatic potentials of CNO2 bonds: applications to impact sensitivities

J. Murray, P. Politzer, 1996 .

Halogen bonding: the σ-hole

Timothy Clark, Matthias Hennemann, Peter Politzer, 2007 .

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

Peter Politzer, P. Politzer, 2013 .

Mathematical modeling and physical reality in noncovalent interactions

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

σ-Hole bonding: a physical interpretation.

J. Murray, P. Politzer, T. Clark, 2014, Topics in current chemistry.

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.

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

J. Murray, P. Politzer, 2012, Theoretical Chemistry Accounts.

Trends in σ-hole strengths and interactions of F3MX molecules (M = C, Si, Ge and X = F, Cl, Br, I)

J. Murray, P. Politzer, Ashwini Bundhun, 2013, Journal of Molecular Modeling.

σ-Holes, π-holes and electrostatically-driven interactions

Kevin E. Riley, J. Murray, P. Politzer, 2012, Journal of Molecular Modeling.

Average local ionization energy: A review

J. Murray, P. Politzer, F. A. Bulat, 2010, Journal of molecular modeling.

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

J. Murray, P. Politzer, M. Göbel, 2010 .

σ-hole bonding: molecules containing group VI atoms

J. Murray, P. Politzer, T. Clark, 2007 .

Quantitative Approaches to Solute-Solvent Interactions

J. Murray, P. Politzer, 2006 .

Two potential energetic compounds: Ammonium superoxide and ammonium ozonide

J. Murray, P. Politzer, T. Brinck, 2000 .

Chapter 17 – Molecular dynamics simulation of copper using CHARMM: methodological considerations and initial results

P. Politzer, H. Alper, 1999 .

Statistical analysis of the molecular surface electrostatic potential: an approach to describing noncovalent interactions in condensed phases

J. Murray, P. Politzer, 1998 .

Density Functional Calculations Of Reaction Energetics: Application To Alkyl Azide Decomposition

P. Politzer, P. Lane, 1998 .

ENERGETICS OF AMMONIUM DINITRAMIDE DECOMPOSITION STEPS

Monica C. Concha, P. Politzer, M. Concha, 1998 .

Theoretical analyses of O2/H2O systems under normal and supercritical conditions

J. Murray, P. Politzer, M. Concha, 1994 .

Terms and Conditions for self-archiving Article title : Correct Electrostatic Treatment of Non-Covalent Interactions : The Importance of Polarisation

J. Murray, P. Politzer, T. Clark, 2015 .

Partition coefficients of nitroaromatics expressed in terms of their molecular surface areas and electrostatic potentials

J. Murray, P. Politzer, T. Brinck, 1993 .

Statistically-based interaction indices derived from molecular surface electrostatic potentials: a general interaction properties function (GIPF)

J. Murray, P. Politzer, T. Brinck, 1994 .

Prediction of Aqueous Solvation Free Energies from Properties of Solute Molecular Surface Electrostatic Potentials

J. Murray, P. Politzer, F. Abu-Awwad, 1999 .

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

J. Murray, P. Politzer, 1991 .

Correlations between the solvent hydrogen bond acceptor parameter β and the calculated molecular electrostatic potential

S. Ranganathan, J. Murray, P. Politzer, 1991 .

Variation of parameters in Becke‐3 hybrid exchange‐correlation functional

P. Politzer, F. Abu-Awwad, 2000 .

Energy changes associated with some decomposition steps of 1,3,3-trinitroazetidine. A non-local density functional study

P. Politzer, J. Seminario, 1993 .

Some applications of local density functional theory to the calculation of reaction energetics

J. Murray, P. Politzer, M. Concha, 1993 .

Physics Basis for the Advanced Tokamak Fusion Power Plant ARIES-AT

S. Jardin, C. Kessel, T. Mau, 2003 .

The electrostatic potential: an overview

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

An overview of halogen bonding

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

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

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

Directional Noncovalent Interactions: Repulsion and Dispersion.

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

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

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

Some new energy formulas for atoms and molecules

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

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

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

The ARIES-AT advanced tokamak, Advanced technology fusion power plant

L. L. Lao, H. E. St. John, Mark S. Tillack, 2006 .

Comparison of quantum chemical parameters and Hammett constants in correlating pK(a) values of substituted anilines.

J. Murray, P. Politzer, P. Seybold, 2001, The Journal of organic chemistry.

Computed Heats of Formation of Difluoramine Analogues of RDX and HMX.

P. Politzer, P. Lane, M. E. Grice, 1996 .

Perspectives on the reaction force constant

J. Murray, P. Politzer, P. Jaque, 2013, Journal of Molecular Modeling.

Modern density functional theory: a tool for chemistry

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

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

J. Murray, P. Politzer, T. Brinck, 1993 .

General and Theoretical Aspects of the CX bonds (X = F, Cl, Br, I): Integration of Theory and Experiment

J. Murray, P. Politzer, 2009 .

Prediction of solvation free energies from computed properties of solute molecular surfaces

J. Murray, P. Politzer, Fakher Abu-Awwad, 2000 .

The Molecular Electrostatic Potential: A Tool for Understanding and Predicting Molecular Interaction.

J. Murray, P. Politzer, J. Goldwasser, 1998 .

Use of molecular stoichiometry to estimate vibrational energy

P. Politzer, M. E. Grice, M. Grice, 1995 .

Computational study of the structure of dinitraminic acid, HN(NO2)2, and the energetics of some possible decomposition steps

P. Politzer, J. Seminario, 1993 .

Calculation of molecular geometries and energies by a local density functional approach

P. Politzer, M. Concha, J. Seminario, 1991 .

The Role of Polarization in a Halogen Bond

J. Murray, P. Politzer, T. Clark, 2014 .

Ion Thermal Conductivity in a Helical Toroid

P. Politzer, L. Lidsky, R. Potok, 1980 .

Electrostatic potential–electronic density relationships in atoms

Peter Politzer, P. Politzer, 1980 .

Charge capacities and shell structures of atoms

J. Murray, P. Politzer, M. E. Grice, 1993 .

Electronegativity and the concept of charge capacity

J. Murray, P. Politzer, M. Grodzicki, 1992 .

Relationships between the Energies of Atoms and Molecules and the Electrostatic Potentials at Their Nuclei

P. Politzer, 1981 .

Separation of core and valence regions in atoms

P. Politzer, R. Parr, 1976 .

Core regions in molecules

P. Politzer, J. Reuther, Glenn T. Kasten, 1977 .

A proposed formula for the energy of an atom in a molecule

K. C. Daiker, P. Politzer, P. Trefonas, 1979 .

Observations on the Significance of the Electrostatic Potentials at the Nuclei of Atoms and Molecules

P. Politzer, 1980 .

Directional tendencies of halogen and hydrogen bonds

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

Explicit Inclusion of Polarizing Electric Fields in σ- and π-Hole Interactions.

J. Murray, P. Politzer, T. Clark, 2019, The journal of physical chemistry. A.

Characteristic features of the electrostatic potentials of singly negative monoatomic ions

P. Politzer, K. Sen, 1989 .

Molecular Surfaces, van der Waals Radii and Electrostatic Potentials in Relation to Noncovalent Interactions

J. Murray, P. Politzer, 2009 .

Quantitative treatments of solute/solvent interactions

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

Nitroacetylene: Computed Heats of Formation and Analysis of Reaction Mechanisms with Vinyl Ethers

P. Politzer, M. Concha, P. Lane, 2004 .

Characterization of Surface Electrostatic Potentials of some (5,5) and (n,1) Carbon and Boron/Nitrogen Model Nanotubes

J. Murray, P. Politzer, C. O'connor, 2003 .

Detonation Initiation and Sensitivity in Energetic Compounds: Some Computational Treatments

P. Politzer, H. Alper, 1999 .

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

Pierangelo Metrangolo, Tullio Pilati, Giuseppe Resnati, 2011 .

Power threshold for neutral beam current drive

P. Politzer, G. Porter, 1990 .

Average local ionization energies computed on the surfaces of some strained molecules

J. Murray, P. Politzer, J. Seminario, 1990 .

[1.1.1]Propellane, bicyclo[1.1.1]pentane and the effects of “inverted” carbons

P. Politzer, K. Jayasuriya, 1986 .

The use of bond paths for quantitatively characterizing bond strain

P. Politzer, L. Abrahmsén, P. Sjoberg, 1983 .

Electrostatic potentials of strained systems: nitrocyclopropane

P. Politzer, J. Alster, P. Sjoberg, 1982 .

Physics basis for a spherical torus power plant

S. Jardin, C. Kessel, T. Mau, 1999 .

Physics basis for the advanced tokamak fusion power plant, ARIES-AT

S. Jardin, C. Kessel, T. Mau, 2006 .

Analysis of the reaction force for a gas phase S(N)2 process: CH3Cl + H2O --> CH3OH + HCl.

J. Murray, P. Politzer, M. Concha, 2006, The journal of physical chemistry. A.

Relationship between Measured Diffusion Coefficients and Calculated Molecular Surface Properties

J. Murray, P. Politzer, P. Flodmark, 1996 .

Investigation of Relationships Between Solute Molecule Surface Electrostatic Potentials and Solubilities in Supercritical Fluids

J. Murray, P. Politzer, T. Brinck, 1992 .

Electron cyclotron current drive in DIII-D

G. Giruzzi, R. W. Harvey, C. C. Petty, 1999 .

Electron cyclotron current drive experiments on DIII-D

T. Luce, J. Lohr, P. Politzer, 1990 .

Physics basis for the ARIES-ST power plant

S. Jardin, C. Kessel, T. Mau, 1999, 18th IEEE/NPSS Symposium on Fusion Engineering. Symposium Proceedings (Cat. No.99CH37050).

Plasma physics basis and operations of the ARIES-ST tokamak power plant

S. Jardin, C. Kessel, T. Mau, 1997, 17th IEEE/NPSS Symposium Fusion Engineering (Cat. No.97CH36131).

A class of high εβp equilibria in strongly shaped finite aspect ratio tokamak plasmas

P. Politzer, R. Miller, A. Turnbull, 2003 .

Advances in the Physics Basis of the Hybrid Scenario on DIII-D

J. Kinsey, E. Doyle, T. Osborne, 2008 .

Control of plasma profiles in DIII-D discharges

C. Kessel, M. Wade, J. Ferron, 2006 .

Role of Polarization in Halogen Bonds

J. Murray, P. Politzer, T. Clark, 2014 .

A computational analysis of the bonding in boron trifluoride and boron trichloride and their complexes with ammonia

J. Murray, P. Politzer, T. Brinck, 1993 .

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

J. Murray, P. Politzer, P. Lane, 2010 .

Insights into some Diels-Alder cycloadditions via the electrostatic potential and the reaction force constant

J. Murray, P. Politzer, P. Jaque, 2015 .

The principle of maximum hardness and structural effects of nonbonded interactions in chloronitromethanes

J. Murray, P. Politzer, Laura Macaveiu, 2010 .

Anomalous properties of fluorine

P. Politzer, 1969 .

Some anomalous properties of oxygen and nitrogen

P. Politzer, 1977 .

Anomalous properties of halogen substituents

P. Politzer, J. W. Timberlake, 1972 .

Properties of atoms in molecules. IV. Atomic charges in some linear polyatomic molecules

P. Politzer, P. Reggio, 1972 .

Relationships between atomic chemical potentials, electrostatic potentials, and covalent radii

P. Politzer, R. Parr, D. R. Murphy, 1983 .

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

J. Murray, P. Politzer, P. Lane, 1991 .

Some relations between electronic distribution and electronegativity

H. Weinstein, P. Politzer, 1979 .

Some Observations Concerning Electronic Densities, Electrostatic Potentials and Chemical Potentials

P. Politzer, B. Zilles, 1984 .

Electrostatic potentials of some dibenzo-p-dioxins in relation to their biological activities

J. Murray, P. Politzer, 1987 .

On the validity of the core-point-charge approximation for inner subshells of atoms

K. C. Daiker, P. Politzer, 1973 .

Properties of atoms in molecules. a proposed method for calculating the extent of distortion of an atom

P. Politzer, J. D. Elliott, B. Meroney, 1973 .

Surface local ionization energies and electrostatic potentials of the conjugate bases of a series of cyclic hydrocarbons in relation to their aqueous acidities

J. Murray, P. Politzer, T. Brinck, 1991 .

A relationship between experimentally determined pKas and molecular surface ionization energies for some azines and azoles

J. Murray, P. Politzer, T. Brinck, 1991 .

Electrostatic potentials of amine nitrogens as a measure of the total electron-attracting tendencies of substituents

J. Murray, P. Politzer, 1988 .

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

J. Murray, P. Politzer, K. Jayasuriya, 1986 .

Nonlocal density functional calculation of gas phase heats of formation

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

Computational Characterization of Two Di-1,2,3,4- tetrazine Tetraoxides, DTTO and iso-DTTO, as Potential Energetic Compounds

J. Murray, P. Politzer, P. Lane, 2013 .

σ‐Hole bonding and hydrogen bonding: Competitive interactions

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

Molecular surface electrostatic potentials of anticonvulsant drugs

J. Murray, P. Politzer, L. C. Wilson, 1998 .

Applications of calculated local surface ionization energies to chemical reactivity

J. Murray, P. Politzer, T. Brinck, 1992 .

Some anomalous properties of oxygen and nitrogen

P. Politzer, 1977 .

X-NO2 rotational energy barriers : local density functional calculations

J. Murray, P. Politzer, M. E. Grice, 1993 .

Energy barriers of symmetry‐forbidden reactions: Local density functional calculations

P. Politzer, J. Seminario, M. Grodzicki, 1991 .

Blue shifts vs red shifts in σ-hole bonding

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

Molecular surface electrostatic potentials and anesthetic activity

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

σ-Holes vs. Buildups of Electronic Density on the Extensions of Bonds to Halogen Atoms

J. Murray, P. Politzer, 2019, Inorganics.

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 .

Driving and retarding forces in a chemical reaction

J. Murray, P. Politzer, P. Jaque, 2014, Journal of Molecular Modeling.

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

J. Murray, P. Politzer, A. Toro‐Labbé, 2009, Journal of molecular modeling.

THEORETICAL ALTERNATIVES TO LINEAR SOLVATION ENERGY RELATIONSHIPS

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

Calculated structures and relative stabilities of furoxan, some 1,2‐dinitrosoethylenes and other isomers

P. Politzer, M. Concha, J. Seminario, 1992 .

Ohmic ignition of an elongated tokamak

P. Politzer, R. Harvey, M. Chu, 1985 .

Confinement physics of H-mode discharges in DIII-D

L. L. Lao, H. E. St. John, J. B. Lister, 1989 .

Ideal MHD properties of an ellipsoidal shell tokamak

P. Politzer, T. Ohkawa, A. Turnbull, 1991 .

GA – A 27072 CONTRIBUTIONS OF ELECTRON CYCLOTRON WAVES TO PERFORMANCE IN ADVANCED REGIMES ON DIII-D by

G. Staebler, E. Doyle, T. Rhodes, 2011 .

Contributions of Electron Cyclotron Waves to Performance in Advanced Regimes on DIII‐D

G. Staebler, E. Doyle, T. Luce, 2011 .

Drift Instability in Collisionless Alkali Metal Plasmas

P. Politzer, 1969 .

Collisional Drift Waves—Identification, Stabilization, and Enhanced Plasma Transport

T. K. Chu, P. Politzer, H. Hendel, 1968 .

Plasma turbulence in the vicinity of a magnetic neutral line

P. Politzer, D. Overskei, 1976 .

Suppression of an instability by the introduction of external turbulence

P. Politzer, A. Hershcovitch, 1979 .

Stability boundaries and development of the ITER baseline scenario

E. Doyle, T. Luce, J. Ferron, 2012 .

MOLECULAR PROPERTIES OF THE CHLORINATED ETHYLENES AND THEIR EPOXIDE METABOLITES *

P. Politzer, I. R. Politzer, Peter Trefonas Iii, 1981, Annals of the New York Academy of Sciences.

The maintenance of good wall conditions and high performance operation on DIII-D over extended periods without boronization

M. Wade, A. Hyatt, P. Politzer, 2009 .

σ‐holes and π‐holes: Similarities and differences

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

Analysis of the charge distributions in molecules of the types XCCH and XCN

P. Politzer, S. D. Kasten, 1976 .

Partition Coefficients of Nitroaromatics Expressed in Terms of Their Molecular Surface Areas and Electrostatic Potentials

J. Murray, P. Politzer, T. Brinck, 1993 .

Basis for the Advanced Tokamak Fusion Power Plant ARIES-AT by

S. Jardin, C. Kessel, T. Mau, 2003 .

Advanced tokamak profile evolution in DIII-D

L. L. Lao, H. E. St. John, Douglas McCune, 2003 .

PROGRESS TOWARD FULLY NONINDUCTIVE, HIGH BETA DISCHARGES IN DIII-D

Wade, C. Kessel, T. Petrie, 2003 .

GA – A 24350 PROGRESS TOWARD FULLY NONINDUCTIVE , HIGH BETA DISCHARGES IN DIII – D by

C. Kessel, T. Petrie, R. Budny, 2003 .

The design of the Tokamak Physics Experiment (TPX)

W. L. Barr, D. N. Hill, S. J. Chen, 1993 .

Modification of the current profile in DIII-D by off-axis electron cyclotron current drive

T. Luce, J. Lohr, P. Politzer, 1999 .

Optimization of DIII-D advanced tokamak discharges with respect to the β limita)

C. M. Greenfield, M. R. Wade, T. A. Casper, 2005 .

LONG-PULSE, HIGH-PERFORMANCE DISCHARGES IN THE DIII-D TOKAMAK

L. L. Lao, A. M. Garofalo, E. J. Strait, 2000 .

Advanced tokamak research in DIII-D

L. L. Lao, A. M. Garofalo, E. J. Strait, 2004 .

Optimizing stability, transport, and divertor operation through plasma shaping for steady-state scenario development in DIII-D

A. D. Turnbull, C. D. Challis, T. L. Rhodes, 2009 .

Progress toward fully noninductive, high beta conditions in DIII-D

L. L. Lao, H. E. St. John, A. M. Garofalo, 2005 .

Progress toward long-pulse high-performance Advanced Tokamak discharges on the DIII-D tokamak

L. L. Lao, A. M. Garofalo, E. J. Strait, 2001 .

Development of a tokamak plasma optimized for stability and confinement

P. Politzer, 1995 .

GA – A 23513 LONG-PULSE , HIGH-PERFORMANCE DISCHARGES IN THE DIII – D TOKAMAK

J. Kinsey, L. Lao, E. Doyle, 2000 .

A comparison of sawtooth oscillations in bean and oval shaped plasmas

L. Lao, T. Osborne, T. Rhodes, 2006 .

Electronic Density Distribution in Lithium Hydride

P. Politzer, R. E. Brown, 1966 .

Sensitivity of Transport and Stability to the Current Profile in Steady-state Scenario Plasmas in DIII-D

T. Luce, J. Ferron, C. Holcomb, 2012 .

Epoxide—Nucleophile interactions: Acid‐catalyzed reaction of ethylene oxide with water

K. C. Daiker, P. Politzer, Vernon M. Estes, 2009 .

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

P. Politzer, I. Elminyawi, P. Lane, 1989 .

Calculated properties of some possible vinyl chloride metabolites

P. Politzer, T. Proctor, 1982 .

The conceptual power of the Hellmann–Feynman theorem

J. Murray, P. Politzer, 2022, Structural Chemistry.

Energetics of Aluminum Combustion

P. Politzer, A. Lane, M. E. Grice, 2001 .

GA – A 26899 EXPERIMENT AND MODELING OF ITER DEMONSTRATION DISCHARGES IN THE DIII-D TOKAMAK

L. Lao, E. Doyle, T. Osborne, 2010 .

Molecular Electrostatic Potentials

J. Murray, P. Politzer, 2004 .

Computational study of the nitrogen-nitro rotational energy barriers in some aliphatic and alicyclic nitramines

J. Murray, P. Politzer, P. Redfern, 1991 .

Computational evaluation and comparison of some nitramine properties

S. Ranganathan, N. Sukumar, P. Politzer, 1988 .

Atoms do exist in molecules: analysis using electrostatic potentials at nuclei

J. Murray, P. Politzer, 2022, Molecular Physics.

Average local ionization energies: Significance and applications

J. Murray, P. Politzer, 1998 .

Experiment and Modeling of ITER Demonstration Discharges in the DIII-D Tokamak

L. L. Lao, P. B. Snyder, P. A. Politzer, 2011 .

C−H and C−NO2 Dissociation Energies in Some Azines and Nitroazines

J. Murray, P. Politzer, M. Concha, 1998 .

Computational Study of the N‐NO2 Rotational Energy Barriers in Some Aliphatic and Alicyclic Nitramines.

J. Murray, P. Politzer, P. Redfern, 1992 .

A Computational Analysis of the Structural Features and Reactive Behavior of Some Heterocyclic Aromatic N-Oxides

J. Murray, P. Politzer, P. Lane, 1992 .

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

Pierangelo Metrangolo, Tullio Pilati, Giuseppe Resnati, 2011 .

Energetics of HF Elimination and N-F Bond Cleavage in Some Difluoramines and Gem-Nitro/Difluoramines.

P. Politzer, P. Lane, M. E. Grice, 1996 .

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

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

The role of hydrogen bonding in some diol epoxides

K. C. Daiker, P. Politzer, Vernon M. Estes, 2009 .

An Analysis of the Reactivities of Epoxide Rings in Some Cyclic Hydrocarbons

P. Politzer, P. Trefonas, 1980 .

The Catalytic Effect of Hydrogen Bonding Upon Epoxide Ring-Opening

P. Politzer, Vernon M. Estes, 1979 .

Electronegativity and Average Local Ionization Energy

J. Murray, P. Politzer, M. E. Grice, 2005 .

Some Exact Energy Relationships

P. Politzer, 2003 .

Electronegativities, electrostatic potentials and covalent radii

J. Murray, P. Politzer, M. E. Grice, 2001 .

Relationships of electrostatic potentials to intrinsic molecular properties

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

Molecular electrostatic potentials as indicators of covalent radii

John J. M. Wiener, J. Murray, P. Politzer, 1996 .

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

Peter Politzer, P. Politzer, 1987 .

Some energy formulas within the approximation of zero chemical potential

P. Politzer, 1984 .

The Hellmann-Feynman theorem: a perspective

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

Electronegativity—a perspective

J. Murray, P. Politzer, 2018, Journal of Molecular Modeling.

An Occam’s razor approach to chemical hardness: lex parsimoniae

J. Murray, P. Politzer, 2018, Journal of Molecular Modeling.

An Operational Definition of Relative Hardness

Monica C. Concha, J. Murray, P. Politzer, 2007 .

Chapter 8 The average local ionization energy: concepts and applications

J. Murray, P. Politzer, 2007 .

Chapter 3 Charge delocalization in (n, 0) model carbon nanotubes

Monica C. Concha, J. Murray, P. Politzer, 2007 .

The Remarkable Capacities of (6,0) Carbon and Carbon/Boron/Nitrogen Model Nanotubes for Transmission of Electronic Effects

Monica C. Concha, J. Murray, P. Politzer, 2007 .

Computational determination of the relative polarizabilities of molecular components

J. Murray, P. Politzer, Ping Jin, 2006 .

Local ionization energy and local polarizability

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

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 .

Comparison of density functional and Hartree–Fock average local ionization energies on molecular surfaces

J. Murray, P. Politzer, Fakher Abu-Awwad, 1998 .

Molecular surface electrostatic potentials and local ionization energies of Group V–VII hydrides and their anions: Relationships for aqueous and gas-phase acidities

J. Murray, P. Politzer, T. Brinck, 1993 .

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

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

Radial behavior of the average local ionization energies of atoms

S. Ranganathan, J. Murray, P. Politzer, 1991 .

Relationships between the aqueous acidities of some carbon, oxygen, and nitrogen acids and the calculated surface local ionization energies of their conjugate bases

J. Murray, P. Politzer, T. Brinck, 1991 .

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

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

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

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

Correct electrostatic treatment of noncovalent interactions: the importance of polarization

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

Quantitative Analyses of Molecular Surface Electrostatic Potentials in Relation to Hydrogen Bonding and Co-Crystallization

J. Murray, P. Politzer, 2015 .

Average local ionization energies: Significance and applications

J. Murray, P. Politzer, 1998 .

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

Peter Politzer, P. Politzer, 1971 .

A computational study of some nitrofluoromethanes

P. Politzer, P. Lane, 1990 .

Molecular electrostatic potentials: an effective tool for the elucidation of biochemical phenomena.

P. Politzer, P Politzer, P R Laurence, 1985, Environmental health perspectives.

N-Oxides of Polyazoles and Polyazines

J. Murray, P. Politzer, 2019, PATAI'S Chemistry of Functional Groups.

Computational analysis of polyazoles and their N-oxides

J. Murray, P. Politzer, 2017, Structural Chemistry.

Some interesting aspects of N-oxides

J. Murray, P. Politzer, P. Lane, 2014 .

Computational analysis of relative stabilities of polyazine N-oxides

J. Murray, P. Politzer, P. Lane, 2013, Structural Chemistry.

Chapter 1 – Sensitivity Correlations

J. Murray, P. Politzer, 2003 .

Computational characterization of nucleotide bases: Molecular surface electrostatic potentials and local ionization energies, and local polarization energies

J. Murray, P. Politzer, P. Lebreton, 2001 .

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

J. Murray, P. Politzer, J. Seminario, 1992 .

Electrostatic potentials on the molecular surfaces of cyclic ureides

J. Murray, P. Politzer, T. Brinck, 1991 .

The use of the electrostatic potential at the molecular surface in recognition interactions: dibenzo-p-dioxins and related systems.

J. Murray, P. Politzer, T. Brinck, 1990, Journal of molecular graphics.

A COMPUTATIONAL STUDY OF THE STRUCTURES AND ELECTROSTATIC POTENTIALS OF SOME AZINES AND NITROAZINES

J. Murray, P. Politzer, J. Seminario, 1989 .

Calculated structures and electrostatic potentials of some 1,4-dioxazines and 1,4-dioxadiazines

J. Murray, P. Politzer, 1988 .

An examination of some effects of OH rotation in phenol and p-nitrophenol

N. Sukumar, P. Politzer, 1988 .

Electrostatic potentials and relative bond strengths of some nitro- and nitrosoacetylene derivatives

P. Politzer, R. Bar-Adon, 1987 .

Examination of some effects of NO2 rotation in nitrobenzene

P. Politzer, P. Lane, K. Jayasuriya, 1987 .

The aromatic CNO2 bond as a site for nucleophilic attack

P. Politzer, L. Abrahmsén, P. Sjoberg, 1984 .

Effects of amino and nitro substituents upon the electrostatic potential of an aromatic ring

P. Politzer, L. Abrahmsén, P. Sjöberg, 1984 .

Electrostatic potential as a measure of gas phase carbocation stability

J. Murray, P. Politzer, T. Brinck, 2006 .

Simultaneous σ-hole and hydrogen bonding by sulfur- and selenium-containing heterocycles

J. Murray, P. Politzer, P. Lane, 2008 .

High Performance, Low Sensitivity: The Impossible (or Possible) Dream?

J. Murray, P. Politzer, 2017 .

High Performance, Low Sensitivity: Conflicting or Compatible?

J. Murray, P. Politzer, 2016 .

Some molecular/crystalline factors that affect the sensitivities of energetic materials: molecular surface electrostatic potentials, lattice free space and maximum heat of detonation per unit volume

J. Murray, P. Politzer, 2015, Journal of Molecular Modeling.

Impact sensitivity and crystal lattice compressibility/free space

J. Murray, P. Politzer, 2014, Journal of Molecular Modeling.

Detonation Performance and Sensitivity

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

A computational analysis of some diaryl ureas in relation to their observed crystalline hydrogen bonding patterns

J. Murray, P. Politzer, M. E. Grice, 1991 .

Computational Investigation of Amine Complexes of 2,4,6-Trinitrotoluene

J. Murray, P. Politzer, M. Concha, 2009 .

Spectroscopic substituent constants for ligands

R. C. Stewart, P. Politzer, L. Marzilli, 1975 .

Density functional analysis of a decomposition of 4‐nitro‐1,2,3‐triazole through the evolution of N2

P. Politzer, J. Seminario, M. E. Grice, 1997 .

SPECTROSCOPIC SUBSTITUENTS CONSTANTS FOR LIGANDS

R. C. Stewart, P. Politzer, L. Marzilli, 1975 .

Electronic density distribution in nitric oxide

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

Structures and molecular surface electrostatic potentials of high-density C, N, H systems

J. Murray, P. Politzer, P. Lane, 1996 .

Computational Determination of Heats of Formation of Energetic Compounds

J. Murray, P. Politzer, M. E. Grice, 1995 .

Density functional study of amine sensitization of nitromethane

P. Politzer, J. Seminario, A. Zacarías, 1996 .

Definition of the halogen bond (IUPAC Recommendations 2013)

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

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.

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.

Cyanine dyes: synergistic action of hydrogen, halogen and chalcogen bonds allows discrete I42− anions in crystals

J. Murray, P. Politzer, T. Pilati, 2018 .

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.

Why are dimethyl sulfoxide and dimethyl sulfone such good solvents?

J. Murray, P. Politzer, T. Clark, 2008, Journal of molecular modeling.

The synthesis and binding properties of nano-scale hydrophobic pockets

Monica C. Concha, P. Politzer, M. Concha, 2002 .

Close contacts and noncovalent interactions in crystals.

J. Murray, P. Politzer, G. Resnati, 2017, Faraday discussions.

σ-Hole Interactions: Perspectives and Misconceptions

J. Murray, P. Politzer, 2017 .

Molecular electrostatic potentials and noncovalent interactions

J. Murray, P. Politzer, 2017 .

Density-Functional and ab initio computational studies of palladium clusters

P. Politzer, M. Concha, J. Seminario, 1993 .

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 .

The Cr2 molecule: some perspectives

J. Murray, P. Politzer, C. O'connor, 1999 .

Electrostatic Potentials: Chemical Applications

J. Murray, P. Politzer, 2002 .

Anomalous stabilizing and destabilizing effects in some cyclic π-electron systems

J. Murray, P. Politzer, J. Seminario, 1993 .

A Unified View of Halogen Bonding, Hydrogen Bonding and Other σ-Hole Interactions

J. Murray, P. Politzer, 2015 .

σ-Hole Interactions Involving a Group 7 Metal: Close Contacts in Neutral and Anionic Rhenium Derivatives

J. Murray, P. Politzer, G. Resnati, 2022, Crystal Growth & Design.

σ-Hole Interactions of Covalently-Bonded Nitrogen, Phosphorus and Arsenic: A Survey of Crystal Structures

J. Murray, P. Politzer, S. Zarić, 2014 .

σ-Holes and Si···N intramolecular interactions

J. Murray, P. Politzer, 2019, Journal of Molecular Modeling.

Factors affecting the strengths of σ-hole electrostatic potentials

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

Halogen bonding: an interim discussion.

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

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

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

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

J. Murray, P. Politzer, M. Concha, 2011, Journal of molecular modeling.

Can Counter-Intuitive Halogen Bonding Be Coulombic?

J. Murray, P. Politzer, 2021, Chemphyschem : a European journal of chemical physics and physical chemistry.

The use and misuse of van der Waals radii

J. Murray, P. Politzer, 2021, Structural Chemistry.

The σ-hole revisited.

J. Murray, P. Politzer, T. Clark, 2017, Physical chemistry chemical physics : PCCP.

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..

Expansion of the σ-hole concept

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

Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts

J. Murray, P. Politzer, G. Cavallo, 2017, IUCrJ.

Molecular electrostatic potentials-II: Mechanistic aspects of electrophilic interactions of some five-membered heterocycles

H. Weinstein, P. Politzer, 1975 .

An investigation of the high-frequency form of carbon monoxide chemisorbed on nickel oxide

P. Politzer, S. D. Kasten, 1973 .

Fluorination promotes chalcogen bonding in crystalline solids

J. Murray, P. Politzer, P. Metrangolo, 2017 .

Computational approaches to the identification of suspect toxic molecules.

P. Politzer, P Politzer, 1988, Toxicology letters.

Polarization-induced σ-holes and hydrogen bonding

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

Characterization of aromatic hydrocarbons by means of average local ionization energies on their molecular surfaces

J. Murray, P. Politzer, F. Abu-Awwad, 2000 .

Computational prediction of standard gas, liquid, and solid-phase heats of formation and heats of vaporization and sublimation

Monica C. Concha, P. Politzer, M. Concha, 2005 .

Chapter 9 - Computational approaches to heats of formation

Monica C. Concha, P. Politzer, M. Concha, 2003 .

Computational characterization of energetic materials

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

Energetics of ammonium perchlorate decomposition steps

P. Politzer, P. Lane, 1998 .

A misconception concerning the electronic density distribution of an atom

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

Molecular dynamics characterization of void defects in crystalline (1,3,5-trinitro-1,3,5-triazacyclohexane).

J. Murray, P. Politzer, Sylke Boyd, 2009, The Journal of chemical physics.

Nonreactive molecular dynamics force field for crystalline hexahydro-1,3,5-trinitro-1,3,5 triazine.

P. Politzer, Sylke Boyd, M. Gravelle, 2006, The Journal of chemical physics.

Density functional study of dimers of dimethylnitramine

J. Murray, P. Politzer, M. Concha, 2000 .

CBS-QB3 determination of enthalpy and free energy changes at normal and elevated temperatures

Monica C. Concha, P. Politzer, M. Concha, 2000 .

Kohn–Sham studies of oxygen systems

P. Politzer, P. Lane, 2000 .

Computational Determination of the Energetics of Boron and Aluminum Combustion Reactions

P. Politzer, M. Concha, P. Lane, 2005 .

Properties of atoms in molecules. V. Easy procedure for estimating atomic charges from calculated core-electron energies

P. Politzer, Alfred. Politzer, 1973 .

Computational analysis of the reactive properties of some nitrosoaromatic molecules

P. Politzer, R. Bar-Adon, 1987 .

Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in Diels-Alder reactions.

J. Murray, P. Politzer, L. Domingo, 2014, Physical chemistry chemical physics : PCCP.

The reaction force constant as an indicator of synchronicity/nonsynchronicity in [4+2] cycloaddition processes.

J. Murray, P. Politzer, P. Pérez, 2013, Physical chemistry chemical physics : PCCP.

Molecular Electrostatic Potentials and Chemical Reactivity

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

The π-Fluoro Effect: An Empirical Use of Atomic Electrostatic Potentials

P. Politzer, J. F. Liebman, David C. Rosen, 1981 .

The effect of an epoxide–nucleophile reaction upon hydrogen bonding involving the nucleophile

P. Politzer, J. Bauer, 1984 .

Molecular electrostatic potentials. Mechanistic aspects of electrophilic attack on furan

K. C. Daiker, P. Politzer, R. Donnelly, 1973 .

Density functional study of the structure and some decomposition reactions of the dinitramide anion N(NO2)2

Monica C. Concha, P. Politzer, M. Concha, 1993 .

A comparative analysis of the electrostatic potentials of some polycyclic aromatic hydrocarbons

K. C. Daiker, P. Politzer, 2009 .

Molecular electrostatic potentials: a new approach to the study of the metabolic and carcinogenic activities of hydrocarbons.

K. C. Daiker, P. Politzer, R. Donnelly, 1976, Cancer letters.

Molecular electrostatic potentials. Negative potentials associated with some methyl and methylene groups

K. C. Daiker, P. Politzer, 1975 .

Relationships of molecular surface electrostatic potentials to some macroscopic properties

J. Murray, P. Politzer, T. Brinck, 1996 .

Reaction energetics of tetrahedrane and other hydrocarbons: Ab initio and density functional treatments

P. Politzer, J. Seminario, M. Castro, 1996 .

The effects of water on hydrogen bonding in a formamide-ammonia complex

J. Murray, P. Politzer, 1987 .

A look at bonds and bonding

J. Murray, P. Politzer, 2019, Structural Chemistry.

COMPARATIVE COMPUTATIONAL ANALYSIS OF SOME NITRAMINE AND DIFLUORAMINE STRUCTURES, DISSOCIATION ENERGIES AND HEATS OF FORMATION

P. Politzer, M. Concha, P. Redfern, 1995 .

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.

Comparison of various density functional methods for computing bond dissociation energies

John J. M. Wiener, P. Politzer, 1998 .

Computational Determination of Nitroaromatic Solid Phase Heats of Formation

Monica C. Concha, P. Politzer, M. Concha, 2004 .

Revisiting the seemingly straightforward hydrogen cyanide/hydrogen isocyanide isomerisation

J. Murray, P. Politzer, A. Toro‐Labbé, 2014 .

Electron affinities of atoms

P. Politzer, 1968 .

Properties of some possible intermediate stages in the nitration of benzene and toluene

P. Politzer, P. Sjöberg, K. Jayasuriya, 1985 .

Calculation of proton affinities with the integral Hellmann-Feynman theorem

K. C. Daiker, P. Politzer, 1978 .

Relationships between solute molecular properties and solubility in supercritical carbon dioxide

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

Electrostatic potential analysis of the π regions of some naphthalene derivatives

J. Murray, P. Politzer, P. Lane, 1990 .

Computational characterization of surfaces of model graphene systems

J. Murray, P. Politzer, C. O'connor, 2001 .

A density functional/molecular dynamics study of the structure of liquid nitromethane

P. Politzer, M. Concha, J. Seminario, 1994 .

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

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

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 .

Bond Orders of Homonuclear Diatomic Molecules

Peter Politzer, P. Politzer, 1969 .

Effect of the amine group on relative bond strengths in cubane and azacubanes

J. Murray, P. Politzer, J. Seminario, 1991 .

Electrostatic potentials of strained systems: cubane, homocubane, and bishomocubane

P. Politzer, L. Abrahmsén, L. Domelsmith, 1984 .

Nitrogen Catenation: Polyazoles and Polyazines

J. Murray, P. Politzer, 2017 .

Heats of formation, structures and relative stabilities of some tetraazapentalene-related molecules

P. Politzer, M. E. Grice, 1995 .

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

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

Calculated structures, relative energies and electrostatic potentials of some tetraaza cyclic systems

P. Politzer, J. Seminario, 1990 .

Some effects of amine substituents in strained hydrocarbons

P. Politzer, K. Jayasuriya, B. Zilles, 1985 .

Bond-order-bond-energy correlations

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

The distribution of the pi electronic charge of the carbon—carbon triple bond

P. Politzer, R. Harris, 1971 .

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

P. Politzer, Fakher Abu-Awwad, 1998 .

Polarizability and volume

J. Murray, P. Politzer, T. Brinck, 1993 .

Molecular Electrostatic Potentials: Significance and Applications

J. Murray, P. Politzer, 2021, Chemical Reactivity in Confined Systems.

The π-hole revisited.

J. Murray, P. Politzer, T. Clark, 2021, Physical chemistry chemical physics : PCCP.

The many faces of fluorine: Some noncovalent interactions of fluorine compounds

J. Murray, P. Politzer, P. Seybold, 2021 .

Interaction and Polarization Energy Relationships in σ-Hole and π-Hole Bonding

J. Murray, P. Politzer, 2020, Crystals.

Hydrogen Bonding: A Coulombic σ-Hole Interaction

J. Murray, P. Politzer, 2019, Journal of the Indian Institute of Science.

Electrostatics and Polarization in σ- and π-Hole Noncovalent Interactions: An Overview.

J. Murray, P. Politzer, 2019, Chemphyschem : a European journal of chemical physics and physical chemistry.

An Overview of Strengths and Directionalities of Noncovalent Interactions: σ-Holes and π-Holes

J. Murray, P. Politzer, 2019, Crystals.

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

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

The role of ‘Excluded’ electronic charge in noncovalent interactions

J. Murray, P. Politzer, P. Lane, 2018, Molecular Physics.

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..

Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies.

J. Murray, P. Politzer, J. Andrić, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

Electrostatic Potentials, Intralattice Attractive Forces and Crystal Densities of Nitrogen-Rich C,H,N,O Salts

J. Murray, P. Politzer, P. Lane, 2016 .

Enthalpy and entropy factors in gas phase halogen bonding: compensation and competition

J. Murray, P. Politzer, 2013 .

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.

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

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

A predicted new type of directional noncovalent interaction

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

Properties of atoms in molecules

Peter Politzer, P. Politzer, 1971 .

Approximate radii for singly negative ions of 3d, 4d, and 5d metal atoms

P. Politzer, K. Sen, 1989 .

Z‐transition state calculations of energy changes and electrostatic potentials in isoelectronic atoms and molecules

P. Politzer, J. Seminario, K. Sen, 1989 .

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

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

Some reactive properties of chlorooxirane, a likely carcinogenic metabolite of vinyl chloride

P. Politzer, P. R. Laurence, 1984 .

Computational Investigation of the Structures and Relative Stabilities of Amino/Nitro Derivatives of Ethylene

J. Murray, P. Politzer, M. Concha, 1998 .

Some Perspectives on Estimating Detonation Properties of C, H, N, O Compounds

J. Murray, P. Politzer, 2011 .

Calculation of heats of sublimation and solid phase heats of formation

J. Murray, P. Politzer, M. E. Grice, 1997 .

Chlorotrinitromethane and its exceptionally short carbon–chlorine bond

J. Murray, P. Politzer, M. Göbel, 2009, Nature Chemistry.

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

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

Ab initio study of rotation about the Si

J. Murray, P. Politzer, 1988 .

Tricyclic polyazine n-oxides as proposed energetic compounds

J. Murray, P. Politzer, P. Lane, 2013 .

Relationships between impact sensitivities and molecular surface electrostatic potentials of nitroaromatic and nitroheterocyclic molecules

J. Murray, P. Politzer, P. Lane, 1995 .

Are HOMO–LUMO gaps reliable indicators of explosive impact sensitivity?

J. Murray, P. Politzer, 2021, Journal of Molecular Modeling.

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

Monica C. Concha, J. Murray, P. Politzer, 2005, Journal of molecular modeling.

Density Functional Tight-Binding Studies of Carbon Nanotube Structures

J. Murray, P. Politzer, C. O'connor, 2003 .

A general model for the solubilities of gases in liquids

J. Murray, P. Politzer, P. Seybold, 2020, Journal of Molecular Modeling.

The Local Ionization Energy as a Guide to Site Reactivities on Graphenes

J. Murray, P. Politzer, Z. P. Shields, 2014 .

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

Monica C. Concha, J. Murray, P. Politzer, 2005, Journal of Molecular Modeling.

Determination of noncovalent interaction energies from electronic densities.

P. Politzer, Yuguang Ma, 2004, The Journal of chemical physics.

The conceptual power of the Hellmann–Feynman theorem

J. Murray, P. Politzer, 2022, Structural Chemistry.

Polar properties of carbon monoxide

P. Politzer, C. W. Kammeyer, J. Bauer, 1981 .

Perspectives on the reaction force

J. Murray, P. Politzer, A. Toro‐Labbé, 2012 .

Reaction Force and Its Link to Diabatic Analysis: A Unifying Approach to Analyzing Chemical Reactions

J. Murray, P. Politzer, A. Toro‐Labbé, 2010 .

Collisional Effects in Plasmas-Drift-Wave Experiments and Interpretation

P. Politzer, B. Coppi, F. Perkins, 1967 .

Chemical carcinogens : activation mechanisms, structural and electronic factors, and reactivity

P. Politzer, F. Martin, 1988 .

ANOMALOUS ENERGY EFFECTS ASSOCIATED WITH THE PRESENCE OF AZA NITROGENS AND NITRO SUBSTITUENTS IN SOME STRAINED SYSTEMS

J. Murray, P. Politzer, J. Seminario, 1990 .

Atomic and molecular energies as functionals of the electrostatic potential

P. Politzer, 2004 .

Some approximate energy relationships for ground and excited states of diatomic molecules and molecular ions

P. Politzer, 1978 .

Analysis of the stabilization of the drift‐cone mode by the injection of rf power

P. Politzer, A. Hershcovitch, 1979 .

Structural Analysis of Hydroxylamines, Oximes and Hydroxamic Acids: Trends and Patterns

J. Murray, P. Politzer, 2010 .

Advanced tokamak physics in DIII-D

T. Petrie, J. Kinsey, G. Staebler, 2000 .

The reaction force and the transition region of a reaction

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

Some Perspectives on Sensitivity to Initiation of Detonation

J. Murray, P. Politzer, 2014 .

Effects of strongly electron-attracting components on molecular surface electrostatic potentials: application to predicting impact sensitivities of energetic molecules

J. Murray, P. Politzer, P. Lane, 1998 .

Evolution of high βp plasmas with improved stability and confinement

C. Forest, L. Lao, P. Gohil, 1994 .

A comparative analysis of the electrostatic potentials of some structural analogues of 2,3,7,8‐tetrachlorodibenzo‐p‐dioxin and of related aromatic systems

J. Murray, P. Politzer, P. Evans, 1990 .

An Analysis of Molecular Electrostatic Potentials Obtained by a Local Density Functional Approach

Monica C. Concha, J. Murray, P. Politzer, 1992 .

Calculated structures and electrostatic potentials of some monocyclic unsaturated dioxins

J. Murray, P. Politzer, 1988 .

A relationship between impact sensitivity and the electrostatic potentials at the midpoints of CNO2 bonds in nitroaromatics

J. Murray, P. Politzer, P. Lane, 1990 .

Molecular Dynamics Simulations of Energetic Solids

P. Politzer, Sylke Boyd, 2002 .

Computed molecular surface electrostatic potentials of the nonionic and zwitterionic forms of glycine, histidine, and tetracycline

J. Murray, P. Politzer, Z. Peralta-Inga, 2000 .

Molecular dynamics simulation of the temperature-dependent behavior of solid copper

P. Politzer, H. Alper, 1999 .

Density functional studies of decomposition processes of energetic molecules

P. Politzer, J. Seminario, M. E. Grice, 1994 .

Computational prediction of relative group polarizabilities

J. Murray, P. Politzer, T. Brinck, 2003 .

Atomic polarizability, volume and ionization energy

J. Murray, P. Politzer, Ping Jin, 2002 .

Halogenated hydrocarbon epoxides: Factors underlying biological activity

P. Politzer, P. R. Laurence, 1984 .

Tetrel and Pnictogen Bonds Complement Hydrogen and Halogen Bonds in Framing the Interactional Landscape of Barbituric Acids

J. Murray, P. Politzer, G. Resnati, 2020, Crystal Growth & Design.

A computational analysis of the electrostatic potentials and relative bond strengths of hydrazine and some of its 1,1-dimethyl derivatives

S. Ranganathan, N. Sukumar, J. Murray, 1990 .

Structure-Sensitivity Relationships in Energetic Compounds

J. Murray, P. Politzer, 1990 .

Oxatriazoles: Potential Frameworks for Energetic Compounds?

J. Murray, P. Politzer, 2021 .

The Kamlet‐Jacobs Parameter φ: A Measure of Intrinsic Detonation Potential

J. Murray, P. Politzer, 2019, Propellants, Explosives, Pyrotechnics.

Nitro Groups vs. N-Oxide Linkages: Effects Upon Some Key Determinants of Detonation Performance

J. Murray, P. Politzer, 2017 .

Perspectives on the crystal densities and packing coefficients of explosive compounds

J. Murray, P. Politzer, 2016, Structural Chemistry.

Impact sensitivity and the maximum heat of detonation

J. Murray, P. Politzer, 2015, Journal of Molecular Modeling.

The Role of Product Composition in Determining Detonation Velocity and Detonation Pressure

J. Murray, P. Politzer, 2014 .

Computational Characterization of a Potential Energetic Compound: 1,3,5,7-Tetranitro-2,4,6,8-tetraazacubane

J. Murray, P. Politzer, P. Lane, 2011 .

An improved approximate energy formula for molecules

P. Politzer, 1979 .

Some approximate energy relationships for molecules

P. Politzer, 1976 .

Energy differences from electrostatic potentials at nuclei

P. Politzer, M. Levy, 1987 .

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

J. Murray, P. Politzer, M. Göbel, 2009 .

Current ramps in tokamaks: from present experiments to ITER scenarios

Massimiliano Mattei, R. R. Khayrutdinov, V. E. Lukash, 2011 .

Hybrid Scenario Development in DIII-D

T. C. Luce, M. R. Wade, A. C. C. Sips, 2005 .

High performance stationary discharges in the DIII-D tokamak

M. R. Wade, A. C. C. Sips, A. W. Hyatt, 2004 .

Feasibility Study of a Compact Ignition Tokamak Based upon GyroBohm Scaling Physics

Peter A. Politzer, Clement Wong, R. L. Haye, 2003 .

Optimized profiles for improved confinement and stability in the DIII-D tokamak

L. L. Lao, H. E. St. John, E. J. Strait, 1994 .

Electronic Density Approaches to the Energetics of Noncovalent Interactions

P. Politzer, Yuguang Ma, 2004 .

MEASUREMENTS OF ENHANCED PLASMA LOSSES CAUSED BY COLLISIONAL DRIFT WAVES.

T. K. Chu, P. Politzer, H. Hendel, 1967 .

Variation of parameters in Becke-3 hybrid exchange-correlation functional

P. Politzer, F. Abu-Awwad, 2000, Journal of Computational Chemistry.

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

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

Catalytic hydrodeoxygenation of methyl-substituted phenols: correlations of kinetic parameters with molecular properties.

Monica C. Concha, J. Simons, J. Murray, 2006, The journal of physical chemistry. B.

Directional Weak Intermolecular Interactions: σ-Hole Bonding

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

Sensitivities of ionic explosives

J. Murray, P. Politzer, P. Lane, 2017 .

Fine structure in the transition region: reaction force analyses of water-assisted proton transfers

J. Murray, P. Politzer, A. Toro‐Labbé, 2013, Journal of Molecular Modeling.

The reaction force constant: an indicator of the synchronicity in double proton transfer reactions.

J. Murray, P. Politzer, P. Jaque, 2012, Physical chemistry chemical physics : PCCP.

Identification of pseudodiatomic behavior in polyatomic bond dissociation: Reaction force analysis.

J. Murray, P. Politzer, A. Toro‐Labbé, 2010, The Journal of chemical physics.

TH / P 3-1 Off-axis Neutral Beam Current Drive for Advanced Scenario Development in DIII -

R. Budny, D. McCune, T. Osborne, 2008 .

Computational Studies of Energetic Nitramines

J. Murray, P. Politzer, 1990 .

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

J. Murray, P. Politzer, T. Brinck, 2003, Journal of molecular modeling.

Hydrogenation and fluorination of graphene models: analysis via the average local ionization energy.

J. Murray, P. Politzer, J. Baldwin, 2012, The journal of physical chemistry. A.

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 .

C-NO2 dissociation energies and surface electrostatic potential maxima in relation to the impact sensitivities of some nitroheterocyclic molecules

J. Murray, P. Politzer, 1995 .

Computational analysis of some properties associated with the nitro groups in polynitroaromatic molecules

P. Politzer, F. Owens, L. Abrahmsén, 1985 .

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

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

A computational study of some isomerization equilibria and their possible relation to vinyl chloride carcinogenicity

J. Murray, P. Politzer, 1987 .

Shock-sensitivity relationships for nitramines and nitroaliphatics

J. Murray, P. Politzer, H. Adolph, 1991 .

Relationships between the electrostatic potential, epoxide hydrase inhibition and carcinogenicity for some hydrocarbon and halogenated hydrocarbon epoxides.

P. Politzer, P. R. Laurence, 1984, Carcinogenesis.

Noncovalent intermolecular energetics: RDX crystal

P. Politzer, Yuguang Ma, 2004 .

Bond-Breaking Energies for 2,2'-Dichlorodiethyl Sulfide (Sulfur Mustard) in Media of Different Dielectric Constants

P. Politzer, Dariush Habibollahzadeh, 1994 .

Non-hydrogen-Bonding Intramolecular Interactions: Important but Often Overlooked

J. Murray, P. Politzer, 2011 .

Title Progress towards high-performance steady-state operation on DIII-D Permalink

C. Kessel, T. Petrie, J. Kinsey, 2006 .

An investigation of the possibility of alternating electrostatic potentials in substituted alkanes

P. Politzer, S. Whittenburg, Torbjoern Waernheim, 1982 .

An Overview of σ-Hole Bonding, an Important and Widely-Occurring Noncovalent Interaction

J. Murray, P. Politzer, 2009 .

Antiaromaticity in Relation to 1,3,5,7=Cyclooctatetraene Structures

J. Murray, P. Politzer, J. Seminario, 1994 .

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

J. Murray, P. Politzer, K. Paulsen, 1993, Proceedings / Indian Academy of Sciences.

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

J. Murray, P. Politzer, P. Lane, 1990 .

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

J. Murray, P. Politzer, P. Redfern, 1990 .

Some chemical and structural factors related to the metastabilities of energetic compounds

J. Murray, P. Politzer, 1999 .

Computational studies of structures and properties of energetic difluoramines

P. Politzer, P. Lane, 1997 .

The Electrostatic Potential as a Guide to Molecular Interactive Behavior

J. Murray, P. Politzer, 2009 .

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

P. Politzer, J. Seminario, P. Bolduc, 1989 .

The effects of various substituents upon the properties of the bond between the bridgehead carbons in bicyclobutane

P. Politzer, J. Alster, G. Kirschenheuter, 1987 .

A computational investigation of the ortho-directing effect in cubanecarboxamide

P. Politzer, J. Alster, K. Jayasuriya, 1987 .

The Neglected Nuclei

J. Murray, P. Politzer, 2021, Molecules.

Electrostatic Potentials and Local Ionization Energies in Nanomaterial Applications

J. Murray, P. Politzer, J. Baldwin, 2012 .

Computational prediction of condensed phase properties from statistical characterization of molecular surface electrostatic potentials

J. Murray, P. Politzer, 2001 .

High performance advanced tokamak regimes in DIII-D for next-step experiments

A. M. Garofalo, E. J. Strait, C. M. Greenfield, 2004 .

Modification of the current profile in high-performance plasmas using off-axis electron-cyclotron-current drive in DIII-D.

L. Lao, T. Luce, M. Wade, 2003, Physical review letters.

Molecular Dynamics Simulations of Liquid Nitromethane

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

Some Possible Products of the Reactions of O( 1 D) and O 2 ( 1 Δ) with Unsaturated Hydrocarbons

K. C. Daiker, P. Politzer, 1977 .

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

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

A study of the reactive properties of the chlorinated ethylenes

P. Politzer, W. Hedges, 2009 .

Effects of Electric Fields Upon Energetic Molecules: Nitromethane and Dimethylnitramine

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

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

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

Analytical Representation and Prediction of Macroscopic Properties: A General Interaction Properties Function

J. Murray, P. Politzer, T. Brinck, 1995 .

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

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

Conformational dependence of molecular surface electrostatic potentials

J. Murray, P. Politzer, Z. Peralta-Inga, 1999 .

Molecular orbital theory of electron donor-acceptor complexes. III. The relationship of state energies and stabilization energies to the charge-transfer transition energy

P. Politzer, R. L. Flurry, 1969 .

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 .

Effects of different caps on model nanotube surface properties

Monica C. Concha, J. Murray, P. Politzer, 2005 .

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

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

Characterization of avalanche-like events in a confined plasma

E. Doyle, T. Rhodes, P. Politzer, 2001 .

Calculated structure, heat of formation and decomposition energetics of 1,3‐dinitro‐1,3‐diazacyclobutane

P. Politzer, M. E. Grice, Dariush Habibollahzadeh, 1994 .

Anomalous energy effects in some aliphatic and alicyclic aza systems and their nitro derivatives

J. Murray, P. Politzer, P. Redfern, 1990 .

Does antiaromaticity imply net destabilization

J. Murray, P. Politzer, J. Seminario, 1994 .

Effects of the simultaneous presence of nitro and amine substituents in cubane and some azacubanes

J. Murray, P. Politzer, J. Seminario, 1991 .

Anomalous Energy Effects in Some Aliphatic and Alicyclic Aza Systems and Their Nitro Derivatives.

J. Murray, P. Politzer, P. Redfern, 1990 .

4 – Computer-Aided Design of Monopropellants

J. Murray, P. Politzer, M. E. Grice, 1991 .

Identifying the most energetic electrons in a molecule: The highest occupied molecular orbital and the average local ionization energy

J. Murray, P. Politzer, F. Bulat, 2021 .

A new perspective on chemical and physical processes: the reaction force

J. Murray, P. Politzer, A. Toro‐Labbé, 2007 .

Fast wave current drive in H mode plasmas on the DIII-D tokamak

F. W. Baity, J. S. deGrassie, C. C. Petty, 1999 .

Calculation of electrostatic and polarization energies from electron densities.

P. Politzer, Yuguang Ma, 2004, The Journal of chemical physics.

Halogen bonding: an interim discussion.

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

Relationships between solute hydrogen-bond acidity/basicity and the calculated electrostatic potential

J. Murray, P. Politzer, 1992 .

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

J. Murray, P. Politzer, T. Clark, 2010, Physical chemistry chemical physics : PCCP.

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

J. Murray, P. Politzer, T. Brinck, 2010, Journal of molecular modeling.

An investigation of definitions of the charge on an atom in a molecule

P. Politzer, E. W. Jr. Stout, P. Politzer, 1968 .

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

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

A noteworthy feature of bond dissociation/formation reactions

J. Murray, P. Politzer, A. Toro‐Labbé, 2007 .

Reaction force decomposition of activation barriers to elucidate solvent effects.

J. Murray, P. Politzer, A. Toro‐Labbé, 2007, The journal of physical chemistry. A.

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

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

Understanding and predicting the dynamics of tokamak discharges during startup and rampdown

D. A. Humphreys, J. A. Leuer, M. A. Van Zeeland, 2009 .

Some proposed criteria for simulants in supercritical systems

Monica C. Concha, J. Murray, P. Politzer, 1993 .

The σ-Hole Coulombic Interpretation of Trihalide Anion Formation.

J. Murray, P. Politzer, T. Clark, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

Energy calculations with the extended-hückel method

P. Politzer, R. K. Smith, S. D. Kasten, 1972 .

In search of the ‘impenetrable’ volume of a molecule in a noncovalent complex

J. Murray, P. Politzer, 2018 .

Electrostatically driven complexes of SiF4 with amines

Monica C. Concha, J. Murray, P. Politzer, 2009 .

Access to sustained high-beta with internal transport barrier and negative central magnetic shear in DIII-D

J. Kinsey, E. Doyle, T. Osborne, 2006, Physics of Plasmas.

Sawtooth Oscillations in shaped plasmas

L. Lao, T. Osborne, T. Rhodes, 2007 .

Comparison of Experimental Fluctuation and Turbulence Measurements with Theory and Simulation at DIII-D

T. Rhodes, P. Politzer, D. Ross, 2005 .

Computational determination of effects of electric fields upon

J. Murray, P. Politzer, P. Lane, 2009 .

Computed effects of electric fields upon the CNO2 and NNO2 bonds of nitromethane and dimethylnitramine

J. Murray, P. Politzer, 2009 .

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

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

On the electronic density distribution in diborane

P. Politzer, L. Cusachs, 1968 .

GA – A 24762 ADVANCED TOKAMAK RESEARCH IN DIII – D by

C. Kessel, T. Petrie, G. Staebler, 2004 .

GENERATION OF LOCALIZED NONINDUCTIVE CURRENT BY ELECTRON CYCLOTRON WAVES ON THE DIII-D TOKAMAK

G. Giruzzi, R. W. Harvey, C. C. Petty, 1999 .

Long-pulse stability limits of the ITER baseline scenario

J. S. deGrassie, A. W. Hyatt, R. J. Buttery, 2015 .

Average Local Ionization Energies as a Route to Intrinsic Atomic Electronegativities.

J. Murray, P. Politzer, F. Bulat, 2011, Journal of chemical theory and computation.

Computational characterization of the hydroxylamino (NHOH) group

Monica C. Concha, J. Murray, P. Politzer, 2008 .

Close contacts and noncovalent interactions in crystals.

J. Murray, P. Politzer, G. Resnati, 2017, Faraday discussions.

The Bootstrap Current and Neutral Beam Current Drive in DIII-D

P. Politzer, General Atomics, 2005 .

Trends in molecular properties by the method of structural fragments. Bond angles in triatomic molecules, pyramidal inversion barriers, and singlet-triplet energy differences

W. A. Sanders, P. Politzer, J. Liebman, 1976 .

Connection between the average local ionization energy and the Fukui function

J. Murray, P. Politzer, A. Toro‐Labbé, 2005 .