J. Murray

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 .

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 .

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

J. Murray, P. Politzer, 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 .

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

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

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.

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

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

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.

Perspectives on the reaction force constant

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

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 .

The Role of Polarization in a Halogen Bond

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

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 .

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.

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 .

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 .

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

Pierangelo Metrangolo, Tullio Pilati, Giuseppe Resnati, 2011 .

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

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

Surface Reactivity for Chlorination on Chlorinated (5,5) Armchair SWCNT: A Computational Approach

J. Murray, T. Dinadayalane, S. Saha, 2012 .

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 .

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 .

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

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

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

J. Murray, P. Politzer, 1987 .

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 .

X-NO2 rotational energy barriers : local density functional calculations

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

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.

Density functional theory study of Te(CN)2, Te(CN)(NC), and Te(NC)2 and their isomerizations

J. Murray, Ashwini Bundhun, P. Ramasami, 2013, Structural Chemistry.

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 .

“Conformation pinning” by anion attachment enabling separation of isomeric steroid monomers by ion mobility spectrometry

R. Cole, J. Murray, Parisa Bayat, 2020 .

σ‐holes and π‐holes: Similarities and differences

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

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

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

Manganese 1,4,7-trimethyl-1,4,7-triazacyclononane complexes: Versatile catalysts for the oxidation of organic compounds with hydrogen peroxide

J. Murray, P. Walton, B. C. Gilbert, 2006 .

Organosulfur oxidation by hydrogen peroxide using a dinuclear Mn-1,4,7-trimethyl-1,4,7-triazacyclononane complex

J. Murray, P. Walton, J. Smith, 2006 .

The conceptual power of the Hellmann–Feynman theorem

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

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 .

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

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

Relationships between aqueous acidities and computed surface-electrostatic potentials and local ionization energies of substituted phenols and benzoic acids

J. Murray, P. Seybold, K. Gross, 2004 .

Average local ionization energies: Significance and applications

J. Murray, P. Politzer, 1998 .

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 .

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

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

Electronegativity and Average Local Ionization Energy

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

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 .

Ortho Methyl Group Effects in Cumyl Systems

J. Murray, Dawei Pan, B. Jursic, 1995 .

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.

The average local ionization energy as a tool for identifying reactive sites on defect-containing model graphene systems

J. Murray, P. Lane, F. A. Bulat, 2013, 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 .

Correct electrostatic treatment of noncovalent interactions: the importance of polarization

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

Development of a solvent selection guide for aldehyde-based direct reductive amination processes

Jane S. Murray, Donna S. Macmillan, Helen F. Sneddon, 2013 .

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

J. Murray, P. Politzer, 2015 .

Evaluation of alternative solvents in common amide coupling reactions: replacement of dichloromethane and N,N-dimethylformamide

Helen F. Sneddon, J. Murray, C. Jamieson, 2013 .

Average local ionization energies: Significance and applications

J. Murray, P. Politzer, 1998 .

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 .

Electrostatic potential as a measure of gas phase carbocation stability

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

Scope and limitations of a DMF bio-alternative within Sonogashira cross-coupling and Cacchi-type annulation

B. Greatrex, J. Murray, C. Jamieson, 2016, Beilstein journal of organic chemistry.

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 .

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 .

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.

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 .

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 .

Molecular electrostatic potentials : concepts and applications

J. Murray, J. S. Murray, K. D. Sen, 1996 .

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.

Fluorination promotes chalcogen bonding in crystalline solids

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

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 characterization of energetic materials

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

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.

Density functional study of dimers of dimethylnitramine

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

Evaluation of the role of multiple hydrogen bonding in offering stability to negative ion adducts in electrospray mass spectrometry

Monica C. Concha, R. Cole, J. Murray, 2002, Journal of the American Society for Mass Spectrometry.

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 .

Relationships of molecular surface electrostatic potentials to some macroscopic properties

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

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.

Revisiting the seemingly straightforward hydrogen cyanide/hydrogen isocyanide isomerisation

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

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 .

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

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

Nitrogen Catenation: Polyazoles and Polyazines

J. Murray, P. Politzer, 2017 .

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

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

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.

Anesthetic activity and the electrostatic potential (revisited)

J. Murray, P. Seybold, Z. P. Shields, 2017, Journal of Molecular Modeling.

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 .

Cyrene as a bio-based solvent for HATU mediated amide coupling.

J. Murray, C. Jamieson, A. Watson, 2018, Organic & biomolecular chemistry.

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

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

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.

The conceptual power of the Hellmann–Feynman theorem

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

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 .

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

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

Replacement of dichloromethane within chromatographic purification : a guide to alternative solvents

J. Murray, C. Jamieson, A. Watson, 2012 .

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

J. Murray, P. Politzer, 2010 .

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 .

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

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

Computed electrostatic potentials and average local ionization energies on the molecular surfaces of some tetracyclines

J. Murray, Z. Peralta-Inga, C. Walker, 2001 .

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

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

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 .

The influence of the metal cations and microhydration on the reaction trajectory of the N3 ↔ O2 thymine proton transfer: Quantum mechanical study

Mateusz Z. Brela, J. Murray, A. Toro‐Labbé, 2017, Journal of computational chemistry.

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 .

Computational prediction of antibody binding sites on tetracycline antibiotics: electrostatic potentials and average local ionization energies on molecular surfaces.

N. Sukumar, J. Murray, T. D. Wood, 2009, The journal of physical chemistry. A.

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 .

Atomic energies from electrostatic potentials at nuclei: direct evaluation

J. Murray, A. Jalbout, Yuguang Ma, 2005 .

Cyrene as a Bio-Based Solvent for the Suzuki–Miyaura Cross-Coupling

J. Murray, C. Jamieson, A. Watson, 2017, Synlett.

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.

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 .

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 .

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

J. Murray, P. Politzer, 2011 .

Dimethylisosorbide (DMI) as a Bio-Derived Solvent for Pd-Catalyzed Cross-Coupling Reactions

J. Murray, C. Jamieson, A. Watson, 2018, Synlett : Accounts and Rapid Communications in Synthetic Organic Chemistry.

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 .

The Electrostatic Potential as a Guide to Molecular Interactive Behavior

J. Murray, P. Politzer, 2009 .

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 .

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 .

Chalcogen Bonds in Crystals of Bis(o-anilinium)diselenide Salts

J. Murray, G. Resnati, G. Terraneo, 2019, Crystal Growth & Design.

Effects of different caps on model nanotube surface properties

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

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 .

A computational study of the relative bond strengths and stabilities of some isomeric nitroazatriprismanes and related molecules

J. Murray, P. Redfern, 1993 .

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 .

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.

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 .

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.

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 .

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 .

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 influence of the metal cations and microhydration on the reaction trajectory of the N3 [LEFT RIGHT ARROW] O2 thymine proton transfer: Quantum mechanical study

Jaroslav V. Burda, Sebastian Miranda, Soledad Gutiérrez-Oliva, 2017, Journal of Computational Chemistry.