| Year |
Citation |
Score |
| 2017 |
Fias S, Heidar-Zadeh F, Anderson JSM, Ayers PW, Parr RG. A reference-free stockholder partitioning method based on the force on electrons. Journal of Computational Chemistry. PMID 29151263 DOI: 10.1002/Jcc.25114 |
0.819 |
|
| 2014 |
Ayers PW, Parr RG. Is it impossible to find the universal density functional? or is it just well-hidden? Indian Journal of Chemistry - Section a Inorganic, Physical, Theoretical and Analytical Chemistry. 53: 929-931. |
0.627 |
|
| 2009 |
Weare JH, Parr RG. Remark on the analytical form of Isorbitals in atoms and molecules International Journal of Quantum Chemistry. 1: 163-165. DOI: 10.1002/Qua.560010617 |
0.611 |
|
| 2008 |
Ayers PW, Parr RG. Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a ground-state electron density. The Journal of Chemical Physics. 129: 054111. PMID 18698892 DOI: 10.1063/1.2957900 |
0.687 |
|
| 2008 |
Ayers PW, Parr RG. Local hardness equalization: exploiting the ambiguity. The Journal of Chemical Physics. 128: 184108. PMID 18532800 DOI: 10.1063/1.2918731 |
0.652 |
|
| 2007 |
Liu S, Parr RG. Atomic correlation energy from the electron density at the nucleus. The Journal of Physical Chemistry. A. 111: 10422-5. PMID 17696327 DOI: 10.1021/Jp073322Z |
0.708 |
|
| 2006 |
Liu S, Morrison RC, Parr RG. Approximate scaling properties of the density functional theory Tc for atoms. The Journal of Chemical Physics. 125: 174109. PMID 17100431 DOI: 10.1063/1.2378769 |
0.725 |
|
| 2006 |
Ayers PW, Parr RG, Pearson RG. Elucidating the hard/soft acid/base principle: a perspective based on half-reactions. The Journal of Chemical Physics. 124: 194107. PMID 16729803 DOI: 10.1063/1.2196882 |
0.621 |
|
| 2005 |
Parr RG, Ayers PW, Nalewajski RF. What is an atom in a molecule? The Journal of Physical Chemistry. A. 109: 3957-9. PMID 16833715 DOI: 10.1021/Jp0404596 |
0.652 |
|
| 2005 |
Ayers PW, Morrison RC, Parr RG. Fermi-Amaldi model for exchange-correlation: Atomic excitation energies from orbital energy differences Molecular Physics. 103: 2061-2072. DOI: 10.1080/00268970500130183 |
0.686 |
|
| 2005 |
Parr RG. Some late-term thoughts of a density-functional theorist Journal of Chemical Sciences. 117: 613-615. DOI: 10.1007/Bf02708299 |
0.425 |
|
| 2003 |
Ayers PW, Parr RG. Sufficient Condition for Monotonic Electron Density Decay in Many-Electron Systems International Journal of Quantum Chemistry. 95: 877-881. DOI: 10.1002/Qua.10622 |
0.686 |
|
| 2002 |
Parr RG, Ayers PW. Representing potential energy functions by expansions in orthogonal polynomials. Generalized SPF potentials Journal of Physical Chemistry A. 106: 5060-5062. DOI: 10.1021/Jp020241O |
0.644 |
|
| 2002 |
Ayers PW, Parr RG, Nagy A. Local kinetic energy and local temperature in the density-functional theory of electronic structure International Journal of Quantum Chemistry. 90: 309-326. DOI: 10.1002/Qua.989 |
0.705 |
|
| 2001 |
Ayers PW, Parr RG. Variational principles for describing chemical reactions. Reactivity indices based on the external potential. Journal of the American Chemical Society. 123: 2007-17. PMID 11456823 DOI: 10.1021/Ja002966G |
0.662 |
|
| 2001 |
Nalewajski RF, Parr RG. Information theory thermodynamics of molecules and their Hirshfeld fragments Journal of Physical Chemistry A. 105: 7391-7400. DOI: 10.1021/Jp004414Q |
0.431 |
|
| 2000 |
Nalewajski RF, Parr RG. Information theory, atoms in molecules, and molecular similarity. Proceedings of the National Academy of Sciences of the United States of America. 97: 8879-82. PMID 10922049 DOI: 10.1073/Pnas.97.16.8879 |
0.363 |
|
| 2000 |
Ayers PW, Parr RG. A theoretical perspective on the bond length rule of Grochala, Albrecht, Hoffmann Journal of Physical Chemistry A. 104: 2211-2220. DOI: 10.1021/Jp9935079 |
0.662 |
|
| 2000 |
Ayers PW, Parr RG. Variational principles for describing chemical reactions: The Fukui function and chemical hardness revisited Journal of the American Chemical Society. 122: 2010-2018. DOI: 10.1021/Ja9924039 |
0.386 |
|
| 2000 |
Nagy A, Parr RG. Remarks on density functional theory as a thermodynamics Journal of Molecular Structure: Theochem. 501: 101-106. DOI: 10.1016/S0166-1280(99)00418-2 |
0.402 |
|
| 2000 |
Liu S, Parr RG. Homogeneities in density of various LDA energy functionals Journal of Molecular Structure: Theochem. 501: 29-34. DOI: 10.1016/S0166-1280(99)00410-8 |
0.698 |
|
| 2000 |
Cedillo A, Chattaraj PK, Parr RG. Atoms-in-Molecules Partitioning of a Molecular Density International Journal of Quantum Chemistry. 77: 403-407. DOI: 10.1002/(Sici)1097-461X(2000)77:1<403::Aid-Qua40>3.0.Co;2-9 |
0.808 |
|
| 1999 |
Nagy A, Liu S, Parr RG. Density-functional formulas for atomic electronic energy components in terms of moments of the electron density Physical Review a - Atomic, Molecular, and Optical Physics. 59: 3349-3354. DOI: 10.1103/Physreva.59.3349 |
0.668 |
|
| 1999 |
Liu S, Nagy A, Parr RG. Expansion of the density-functional energy components Ec and Tc in terms of moments of the electron density Physical Review a - Atomic, Molecular, and Optical Physics. 59: 1131-1134. DOI: 10.1103/Physreva.59.1131 |
0.706 |
|
| 1999 |
Liu S, Ayers PW, Parr RG. Alternative definition of exchange-correlation charge in density functional theory Journal of Chemical Physics. 111: 6197-6203. DOI: 10.1063/1.479924 |
0.773 |
|
| 1999 |
Liu S, Proft FD, Nagy A, Parr RG. Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density Advances in Quantum Chemistry. 36: 77-91. DOI: 10.1016/S0065-3276(08)60479-7 |
0.732 |
|
| 1999 |
Liu S, Parr RG. Consequences for exchange energy density functional of exponentially decaying nature of atomic electron densities Journal of Computational Chemistry. 20: 2-11. DOI: 10.1002/(Sici)1096-987X(19990115)20:1<2::Aid-Jcc3>3.0.Co;2-2 |
0.728 |
|
| 1997 |
Parr RG, Wang YA. Kohn-Sham method as a free-energy minimization at infinite temperature Physical Review a - Atomic, Molecular, and Optical Physics. 55: 3226-3228. DOI: 10.1103/Physreva.55.3226 |
0.348 |
|
| 1997 |
Liu S, Parr RG. Expansions of density functionals in terms of homogeneous functionals: Justification and nonlocal representation of the kinetic energy, exchange energy, and classical Coulomb repulsion energy for atoms Physical Review a - Atomic, Molecular, and Optical Physics. 55: 1792-1798. DOI: 10.1103/Physreva.55.1792 |
0.693 |
|
| 1997 |
De Proft F, Liu S, Parr RG. Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory Journal of Chemical Physics. 107: 3000-3006. DOI: 10.1063/1.474657 |
0.68 |
|
| 1997 |
Liu S, Parr RG. Second-order density-functional description of molecules and chemical changes Journal of Chemical Physics. 106: 5578-5586. DOI: 10.1063/1.473580 |
0.725 |
|
| 1997 |
Liu S, De Proft F, Parr RG. Simplified models for hardness kernel and calculations of global hardness Journal of Physical Chemistry A. 101: 6991-6997. DOI: 10.1021/Jp971263R |
0.658 |
|
| 1997 |
Parr RG, Liu S. Consequences for finite electronic systems of homogeneity properties of density-functional energy components Chemical Physics Letters. 280: 159-166. DOI: 10.1016/S0009-2614(97)01115-9 |
0.705 |
|
| 1997 |
Parr RG, Liu S. Some functional relations in the density functional theory of finite interacting electronic systems Chemical Physics Letters. 276: 164-166. DOI: 10.1016/S0009-2614(97)01092-0 |
0.666 |
|
| 1997 |
Wang YA, Liu S, Parr RG. Laurent series expansions in density functional theory Chemical Physics Letters. 267: 14-22. DOI: 10.1016/S0009-2614(97)00074-2 |
0.713 |
|
| 1996 |
Morrison RC, Parr RG. Employing homogeneity properties of density functionals to determine the total electronic energy. Physical Review. A. 53: R2918-R2920. PMID 9913324 DOI: 10.1103/Physreva.53.R2918 |
0.459 |
|
| 1996 |
Nagy Á, Parr RG, Liu S. Local temperature in an electronic system. Physical Review. A. 53: 3117-3121. PMID 9913251 DOI: 10.1103/Physreva.53.3117 |
0.664 |
|
| 1996 |
Liu S, Parr RG. Expansions of the correlation-energy density functional Ec Physical Review. A. 53: 2211-2219. PMID 9913129 DOI: 10.1103/Physreva.53.2211 |
0.688 |
|
| 1996 |
Cedillo A, Parr RG. Hückel-type semiempirical implementation of a variational method for determining electronic band gaps Journal of Chemical Physics. 105: 9557-9560. DOI: 10.1063/1.472787 |
0.791 |
|
| 1996 |
Kohn W, Becke AD, Parr RG. Density Functional Theory of Electronic Structure The Journal of Physical Chemistry. 100: 12974-12980. DOI: 10.1021/Jp960669L |
0.453 |
|
| 1996 |
Chattaraj PK, Cedillo A, Parr RG. Chemical softness in model electronic systems: Dependence on temperature and chemical potential Chemical Physics. 204: 429-437. DOI: 10.1016/0301-0104(95)00276-6 |
0.77 |
|
| 1996 |
Chattaraj PK, Ghosh SK, Liu S, Parr RG. Exchange-correlation potential and excited-state density functional theory International Journal of Quantum Chemistry. 60: 535-543. DOI: 10.1002/(Sici)1097-461X(1996)60:1<535::Aid-Qua52>3.0.Co;2-6 |
0.755 |
|
| 1996 |
Nagy A, Parr RG. Information entropy as a measure of the quality of an approximate electronic wave function International Journal of Quantum Chemistry. 58: 323-327. DOI: 10.1002/(Sici)1097-461X(1996)58:4<323::Aid-Qua1>3.0.Co;2-# |
0.39 |
|
| 1996 |
Kohn W, Becke AD, Parr RG. Density functional theory of electronic structure The Journal of Physical Chemistry®. 100: 12974-12980. |
0.305 |
|
| 1995 |
Parr RG, Yang W. Density-functional theory of the electronic structure of molecules. Annual Review of Physical Chemistry. 46: 701-28. PMID 24341393 DOI: 10.1146/Annurev.Pc.46.100195.003413 |
0.677 |
|
| 1995 |
Liu S, Parr RG, Nagy A. Cusp relations for local strongly decaying properties in electronic systems. Physical Review. A. 52: 2645-2651. PMID 9912546 DOI: 10.1103/Physreva.52.2645 |
0.705 |
|
| 1995 |
Parr RG, Liu S, Kugler AA, Nagy Á. Some identities in density-functional theory. Physical Review. A. 52: 969-976. PMID 9912336 DOI: 10.1103/Physreva.52.969 |
0.674 |
|
| 1995 |
Parr RG, Ghosh SK. Toward understanding the exchange-correlation energy and total-energy density functionals. Physical Review. A. 51: 3564-3570. PMID 9912021 DOI: 10.1103/Physreva.51.3564 |
0.558 |
|
| 1995 |
Chattaraj PK, Cedillo A, Parr RG. Variational method for determining the Fukui function and chemical hardness of an electronic system The Journal of Chemical Physics. 103: 7645-7646. DOI: 10.1063/1.470284 |
0.793 |
|
| 1995 |
Baekelandt BG, Cedillo A, Parr RG. Reactivity indices and fluctuation formulas in density functional theory: Isomorphic ensembles and a new measure of local hardness The Journal of Chemical Physics. 103: 8544-8547. DOI: 10.1063/1.470165 |
0.809 |
|
| 1995 |
Chattaraj PK, Cedillo A, Parr RG. Fukui function from a gradient expansion formula, and estimate of hardness and covalent radius for an atom The Journal of Chemical Physics. 103: 10621-10626. DOI: 10.1063/1.469847 |
0.814 |
|
| 1995 |
Chattaraj PK, Cedillo A, Parr RG, Arnett EM. Appraisal of chemical bond making, bond breaking, and electron transfer in solution in the light of the principle of maximum hardness The Journal of Organic Chemistry. 60: 4707-4714. DOI: 10.1021/Jo00120A010 |
0.769 |
|
| 1995 |
Liu GH, Parr RG. On atomic and orbital electronegativities and hardnesses Journal of the American Chemical Society. 117: 3179-3188. DOI: 10.1021/Ja00116A023 |
0.516 |
|
| 1995 |
Chattaraj PK, Liu GH, Parr RG. The maximum hardness principle in the Gyftopoulos-Hatsopoulos three-level model for an atomic or molecular species and its positive and negative ions Chemical Physics Letters. 237: 171-176. DOI: 10.1016/0009-2614(95)00280-H |
0.559 |
|
| 1994 |
Zhao Q, Morrison RC, Parr RG. From electron densities to Kohn-Sham kinetic energies, orbital energies, exchange-correlation potentials, and exchange-correlation energies. Physical Review. A. 50: 2138-2142. PMID 9911123 DOI: 10.1103/Physreva.50.2138 |
0.441 |
|
| 1994 |
Zhao Q, Parr RG. Reply to "Comment on 'Local exchange-correlation functional: Numerical test for atoms and ions' " Physical Review. A. 49: 5156. PMID 9910850 DOI: 10.1103/Physreva.49.5156 |
0.382 |
|
| 1994 |
Parr RG. Aspects of density functional theory Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties. 69: 737-743. DOI: 10.1007/978-1-4899-2142-0_2 |
0.496 |
|
| 1993 |
Wang Y, Parr RG. Construction of exact Kohn-Sham orbitals from a given electron density. Physical Review. A. 47: R1591-R1593. PMID 9909208 DOI: 10.1103/Physreva.47.R1591 |
0.403 |
|
| 1993 |
Zhao Q, Levy M, Parr RG. Applications of coordinate-scaling procedures to the exchange-correlation energy. Physical Review. A. 47: 918-922. PMID 9909011 DOI: 10.1103/Physreva.47.918 |
0.443 |
|
| 1993 |
Zhao Q, Parr RG. Constrained-search method to determine electronic wave functions from electronic densities The Journal of Chemical Physics. 98: 543-548. DOI: 10.1063/1.465093 |
0.437 |
|
| 1993 |
Morrison RC, Zhou Z, Parr RG. The question of the completeness of the natural orbitals with nonzero occupation numbers for atoms and molecules Theoretica Chimica Acta. 86: 3-11. DOI: 10.1007/Bf01113512 |
0.422 |
|
| 1992 |
Zhao Q, Parr RG. Quantities Ts Physical Review. A. 46: 2337-2343. PMID 9908391 DOI: 10.1103/Physreva.46.2337 |
0.39 |
|
| 1992 |
Parr RG. Implications of the virial theorem for quantum-chemical calculations of vibrational frequencies and equilibrium distances Chemical Physics Letters. 198: 25-26. DOI: 10.1016/0009-2614(92)90043-M |
0.331 |
|
| 1992 |
Zhou Z, Chattaraj PK, Parr RG, Lee C. First-order gradient correction for the exchange-energy density functional for atoms Theoretica Chimica Acta. 84: 237-243. DOI: 10.1007/Bf01113210 |
0.588 |
|
| 1992 |
Zhou Z, Parr RG. Thomas–Fermi–Dirac models of atoms constrained by nuclear cusp and long‐range conditions International Journal of Quantum Chemistry. 42: 1759-1769. DOI: 10.1002/Qua.560420613 |
0.472 |
|
| 1992 |
Tachibana A, Parr RG. On the redistribution of electrons for chemical reaction systems International Journal of Quantum Chemistry. 41: 527-555. DOI: 10.1002/Qua.560410402 |
0.365 |
|
| 1991 |
Fuentealba P, Parr RG. Higher-order derivatives in density-functional theory, especially the hardness derivative ∂η/∂N The Journal of Chemical Physics. 94: 5559-5564. DOI: 10.1063/1.460491 |
0.641 |
|
| 1991 |
Harbola MK, Parr RG, Lee C. Hardnesses from electrostatic potentials The Journal of Chemical Physics. 94: 6055-6056. DOI: 10.1063/1.460443 |
0.338 |
|
| 1991 |
Parr RG, Chattaraj PK. Principle of maximum hardness Journal of the American Chemical Society. 113: 1854-1855. DOI: 10.1021/Ja00005A072 |
0.473 |
|
| 1991 |
Morrison RC, Parr RG. Approximate density matrices and Husimi functions using the maximum entropy formulation with constraints International Journal of Quantum Chemistry. 39: 823-837. DOI: 10.1002/Qua.560390607 |
0.451 |
|
| 1991 |
Harbola MK, Chattaraj PK, Parr RG. Aspects of the Softness and Hardness Concepts of Density-Functional Theory Israel Journal of Chemistry. 31: 395-402. DOI: 10.1002/Ijch.199100045 |
0.581 |
|
| 1990 |
Lee C, Parr RG. Exchange-correlation functional for atoms and molecules. Physical Review. A. 42: 193-200. PMID 9903792 DOI: 10.1103/Physreva.42.193 |
0.44 |
|
| 1990 |
Lee C, Zdravkovic S, Parr RG. Additivity of the one-third power of the electron density in the hydrogen molecule-ion and hydrogen molecule The Journal of Chemical Physics. 92: 2114-2115. DOI: 10.1063/1.457995 |
0.368 |
|
| 1990 |
Morrison RC, Yang W, Parr RG, Lee C. Approximate density matrices and wigner distribution functions from density, kinetic energy density, and idempotency constraints International Journal of Quantum Chemistry. 38: 819-830. DOI: 10.1002/Qua.560380605 |
0.684 |
|
| 1988 |
Lee C, Yang W, Parr RG. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Physical Review. B, Condensed Matter. 37: 785-789. PMID 9944570 DOI: 10.1103/Physrevb.37.785 |
0.696 |
|
| 1988 |
Berkowitz M, Parr RG. Molecular hardness and softness, local hardness and softness, hardness and softness kernels, and relations among these quantities The Journal of Chemical Physics. 88: 2554-2557. DOI: 10.1063/1.454034 |
0.348 |
|
| 1988 |
Parr RG. Derivation of a local formula for electron-electron repulsion energy Journal of Physical Chemistry. 92: 3060-3061. DOI: 10.1021/J100322A010 |
0.39 |
|
| 1988 |
Zhou Z, Parr RG, F. Garst J. Absolute hardness as a measure of aromaticity Tetrahedron Letters. 29: 4843-4846. DOI: 10.1016/S0040-4039(00)80623-1 |
0.308 |
|
| 1988 |
Lee C, Yang W, Parr RG. Local softness and chemical reactivity in the molecules CO, SCN- and H2CO Journal of Molecular Structure: Theochem. 163: 305-313. DOI: 10.1016/0166-1280(88)80397-X |
0.67 |
|
| 1988 |
Bartolotti LJ, Parr RG, Tal Y. Thomas–Fermi theory from a perturbative treatment of the hydrogenic limit energy density functional: A possible link to local density functional theory International Journal of Quantum Chemistry. 34: 509-515. DOI: 10.1002/Qua.560340604 |
0.459 |
|
| 1987 |
Lee C, Parr RG. Gaussian and other approximations to the first-order density matrix of electronic systems, and the derivation of various local-density-functional theories. Physical Review. A. 35: 2377-2383. PMID 9898425 DOI: 10.1103/Physreva.35.2377 |
0.428 |
|
| 1987 |
Ghosh SK, Parr RG. Toward a semiempirical density functional theory of chemical binding Theoretica Chimica Acta. 72: 379-391. DOI: 10.1007/Bf01192230 |
0.525 |
|
| 1987 |
Yang W, Parr RG, Uytterhoeven L. New relation between hardness and compressibility of minerals Physics and Chemistry of Minerals. 15: 191-195. DOI: 10.1007/BF00308783 |
0.515 |
|
| 1986 |
Parr RG, Ghosh SK. Thomas-Fermi theory for atomic systems. Proceedings of the National Academy of Sciences of the United States of America. 83: 3577-9. PMID 16593701 DOI: 10.1073/Pnas.83.11.3577 |
0.549 |
|
| 1986 |
Parr RG, Rupnik K, Ghosh SK. Phase-space approach to the density-functional calculation of Compton profiles of atoms and molecules. Physical Review Letters. 56: 1555-1558. PMID 10032707 DOI: 10.1103/Physrevlett.56.1555 |
0.524 |
|
| 1986 |
Yang W, Parr RG, Lee C. Various functionals for the kinetic energy density of an atom or molecule. Physical Review. A. 34: 4586-4590. PMID 9897838 DOI: 10.1103/Physreva.34.4586 |
0.691 |
|
| 1986 |
Ghosh SK, Parr RG. Phase-space approach to the exchange-energy functional of density-functional theory. Physical Review. A. 34: 785-791. PMID 9897335 DOI: 10.1103/Physreva.34.785 |
0.485 |
|
| 1986 |
Parr RG. Atoms in molecules: Reply to Bader's Comment The Journal of Chemical Physics. 85: 3135. DOI: 10.1063/1.450978 |
0.339 |
|
| 1986 |
Li L, Parr RG. The atom in a molecule: A density matrix approach The Journal of Chemical Physics. 84: 1704-1711. DOI: 10.1063/1.450468 |
0.454 |
|
| 1986 |
Rychlewski J, Parr RG. The atom in a molecule: A wave function approach The Journal of Chemical Physics. 84: 1696-1703. DOI: 10.1063/1.450467 |
0.467 |
|
| 1985 |
Politzer P, Parr RG, Murphy DR. Approximate determination of Wigner-Seitz radii from free-atom wave functions. Physical Review. B, Condensed Matter. 31: 6809-6810. PMID 9935571 DOI: 10.1103/Physrevb.31.6809 |
0.332 |
|
| 1985 |
Graves JL, Parr RG. Possible universal scaling properties of potential-energy curves for diatomic molecules. Physical Review. A. 31: 1-4. PMID 9895447 DOI: 10.1103/Physreva.31.1 |
0.329 |
|
| 1985 |
Yang W, Parr RG. Hardness, softness, and the fukui function in the electronic theory of metals and catalysis. Proceedings of the National Academy of Sciences of the United States of America. 82: 6723-6. PMID 3863123 DOI: 10.1073/Pnas.82.20.6723 |
0.62 |
|
| 1985 |
Shankar S, Parr RG. Electronegativity and hardness as coordinates in structure stability diagrams. Proceedings of the National Academy of Sciences of the United States of America. 82: 264-6. PMID 3855552 DOI: 10.1073/Pnas.82.2.264 |
0.302 |
|
| 1985 |
Levy M, Yang W, Parr RG. A new functional with homogeneous coordinate scaling in density functional theory: F[ρ, λ] The Journal of Chemical Physics. 83: 2334-2336. DOI: 10.1063/1.449326 |
0.664 |
|
| 1985 |
Ghosh SK, Parr RG. Density‐determined orthonormal orbital approach to atomic energy functionalsa) Journal of Chemical Physics. 82: 3307-3315. DOI: 10.1063/1.448229 |
0.588 |
|
| 1985 |
Berkowitz M, Ghosh SK, Parr RG. On the concept of local hardness in chemistry Journal of the American Chemical Society. 107: 6811-6814. DOI: 10.1021/Ja00310A011 |
0.357 |
|
| 1985 |
Chen M, Parr RG. A constant‐denominator perturbation theory using circulant orbitals International Journal of Quantum Chemistry. 27: 731-741. DOI: 10.1002/Qua.560270609 |
0.617 |
|
| 1984 |
Ghosh SK, Berkowitz M, Parr RG. Transcription of ground-state density-functional theory into a local thermodynamics. Proceedings of the National Academy of Sciences of the United States of America. 81: 8028-31. PMID 6595675 DOI: 10.1073/Pnas.81.24.8028 |
0.499 |
|
| 1984 |
Yang W, Parr RG, Pucci R. Electron density, Kohn-Sham frontier orbitals, and Fukui functions The Journal of Chemical Physics. 81: 2862-2863. DOI: 10.1063/1.447964 |
0.692 |
|
| 1984 |
Parr RG. Remarks on the concept of an atom in a molecule and on charge transfer between atoms on molecule formation International Journal of Quantum Chemistry. 26: 687-692. DOI: 10.1002/Qua.560260508 |
0.422 |
|
| 1984 |
Parr RG, Yang W. Density functional approach to the frontier-electron theory of chemical reactivity Journal of the American Chemical Society. 106: 4049-4050. DOI: 10.1002/Chin.198442067 |
0.671 |
|
| 1984 |
Ghosh SK, Parr RG. Density-determined orthonormal orbital approach to atomic energy functional The Journal of Chemical Physics. 82: 3307-3315. |
0.348 |
|
| 1983 |
Parr RG. Density Functional Theory Annual Review of Physical Chemistry. 34: 95-100. DOI: 10.1146/Annurev.Pc.34.100183.003215 |
0.34 |
|
| 1983 |
Politzer P, Parr RG, Murphy DR. Relationships between atomic chemical potentials, electrostatic potentials, and covalent radii The Journal of Chemical Physics. 79: 3859-3861. DOI: 10.1063/1.446251 |
0.447 |
|
| 1983 |
Nyden MR, Parr RG. Restatement of conventional electronic wave function determination as a density functional procedure The Journal of Chemical Physics. 78: 4044-4047. DOI: 10.1063/1.445130 |
0.46 |
|
| 1983 |
Parr RG, Pearson RG. Absolute hardness: companion parameter to absolute electronegativity Journal of the American Chemical Society. 105: 7512-7516. DOI: 10.1021/Ja00364A005 |
0.345 |
|
| 1983 |
Parr RG, Bartolotti LJ. Some remarks on the density functional theory of few-electron systems Journal of Physical Chemistry. 87: 2810-2815. DOI: 10.1021/J100238A023 |
0.333 |
|
| 1982 |
Pauncz R, Chen MB, Parr RG. Circulant orbitals and the electron-correlation problem. Proceedings of the National Academy of Sciences of the United States of America. 79: 705-9. PMID 16593152 DOI: 10.1073/Pnas.79.2.705 |
0.606 |
|
| 1982 |
Perdew JP, Parr RG, Levy M, Balduz JL. Density-functional theory for fractional particle number: Derivative discontinuities of the energy Physical Review Letters. 49: 1691-1694. DOI: 10.1103/Physrevlett.49.1691 |
0.447 |
|
| 1982 |
Nalewajski RF, Parr RG. Legendre transforms and Maxwell relations in density functional theory The Journal of Chemical Physics. 77: 399-407. DOI: 10.1063/1.443620 |
0.405 |
|
| 1982 |
Capitani JF, Nalewajski RF, Parr RG. Non‐Born–Oppenheimer density functional theory of molecular systems Journal of Chemical Physics. 76: 568-573. DOI: 10.1063/1.442703 |
0.435 |
|
| 1981 |
March NH, Parr RG, Mucci JF. The kinetic energy change on covalent bond formation. Proceedings of the National Academy of Sciences of the United States of America. 78: 5942-5. PMID 16593098 DOI: 10.1073/Pnas.78.10.5942 |
0.382 |
|
| 1981 |
Parr RG, Chen MB. Circulant orbitals for atoms and molecules. Proceedings of the National Academy of Sciences of the United States of America. 78: 1323-6. PMID 16592989 DOI: 10.1073/Pnas.78.3.1323 |
0.588 |
|
| 1981 |
Bartolotti LJ, Parr RG. Gradient expansion of the classical Coulomb energy of an atomic charge distribution Journal of Chemical Physics. 75: 4553-4555. DOI: 10.1063/1.442623 |
0.436 |
|
| 1981 |
Katriel J, Parr RG, Nyden MR. Concerning the chemical potential of few‐electron systems Journal of Chemical Physics. 74: 2397-2401. DOI: 10.1063/1.441360 |
0.396 |
|
| 1980 |
Acharya PK, Bartolotti LJ, Sears SB, Parr RG. An atomic kinetic energy functional with full Weizsacker correction. Proceedings of the National Academy of Sciences of the United States of America. 77: 6978-82. PMID 16592931 DOI: 10.1073/Pnas.77.12.6978 |
0.417 |
|
| 1980 |
March NH, Parr RG. Chemical potential, Teller's theorem, and the scaling of atomic and molecular energies. Proceedings of the National Academy of Sciences of the United States of America. 77: 6285-8. PMID 16592908 DOI: 10.1073/Pnas.77.11.6285 |
0.481 |
|
| 1980 |
Ray NK, Parr RG. Diamagnetic shieldings of atoms in molecules and their relation to electronegativity Journal of Chemical Physics. 73: 1334-1339. DOI: 10.1063/1.440247 |
0.399 |
|
| 1980 |
Parr RG, Gadre SR. On the basic homogeneity characteristic of atomic and molecular electronic energies The Journal of Chemical Physics. 72: 3669-3673. DOI: 10.1063/1.439576 |
0.627 |
|
| 1980 |
Bartolotti LJ, Parr RG. The concept of pressure in density functional theory Journal of Chemical Physics. 72: 1593-1596. DOI: 10.1063/1.439358 |
0.4 |
|
| 1980 |
Bartolotti LJ, Gadre SR, Parr RG. Electronegativities of the elements from simple .CHI..alpha. theory Journal of the American Chemical Society. 102: 2945-2948. DOI: 10.1021/Ja00529A013 |
0.486 |
|
| 1980 |
Sears SB, Parr RG, Dinur U. On the Quantum‐Mechanical Kinetic Energy as a Measure of the Information in a Distribution Israel Journal of Chemistry. 19: 165-173. DOI: 10.1002/Ijch.198000018 |
0.341 |
|
| 1980 |
Ray NK, Parr RG. Diamagnetic Shieldings Of Atoms In Molecules And Their Relation To Electronegativity Cheminform. 11. DOI: 10.1002/Chin.198047057 |
0.348 |
|
| 1980 |
BARTOLOTTI LJ, GADRE SR, PARR RG. ChemInform Abstract: ELECTRONEGATIVITIES OF THE ELEMENTS FROM SIMPLE χα THEORY Chemischer Informationsdienst. 11. DOI: 10.1002/Chin.198029001 |
0.507 |
|
| 1979 |
Parr RG, Gadre SR, Bartolotti LJ. Local density functional theory of atoms and molecules. Proceedings of the National Academy of Sciences of the United States of America. 76: 2522-6. PMID 16592663 DOI: 10.1073/Pnas.76.6.2522 |
0.672 |
|
| 1979 |
Morell GO, Parr RG. Estimates of helium l‐limit energies Journal of Chemical Physics. 71: 4139-4141. DOI: 10.1063/1.438186 |
0.321 |
|
| 1979 |
Rayb) NK, Samuelsc) L, Parr RG. Studies of electronegativity equalization The Journal of Chemical Physics. 70: 3680-3684. DOI: 10.1063/1.437970 |
0.445 |
|
| 1979 |
Murphy DR, Parr RG. Gradient expansion of the kinetic energy density functional: Local behavior of the kinetic energy density Chemical Physics Letters. 60: 377-379. DOI: 10.1016/0009-2614(79)80592-8 |
0.35 |
|
| 1978 |
Zerner MC, Parr RG. Simple molecular orbital treatment of diatomic force constants Journal of Chemical Physics. 69: 3858-3867. DOI: 10.1063/1.437052 |
0.411 |
|
| 1978 |
Donnelly RA, Parr RG. Elementary properties of an energy functional of the first‐order reduced density matrix Journal of Chemical Physics. 69: 4431-4439. DOI: 10.1063/1.436433 |
0.381 |
|
| 1978 |
Parr RG, Donnelly RA, Levy M, Palke WE. Electronegativity: The density functional viewpoint The Journal of Chemical Physics. 68: 3801-3807. DOI: 10.1063/1.436185 |
0.553 |
|
| 1978 |
Gázquez JL, Parr RG. Two‐parameter statistical model for atoms Journal of Chemical Physics. 68: 2323-2326. DOI: 10.1063/1.436002 |
0.794 |
|
| 1978 |
Gázquez JL, Ray NK, Parr RG. Simple electrostatic models for vibrating unsymmetrical triatomic molecules and triatomic ions Theoretical Chemistry Accounts. 49: 1-11. DOI: 10.1007/Bf00552733 |
0.303 |
|
| 1977 |
Wang W, Parr RG. Statistical atomic models with piecewise exponentially decaying electron densities Physical Review A. 16: 891-902. DOI: 10.1103/Physreva.16.891 |
0.492 |
|
| 1977 |
Nalewajski RF, Parr RG. Use of the virial theorem in construction of potential energy functions for diatomic molecules Journal of Chemical Physics. 67: 1324-1334. DOI: 10.1063/1.435031 |
0.326 |
|
| 1977 |
Bartlett RJ, Parr RG. Polyatomic force constants from charge densities and field gradients The Journal of Chemical Physics. 67: 5828-5837. DOI: 10.1063/1.434790 |
0.506 |
|
| 1977 |
Stuebing EW, Weare JH, Parr RG. Discontinuous approximate molecular electronic wave-functions International Journal of Quantum Chemistry. 11: 81-102. DOI: 10.1002/Qua.560110108 |
0.674 |
|
| 1976 |
Nee T, Parr RG, Bartlett RJ. Direct determination of the rotational barrier in ethane using perturbation theory The Journal of Chemical Physics. 64: 2216-2225. DOI: 10.1063/1.432448 |
0.515 |
|
| 1976 |
Politzer P, Parr RG. Separation of core and valence regions in atoms The Journal of Chemical Physics. 64: 4634-4637. DOI: 10.1063/1.432047 |
0.427 |
|
| 1975 |
Nakatsuji H, Parr RG. Variational principles which are functionals of electron density Journal of Chemical Physics. 63: 1112-1117. DOI: 10.1063/1.431435 |
0.414 |
|
| 1975 |
Levy M, Nee T, Parr RG. Method for direct determination of localized orbitals The Journal of Chemical Physics. 63: 316-318. DOI: 10.1063/1.431100 |
0.49 |
|
| 1974 |
Politzer P, Parr RG. Some new energy formulas for atoms and molecules The Journal of Chemical Physics. 61: 4258-4262. DOI: 10.1063/1.1681726 |
0.441 |
|
| 1974 |
Dunbar IH, Maclagan RGAR, Parr RG. Concerning atomic radii Journal of Molecular Structure. 23: 121-129. DOI: 10.1016/0022-2860(74)85061-1 |
0.47 |
|
| 1973 |
Nee T, Parr RG, Chang SY. Variation‐perturbation treatment of the molecular interaction energy in H2+ Journal of Chemical Physics. 59: 4911-4914. DOI: 10.1063/1.1680705 |
0.386 |
|
| 1973 |
Simons G, Parr RG, Finlan JM. New alternative to the Dunham potential for diatomic molecules Journal of Chemical Physics. 59: 3229-3234. DOI: 10.1063/1.1680464 |
0.379 |
|
| 1973 |
Henderson GA, Parr RG. Three-dimensional bond-charge models for potential curves of diatomic molecules Theoretical Chemistry Accounts. 31: 103-109. DOI: 10.1007/Bf00527430 |
0.35 |
|
| 1972 |
Parr RG, Finlan JM, Schnuelle GW. Static Charge Distributions Which Generate Exact Potential Curves For Diatomic Molecules. Chemical Physics Letters. 14: 72-73. DOI: 10.1016/0009-2614(72)87144-6 |
0.438 |
|
| 1972 |
Anderson AB, Parr RG. A poisson equation for vibrational potentials of diatomic molecules Theoretical Chemistry Accounts. 26: 301-310. DOI: 10.1007/Bf01036243 |
0.621 |
|
| 1972 |
Jug K, Parr RG. On the rules of Scheibe Theoretical Chemistry Accounts. 24: 147-151. DOI: 10.1007/Bf00641395 |
0.368 |
|
| 1971 |
Weber TA, Parr RG. Hartree-Fock Theory with Exchange Cutoff Physical Review A. 3: 81-86. DOI: 10.1103/Physreva.3.81 |
0.309 |
|
| 1971 |
Simons G, Parr RG. Development of the Bond‐Charge Model for Vibrating Diatomic Molecules Journal of Chemical Physics. 55: 4197-4202. DOI: 10.1063/1.1676736 |
0.41 |
|
| 1971 |
Anderson AB, Parr RG. Diatomic Vibrational Potential Functions from Integration of a Poisson Equation Journal of Chemical Physics. 55: 5490-5493. DOI: 10.1063/1.1675714 |
0.551 |
|
| 1971 |
Brown JE, Parr RG. Vibrational Potential Functions for CO2, OCS, HCN, and N2O Journal of Chemical Physics. 54: 3429-3438. DOI: 10.1063/1.1675361 |
0.376 |
|
| 1971 |
Weber TA, Weare JH, Parr RG. Extensions of the Hulthén Orbital Concept Journal of Chemical Physics. 54: 1865-1871. DOI: 10.1063/1.1675108 |
0.613 |
|
| 1971 |
Anderson AB, Parr RG. Universal force constant relationships and a definition of atomic radius Chemical Physics Letters. 10: 293-296. DOI: 10.1016/0009-2614(71)80291-9 |
0.586 |
|
| 1970 |
Anderson AB, Parr RG. Vibrational Force Constants from Electron Densities Journal of Chemical Physics. 53: 3375-3376. DOI: 10.1063/1.1674492 |
0.569 |
|
| 1970 |
Anderson AB, Parr RG. SINGLE-CENTER VARIATIONAL CALCULATIONS WITH BASIS FUNCTIONS DEPENDING ON r . Journal of Chemical Physics. 53: 4098-4100. DOI: 10.1063/1.1673888 |
0.573 |
|
| 1970 |
Marron MT, Parr RG. Dissociation Of The Hydrogen Molecule--Ion From The Viewpoint Of The Integral Hellmann--Feynman Formula. Journal of Chemical Physics. 52: 2109-2127. DOI: 10.1063/1.1673264 |
0.763 |
|
| 1970 |
Weber TA, Handy NC, Parr RG. Self‐Consistent‐Field Atomic Wavefunctions from Efficient Nested Basis Sets Journal of Chemical Physics. 52: 1501-1507. DOI: 10.1063/1.1673159 |
0.566 |
|
| 1970 |
Marron MT, Handy NC, Parr RG, Silverstone HJ. Solution of the Hartree-Fock problem by expansion onto nested bases International Journal of Quantum Chemistry. 4: 245-255. DOI: 10.1002/Qua.560040303 |
0.792 |
|
| 1969 |
Anderson AB, Handy NC, Parr RG. Relationships between Vibrational Force Constants and Quadrupole Coupling Constants for Molecules and Solids Journal of Chemical Physics. 50: 3634-3635. DOI: 10.1063/1.1671599 |
0.608 |
|
| 1969 |
Weare JH, Weber TA, Parr RG. HULTHEN APPROXIMATIONS TO 1s AND 2p ORBITALS OF ATOMS. Journal of Chemical Physics. 50: 4393-4401. DOI: 10.1063/1.1670909 |
0.641 |
|
| 1969 |
Takahata Y, Parr RG. On the quantum-mechanical virial theorem for molecular bending motions☆ Chemical Physics Letters. 4: 109-110. DOI: 10.1016/0009-2614(69)80068-0 |
0.406 |
|
| 1968 |
Kim H, Parr RG. One‐Center Perturbation Approach to Molecular Electronic Energies. IV. Ten‐Electron Molecules of Type MHk Journal of Chemical Physics. 49: 3071-3083. DOI: 10.1063/1.1670550 |
0.407 |
|
| 1968 |
Parr RG, White RJ. Perturbation‐Theoretic Approach to Potential‐Energy Curves of Diatomic Molecules Journal of Chemical Physics. 49: 1059-1062. DOI: 10.1063/1.1670192 |
0.389 |
|
| 1968 |
Parr RG, Borkman RF. Simple Bond‐Charge Model for Potential‐Energy Curves of Homonuclear Diatomic Molecules Journal of Chemical Physics. 49: 1055-1058. DOI: 10.1063/1.1670191 |
0.418 |
|
| 1968 |
Parr RG, Brown JE. Toward Understanding Vibrations of Polyatomic Molecules Journal of Chemical Physics. 49: 4849-4852. DOI: 10.1063/1.1669969 |
0.371 |
|
| 1968 |
Parr RG, Borkman RF, Marron MT. Integral Virial Theorem and Generalized Differential Hellmann–Feynman Formula Journal of Chemical Physics. 48: 1425-1426. DOI: 10.1063/1.1668837 |
0.682 |
|
| 1968 |
Borkman RF, Parr RG. Toward an Understanding of Potential‐Energy Functions for Diatomic Molecules Journal of Chemical Physics. 48: 1116-1126. DOI: 10.1063/1.1668772 |
0.365 |
|
| 1967 |
Hayes EF, Parr RG. Single-Center Expansions of Molecular Electronic Wavefunctions Progress of Theoretical Physics Supplement. 40: 78-105. DOI: 10.1143/Ptps.40.78 |
0.366 |
|
| 1967 |
Hayes EF, Parr RG. Accurate Single‐Center Expansions with Slater‐Type Orbitals: Hydrogen Atom and Hydrogen Molecule—Ion Journal of Chemical Physics. 46: 3577-3585. DOI: 10.1063/1.1841260 |
0.407 |
|
| 1967 |
Hauk P, Hojing K, Parr RG, Hameka HF. One-center perturbation approach to molecular electronic energies. III. One-electron systems The Journal of Chemical Physics. 47: 2677-2684. DOI: 10.1063/1.1712284 |
0.424 |
|
| 1967 |
King HF, Stanton RE, Kim H, Wyatt RE, Parr RG. Corresponding Orbitals and the Nonorthogonality Problem in Molecular Quantum Mechanics Journal of Chemical Physics. 47: 1936-1941. DOI: 10.1063/1.1712221 |
0.545 |
|
| 1967 |
Epstein ST, Hurley AC, Wyatt RE, Parr RG. Integrated and Integral Hellmann—Feynman Formulas The Journal of Chemical Physics. 47: 1275-1286. DOI: 10.1063/1.1712080 |
0.492 |
|
| 1967 |
Hayes EF, Parr RG. Determination of Accurate Single‐Center Expansions with Slater‐Type Orbitals: The H3 System Journal of Chemical Physics. 47: 3961-3967. DOI: 10.1063/1.1701559 |
0.386 |
|
| 1967 |
Melrose MP, Parr RG. Some integral Hellmann-Feynman calculations on hydrogen peroxide and ammonia Theoretical Chemistry Accounts. 8: 150-156. DOI: 10.1007/Bf00526370 |
0.33 |
|
| 1966 |
Parr RG, Weare JH. Hulthén Orbital and Hulthén Correlation Factor for the Ground State of Heliumlike Systems Progress of Theoretical Physics. 36: 854-855. DOI: 10.1143/Ptp.36.854 |
0.563 |
|
| 1966 |
Lowe JP, Parr RG. Semiempirical treatment of hindered rotation in simple hydrides and halosubstituted ethanelike molecules The Journal of Chemical Physics. 44: 3001-3009. DOI: 10.1063/1.1727170 |
0.556 |
|
| 1965 |
Wyatt RE, Parr RG. Theory of the Origin of the Internal‐Rotation Barrier in the Ethane Molecule. I Journal of Chemical Physics. 43: 1529-1545. DOI: 10.1063/1.1701493 |
0.608 |
|
| 1965 |
Lowe JP, Parr RG. Internal rotation in hydrogen peroxide and methyl alcohol: A simple electrostatic model The Journal of Chemical Physics. 43: 2565-2566. DOI: 10.1063/1.1697171 |
0.453 |
|
| 1965 |
Hauk P, Parr RG. One‐Center Perturbation Approach to Molecular Electronic Energies. II. Exact Wavefunctions and Energies for H2+‐Like Molecular Puffs Journal of Chemical Physics. 43: 548-552. DOI: 10.1063/1.1696779 |
0.385 |
|
| 1965 |
Gimarc BM, Cooney WA, Parr RG. Range of Electron Correlation in the Helium Atom Journal of Chemical Physics. 42: 21-25. DOI: 10.1063/1.1695678 |
0.377 |
|
| 1964 |
Kim HJ, Parr RG. Integral Hellmann—Feynman Theorem Journal of Chemical Physics. 41: 2892-2897. DOI: 10.1063/1.1726371 |
0.394 |
|
| 1964 |
Zung JT, Parr RG. Approximate Hartree—Fock Wavefunction for the Helium Atom Journal of Chemical Physics. 41: 2888-2892. DOI: 10.1063/1.1726370 |
0.468 |
|
| 1964 |
Wyatt RE, Parr RG. One‐Electron Perturbations in Self‐Consistent Field Theory The Journal of Chemical Physics. 41: 514-520. DOI: 10.1063/1.1725900 |
0.498 |
|
| 1964 |
Wyatt RE, Parr RG. Origin of the Barrier Hindering Internal Rotation in Ethane The Journal of Chemical Physics. 41: 3262-3263. DOI: 10.1063/1.1725713 |
0.444 |
|
| 1964 |
Turner AG, Saturno AF, Hauk P, Parr RG. Description of the Distribution of Electrons in the Methane Molecule Journal of Chemical Physics. 40: 1919-1928. DOI: 10.1063/1.1725423 |
0.434 |
|
| 1964 |
Turner AG, Honig BH, Parr RG, Hoyland JR. Off-Center Hydrogen Atom Calculations Journal of Chemical Physics. 40: 3216-3220. DOI: 10.1063/1.1724988 |
0.366 |
|
| 1963 |
Bishop DM, Hoyland JR, Parr RG. Simple one-centre calculation of breathing force constants and equilibrium internuclear distances for NH3, H2O and HF Molecular Physics. 6: 467-476. DOI: 10.1080/00268976300100521 |
0.315 |
|
| 1963 |
Karplus M, Parr RG. An Approach to the Internal Rotation Problem The Journal of Chemical Physics. 38: 1547-1552. DOI: 10.1063/1.1776918 |
0.41 |
|
| 1963 |
Hauk P, Parr RG, Hameka HF. One-center perturbation approach to molecular electronic energies. I. Exposition of the method The Journal of Chemical Physics. 39: 2081-2084. DOI: 10.1063/1.1734586 |
0.437 |
|
| 1963 |
Hoyland JR, Parr RG. Magnetic Properties of Molecules from One‐Center Wavefunctions. Theory and Application to the Hydrogen Molecule Journal of Chemical Physics. 38: 2991-2998. DOI: 10.1063/1.1733632 |
0.329 |
|
| 1963 |
Parr RG. Theories of electrons in molecules Journal of Physics and Chemistry of Solids. 24: 1150-1151. DOI: 10.1016/0022-3697(63)90032-5 |
0.376 |
|
| 1961 |
Companion AL, Parr RG. Remark on the Mulliken Approximation for Two‐Center Electron Distributions Journal of Chemical Physics. 35: 2268-2269. DOI: 10.1063/1.1732270 |
0.331 |
|
| 1961 |
Parr RG, Snyder LC. Perturbation Theory Calculations Journal of Chemical Physics. 35: 1898-1899. DOI: 10.1063/1.1732168 |
0.32 |
|
| 1961 |
Ludwig OG, Parr RG. On the Introduction of Arbitrary Angular Peakedness into Atomic Orbitals Journal of Chemical Physics. 35: 754-755. DOI: 10.1063/1.1732004 |
0.358 |
|
| 1961 |
Snyder LC, Parr RG. Problems in Perturbation Theory Calculation of Diamagnetic Susceptibility and Nuclear Magnetic Shielding in Molecules. Illustration with the Hydrogen Atom Journal of Chemical Physics. 34: 837-842. DOI: 10.1063/1.1731683 |
0.345 |
|
| 1961 |
Snyder LC, Parr RG. Extraordinary Basic Functions in Valence Theory Journal of Chemical Physics. 34: 1661-1665. DOI: 10.1063/1.1701061 |
0.511 |
|
| 1960 |
Parr RG. Three Remarks on Molecular Orbital Theory of Complex Molecules Journal of Chemical Physics. 33: 1184-1199. DOI: 10.1063/1.1731354 |
0.406 |
|
| 1960 |
Saturno AF, Parr RG. A One‐Center Wave Function for the Methane Molecule Journal of Chemical Physics. 33: 22-27. DOI: 10.1063/1.1731083 |
0.374 |
|
| 1960 |
Parks JM, Parr RG. Theory of Electronic Excitation and Reorganization in the Formaldehyde Molecule Journal of Chemical Physics. 32: 1657-1681. DOI: 10.1063/1.1731001 |
0.413 |
|
| 1958 |
Saturno AF, Parr RG. Improved Simple Analytical Wave Functions for Atoms Journal of Chemical Physics. 29: 490-493. DOI: 10.1063/1.1744529 |
0.367 |
|
| 1958 |
Snyder LC, Parr RG. Some Extraordinary Functions for Improving Calculations of Electronic Energies Journal of Chemical Physics. 28: 1250-1251. DOI: 10.1063/1.1744382 |
0.432 |
|
| 1958 |
Joy HW, Parr RG. A One‐Center Wave Function for the Hydrogen Molecule Journal of Chemical Physics. 28: 448-453. DOI: 10.1063/1.1744156 |
0.369 |
|
| 1958 |
Parks JM, Parr RG. Theory of Separated Electron Pairs Journal of Chemical Physics. 28: 335-345. DOI: 10.1063/1.1744119 |
0.426 |
|
| 1957 |
Parr RG. 1s Orbitals as Base Functions for Molecular Calculations Journal of Chemical Physics. 26: 428-428. DOI: 10.1063/1.1743320 |
0.376 |
|
| 1956 |
Lykos PG, Parr RG. On the Pi‐Electron Approximation and Its Possible Refinement Journal of Chemical Physics. 24: 1166-1173. DOI: 10.1063/1.1742733 |
0.351 |
|
| 1956 |
Parr RG, Ellison FO, Lykos PG. Generalized Antisymmetrized Product Wave Functions for Atoms and Molecules Journal of Chemical Physics. 24: 1106-1106. DOI: 10.1063/1.1742692 |
0.324 |
|
| 1955 |
Parr RG, Pariser R. On the Electronic Structure and Electronic Spectra of Ethylene‐Like Molecules Journal of Chemical Physics. 23: 711-725. DOI: 10.1063/1.1742084 |
0.459 |
|
| 1953 |
Pariser R, Parr RG. A Semi‐Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. II Journal of Chemical Physics. 21: 767-776. DOI: 10.1063/1.1699030 |
0.418 |
|
| 1953 |
Fumi FG, Parr RG. Electronic States of Diatomic Molecules: The Oxygen Molecule Journal of Chemical Physics. 21: 1864-1868. DOI: 10.1063/1.1698680 |
0.406 |
|
| 1952 |
Parr RG, Crawford BL. On Quantum-Mechanical Methods in Valence Theory. Proceedings of the National Academy of Sciences of the United States of America. 38: 547-53. PMID 16589144 DOI: 10.1073/Pnas.38.6.547 |
0.497 |
|
| 1952 |
Parr RG. A Method for Estimating Electronic Repulsion Integrals Over LCAO MO'S in Complex Unsaturated Molecules Journal of Chemical Physics. 20: 1499-1499. DOI: 10.1063/1.1700802 |
0.321 |
|
| 1951 |
Parr RG. On LCAO Molecular Orbital Schemes and Theoretical Resonance Energies Journal of Chemical Physics. 19: 799-800. DOI: 10.1063/1.1748374 |
0.307 |
|
| 1951 |
Parr RG, Taylor GR. LCAOSelf‐Consistent Field Calculation of the Twisting Frequency and π‐Electron Energy Levels of Allene The Journal of Chemical Physics. 19: 497-501. DOI: 10.1063/1.1748254 |
0.413 |
|
| 1951 |
Mulliken RS, Parr RG. LCAO molecular orbital computation of resonance energies of benzene and butadiene, with general analysis of theoretical versus thermochemical resonance energies The Journal of Chemical Physics. 19: 1271-1278. DOI: 10.1063/1.1748011 |
0.58 |
|
| 1951 |
Rüdenberg K, Parr RG. A Mobile Electron Model for Aromatic Molecules The Journal of Chemical Physics. 19: 1268-1270. DOI: 10.1063/1.1748010 |
0.372 |
|
| 1950 |
PARR RG, CRAWFORD BL. A physical theory of burning of double-base rocket propellants. I. The Journal of Physical and Colloid Chemistry. 54: 929-54. PMID 15422548 DOI: 10.1021/J150480A021 |
0.545 |
|
| 1950 |
Parr RG, Craig DP, Ross IG. Molecular Orbital Calculations of the Lower Excited Electronic Levels of Benzene, Configuration Interaction Included Journal of Chemical Physics. 18: 1561-1563. DOI: 10.1063/1.1747540 |
0.377 |
|
| 1950 |
Parr RG, Mulliken RS. LCAO Self‐Consistent Field Calculation of the π‐Electron Energy Levels of cis‐ and trans−1,3‐Butadiene Journal of Chemical Physics. 18: 1338-1346. DOI: 10.1063/1.1747474 |
0.591 |
|
| 1949 |
Sun CE, Parr RG, Crawford BL. On the Detection and Determination of Redundant Vibrational Coordinates Journal of Chemical Physics. 17: 840-840. DOI: 10.1063/1.1747412 |
0.519 |
|
| 1949 |
Crawford BL, Parr RG. Molecular orbital calculations of vibrational force constants. II. The ring-twisting constants of benzene The Journal of Chemical Physics. 17: 726-733. DOI: 10.1063/1.1747376 |
0.587 |
|
| 1948 |
Parr RG, Crawford BL. Molecular orbital calculations of vibrational force constants. I. Ethylene The Journal of Chemical Physics. 16: 526-532. DOI: 10.1063/1.1746930 |
0.599 |
|
| 1948 |
Crawford BL, Parr RG. Simple expressions for the heat capacities of gases The Journal of Chemical Physics. 16: 233-236. DOI: 10.1063/1.1746847 |
0.527 |
|
| 1948 |
Parr RG, Crawford BL. On certain integrals useful in molecular orbital calculations The Journal of Chemical Physics. 16: 1049-1056. DOI: 10.1063/1.1746722 |
0.588 |
|
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