cached image

Roy McWeeny - Publications

Affiliations: 
University of Pisa, Pisa, Toscana, Italy 
Area:
Theoretical Chemistry
Website:
http://en.wikipedia.org/wiki/Roy_McWeeny

91 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2008 Li J, Duke BJ, Klapötke TM, McWeeny R. Spin density of spin-free valence bond wave functions and its implementation in VB2000 Journal of Theoretical and Computational Chemistry. 7: 853-867. DOI: 10.1142/S0219633608004167  1
2007 McWeeny R. The quantum mechanics of cohesion Collection of Czechoslovak Chemical Communications. 72: 252-268. DOI: 10.1135/cccc20070252  1
2007 McWeeny R. Spiers memorial lecture - Quantum chemistry: The first seventy years Faraday Discussions. 135: 13-30. DOI: 10.1039/b615518a  1
2002 Li J, McWeeny R. Formulation of Strutinsky's method for atomic systems in the extended Kohn-Sham scheme International Journal of Quantum Chemistry. 89: 217-226. DOI: 10.1002/qua.10290  1
2001 Tao J, Gori-Giorgi P, Perdew JP, McWeeny R. Uniform electron gas from the Colle-Salvetti functional: Missing long-range correlations Physical Review a - Atomic, Molecular, and Optical Physics. 63: 1-5. DOI: 10.1103/Physreva.63.032513  1
1999 McWeeny R. Valence bond theory a re-examination of concepts and methodology Theoretical and Computational Chemistry. 6: 365-401. DOI: 10.1016/S1380-7323(99)80015-6  1
1999 McWeeny R. On the Einstein-Podolsky-Rosen Paradox Advances in Quantum Chemistry. 36: 365-384. DOI: 10.1016/S0065-3276(08)60492-X  1
1999 McWeeny R, Amovilli C. Locality and nonlocality in quantum mechanics: A two-proton EPR experiment * Dedicated to George Hall—a master-builder of mathematical models. International Journal of Quantum Chemistry. 74: 573. DOI: 10.1002/(Sici)1097-461X(1999)74:5<573::Aid-Qua13>3.3.Co;2-K  1
1999 McWeeny R, Amovilli C. Locality and nonlocality in quantum mechanics: A two-proton EPR experiment International Journal of Quantum Chemistry. 74: 573-584. DOI: 10.1002/(Sici)1097-461X(1999)74:5<573::Aid-Qua13>3.0.Co;2-T  1
1999 Mcweeny R. An ab initio form of classical valence-bond theory International Journal of Quantum Chemistry. 74: 87-96. DOI: 10.1002/(Sici)1097-461X(1999)74:2<87::Aid-Qua5>3.0.Co;2-E  1
1998 McWeeny R. Separability of Quantum Systems: A Density Matrix Approach Advances in Quantum Chemistry. 31: 15-35. DOI: 10.1016/S0065-3276(08)60181-1  1
1997 Pavlov RL, Maruani J, Delchev YI, McWeeny R. Density functional theory for open-shell systems using a local-scaling transformation scheme. I. Single-density energy functional International Journal of Quantum Chemistry. 65: 241-256. DOI: 10.1002/(Sici)1097-461X(1997)65:3<241::Aid-Qua5>3.0.Co;2-W  1
1997 Mohallem JR, Vianna RO, Quintão AD, Pavão AC, McWeeny R. Pauling's resonating valence bond theory of metals: Some studies on lithium clusters Zeitschrift Fur Physik D-Atoms Molecules and Clusters. 42: 135-143.  1
1996 McWeeny R. Ionization and attachment in valence bond theory Chemical Physics. 204: 463-468. DOI: 10.1016/0301-0104(95)00329-0  1
1995 Amovilli C, McWeeny R. Molecular interactions: a study of charge transfer effects Chemical Physics. 198: 71-77. DOI: 10.1016/0301-0104(95)00105-W  1
1995 Wu W, McWeeny R. A study of the C-Li bond in methyllithium and of the potential energy surface for bond breaking Journal of Molecular Structure: Theochem. 341: 279-288. DOI: 10.1016/0166-1280(95)93229-G  1
1994 McWeeny R. Density functions and density functionals Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties. 69: 727-735. DOI: 10.1080/01418639408240141  1
1994 Wu W, McWeeny R. Valence bond calculations of the potential energy surface for CH 4→CH3+H The Journal of Chemical Physics. 101: 4826-4831.  1
1992 McWeeny R. The electron affinity of H2 : a valence bond study Journal of Molecular Structure: Theochem. 261: 403-413. DOI: 10.1016/0166-1280(92)87089-I  1
1992 Mallion R, Mcweeny R, O'Leary B. Charles alfred coulson Journal of Molecular Structure: Theochem. 259: xv-xx. DOI: 10.1016/0166-1280(92)87002-H  1
1991 McWeeny R. On the nature of the oxygen double bond Journal of Molecular Structure: Theochem. 229: 29-38. DOI: 10.1016/0166-1280(91)90136-8  1
1991 Amovilli C, McWeeny R. Shape and similarity: two aspects of molecular recognition Journal of Molecular Structure: Theochem. 227: 1-9. DOI: 10.1016/0166-1280(91)85268-C  1
1991 Amovilli C, Harcourt RD, McWeeny R. Correlation energy and the use of Linnett-type orbitals in VB calculations for benzene and pyridine Chemical Physics Letters. 187: 494-499. DOI: 10.1016/0009-2614(91)80289-A  1
1990 Amovilli C, McWeeny R. A matrix partitioning approach to the calculation of intermolecular potentials. General theory and some examples Chemical Physics. 140: 343-361. DOI: 10.1016/0301-0104(90)80002-F  1
1989 McWeeny R. Valence Bond Theory. A Tribute To The Pioneers Of 1927-1935 Pure and Applied Chemistry. 61: 2087-2101. DOI: 10.1351/pac198961122087  1
1988 McWeeny R, Jorge FE. Hybridization in valence bond theory: The water molecule Journal of Molecular Structure: Theochem. 169: 459-468. DOI: 10.1016/0166-1280(88)80277-X  1
1988 McWeeny R. Classical structures in modern valence bond theory Theoretica Chimica Acta. 73: 115-122. DOI: 10.1007/Bf00528198  1
1986 Amovilli C, McWeeny R. Perturbation calculations of molecular interaction energies: an example, HF....HF Chemical Physics Letters. 128: 11-17. DOI: 10.1016/0009-2614(86)80137-3  1
1986 McWeeny R. Currents, kinetic energy, and molecular magnetism Journal of Chemical Sciences: Formerly: Proceedings (Chemical Sciences). 96: 263-273. DOI: 10.1007/BF02974159  1
1985 Jaszunski M, McWeeny R. Time-dependent hartree-fock calculations of dispersion energy Molecular Physics. 55: 1275-1286. DOI: 10.1080/00268978500102021  1
1985 McWeeny R, Sutcliffe BT. Fundamentals of Self-Consistent-Field (SCF), Hartree-Fock (HF), Multi-Configuration (MC)SCF and Configuration Interaction (CI) schemes Computer Physics Reports. 2: 219-278. DOI: 10.1016/0167-7977(85)90009-7  1
1985 McWeeny R. Electron density and response theory Journal of Molecular Structure: Theochem. 24: 231-242. DOI: 10.1016/0166-1280(85)80167-6  1
1983 Mcweeny R. Time-dependent hartree-fock theory and its multiconfiguration generalization Journal of Molecular Structure: Theochem. 93: 1-14. DOI: 10.1016/0166-1280(83)80088-8  1
1983 Amaral OAV, McWeeny R. Simple molecular wavefunctions with correlation corrections Theoretica Chimica Acta. 64: 171-180. DOI: 10.1007/BF00551394  1
1982 Jaszuńsk M, McWeeny R. Calculations of frequency-dependent properties by multiconfiguration time-dependent hartree-fock theory Molecular Physics. 46: 863-873. DOI: 10.1080/00268978200101641  1
1982 Jaszu?ski M, Pickup BT, McWeeny R. Problems in electron propagator calculations of the correlation energy Chemical Physics Letters. 90: 167-171. DOI: 10.1016/0009-2614(82)80018-3  1
1980 McWeeny R, Pickup BT. Quantum theory of molecular electronic structure Reports On Progress in Physics. 43: 1065-1144. DOI: 10.1088/0034-4885/43/9/001  1
1980 McWeeny R, Newbould LM. Molecular wavefunctions in geminal product approximation Molecular Physics. 39: 353-359. DOI: 10.1080/00268978000100301  1
1978 Firsht D, Pickup BT, McWeeny R. The generalized SCF transition operator Chemical Physics. 29: 67-76. DOI: 10.1016/0301-0104(78)85062-9  1
1977 Dodds JL, McWeeny R, Sadlejj AJ. Self-consistent perturbation theory generalization for perturbation-dependent non-orthogonal basis set Molecular Physics. 34: 1779-1791c. DOI: 10.1080/00268977700102961  1
1977 Dodds JL, McWeeny R, Raynes WT, Riley JP. SCF theory for multiple perturbations Molecular Physics. 33: 611-617. DOI: 10.1080/00268977700100561  1
1976 Firsht D, McWeeny R. SCF theory for excited states II. Some applications to hole states of free atoms Molecular Physics. 32: 1637-1649. DOI: 10.1080/00268977600102961  1
1975 Dacre PD, Watts CJ, Williams GRJ, Williams GR, McWeeny R. Molecular MCSCF calculations by direct minimization I. The single excitation MCSCF method Molecular Physics. 30: 1203-1211. DOI: 10.1080/00268977500102741  1
1975 McWeeny R. Effective hamiltonians and orbital optimization Chemical Physics Letters. 35: 13-16. DOI: 10.1016/0009-2614(75)85578-3  1
1975 Norbeck JM, McWeeny R. The use of biorthogonal sets in valence bond calculations Chemical Physics Letters. 34: 206-210. DOI: 10.1016/0009-2614(75)85256-0  1
1974 McWeeny R. SCF theory for excited states I. Optimal orbitals for the states of a configuration Molecular Physics. 28: 1273-1282. DOI: 10.1080/00268977400102581  1
1973 Mcweeny R. Natural units in atomic and molecular physics Nature. 243: 196-198. DOI: 10.1038/243196a0  1
1973 Kleiner M, McWeeny R. Valence-electron-only calculations of electronic structure Chemical Physics Letters. 19: 476-479. DOI: 10.1016/0009-2614(73)85129-2  1
1972 McWeeny R, Velenik AA. On the calculation of inner shell ionization energies and E.S.C.A. shifts Molecular Physics. 24: 1421-1430. DOI: 10.1080/00268977200102481  1
1972 Dodds JL, McWeeny R. Orbital energies and Koopmans' theorem in open-shell Hartree-Fock theory Chemical Physics Letters. 13: 9-12. DOI: 10.1016/0009-2614(72)80030-7  1
1971 McWeeny R, Brink GO, Sutcliffe BT. Methods of Molecular Quantum Mechanics Physics Today. 24: 50. DOI: 10.1063/1.3022743  1
1971 Edwards TG, McWeeny R. Magnetic properties of conjugated molecules Chemical Physics Letters. 10: 283-286. DOI: 10.1016/0009-2614(71)80288-9  1
1971 McWeeny R. Gauge invariance and the magnetic properties of molecules Chemical Physics Letters. 9: 341-342. DOI: 10.1016/0009-2614(71)80236-1  1
1969 McWeeny R, Mason R, Towl ADC. The geometries of and bonding in certain transition metal complexes Discussions of the Faraday Society. 47: 20-26. DOI: 10.1039/DF9694700020  1
1968 McWeeny R, Del Re G. Criteria for bond orbitals and optimum hybrids Theoretica Chimica Acta. 10: 13-22. DOI: 10.1007/BF00529039  1
1968 Cook DB, McWeeny R. Approximation methods for all-electron calculations. The formaldehyde molecule Chemical Physics Letters. 1: 575-578.  1
1968 McWeeny R, Diercksen G. Self-consistent perturbation theory. II. Extension to open shells The Journal of Chemical Physics. 49: 4852-4856.  1
1968 McWeeny R. Multi-configuration SCF calculations Symposia of the Faraday Society. 2: 7-14.  1
1968 Cooper IL, Mcweeny R. Studies in configuration interaction. II. Determination of charge- and spin-density functions in π-electron systems The Journal of Chemical Physics. 49: 3223-3228.  1
1967 Cook DB, Hollis PC, Mcweeny R. Approximate ab initio calculations on polyatomic molecules Molecular Physics. 13: 553-571. DOI: 10.1080/00268976700101481  1
1967 Magnasco V, Musso GF, Mcweeny R. Quantum Mechanics of the H2-H2 Interaction. III. Nonorthogonal SCF-GF Calculations in the One-Configuration Approximation The Journal of Chemical Physics. 47: 4617-4628.  1
1966 Mcweeny R, Steiner E. The Theory of Pair-Correlated Wave Functions Advances in Quantum Chemistry. 2: 93-117. DOI: 10.1016/S0065-3276(08)60073-8  1
1966 Greenwood HH, McWeeny R. Reactivity Indices in Conjugated Molecules: The Present Position Advances in Physical Organic Chemistry. 4: 73-145. DOI: 10.1016/S0065-3160(08)60353-6  1
1966 Cooper IL, Mcweeny R. Studies in configuration interaction. I. Matrix elements between spin-coupled functions The Journal of Chemical Physics. 45: 226-234.  1
1965 Mcweeny R. On the origin of spin-Hamiltonian parameters The Journal of Chemical Physics. 42: 1717-1725.  1
1965 McWeeny R, Yonezawa F. Spin densities and the heisenberg exchange interaction The Journal of Chemical Physics. 43: S120-S123.  1
1965 Klessinger M, McWeeny R. Self-consistent group calculations on polyatomic molecules. I. Basic theory with an application to methane The Journal of Chemical Physics. 42: 3343-3354.  1
1963 McWeeny R. Discussion on statistical theory of atoms Reviews of Modern Physics. 35: 510-511. DOI: 10.1103/RevModPhys.35.510  1
1963 McWeeny R, Sutcliffe BT. Spin polarization effects in paramagnetic molecules calculations on the nh2 radical Molecular Physics. 6: 493-502. DOI: 10.1080/00268976300100551  1
1962 McWeeny R. Perturbation theory for the fock-dirac density matrix Physical Review. 126: 1028-1034. DOI: 10.1103/PhysRev.126.1028  1
1962 Maddox IJ, McWeeny R. Ring currents in aromatic molecules The Journal of Chemical Physics. 36: 2353-2354.  1
1961 McWeeny R. Zero-field splitting of molecular zeeman levels The Journal of Chemical Physics. 34: 399-401.  1
1961 McWeeny R. Comment on the calculation of zero-field splittings The Journal of Chemical Physics. 34: 1065-1066.  1
1960 McWeeny R. Some recent advances in density matrix theory Reviews of Modern Physics. 32: 335-369. DOI: 10.1103/RevModPhys.32.335  1
1959 McWeeny R. Hartree-Fock Theory with Nonorthogonal Basis Functions Physical Review. 114: 1528-1529. DOI: 10.1103/PhysRev.114.1528  1
1959 Peacock TE, McWeeny R. A Self-consistent Calculation of the Graphite π Band Proceedings of the Physical Society. 74: 385-394. DOI: 10.1088/0370-1328/74/4/301  1
1958 McWeeny R. Ring currents and proton magnetic resonance in aromatic molecules Molecular Physics. 1: 311-321. DOI: 10.1080/00268975800100381  1
1957 McWeeny R. Electronic absorption spectra of heterocyclic systems I: A comparison of theoretical methods: Pyridine and pyrazine Proceedings of the Physical Society. Section A. 70: 593-604. DOI: 10.1088/0370-1298/70/8/305  1
1957 McWeeny R, Peacock TE. The electronic structure and spectra of some nitrogen heterobenzenes Proceedings of the Physical Society. Section A. 70: 41-50. DOI: 10.1088/0370-1298/70/1/306  1
1953 McWeeny R. The diamagnetic anisotropy of large aromatic systems V: Interpretation of the results Proceedings of the Physical Society: Section A. 66: 714-720. DOI: 10.1088/0370-1298/66/8/306  1
1952 McWeeny R. The diamagnetic anisotropy of large aromatic systems IV: The polyacenes Proceedings of the Physical Society. Section A. 65: 839-845. DOI: 10.1088/0370-1298/65/10/308  1
1952 Mcweeny R. Errata: Charge Densities in Conjugated Systems Journal of Chemical Physics. 20: 920. DOI: 10.1063/1.1700602  1
1951 McWeeny R. The diamagnetic anisotropy of large aromatic systems parts I and II Proceedings of the Physical Society. Section A. 64: 261-275. DOI: 10.1088/0370-1298/64/3/305  1
1951 McWeeny R. The diamagnetic anisotropy of large aromatic systems: III structures with hexagonal symmetry Proceedings of the Physical Society. Section A. 64: 921-930. DOI: 10.1088/0370-1298/64/10/309  1
1951 Mcweeny R. Charge densities in conjugated systems [15] The Journal of Chemical Physics. 19: 1614-1615. DOI: 10.1063/1.1748146  1
1950 McWEENY R. Gaussian approximations to wave functions. Nature. 166: 21-2. PMID 15439092 DOI: 10.1038/166021a0  1
1949 McWeeny R. The computation of wave functions in momentum space - II: The hydrogen molecule ion Proceedings of the Physical Society. Section A. 62: 519-528. DOI: 10.1088/0370-1298/62/8/307  1
1949 McWeeny R, Coulson CA. The computation of wave functions in momentum space - I: The helium atom Proceedings of the Physical Society. Section A. 62: 509-518. DOI: 10.1088/0370-1298/62/8/306  1
1949 McWeeny R. Note on the iterative method in nuclear problems Mathematical Proceedings of the Cambridge Philosophical Society. 45: 315-317. DOI: 10.1017/S0305004100024889  1
1949 McWeeny R. Diamagnetic anisotropy of p-polyphenyls [11] The Journal of Chemical Physics. 17: 1341.  1
1948 McWeeny R, Coulson CA. Quantum mechanics of the anharmonic oscillator Mathematical Proceedings of the Cambridge Philosophical Society. 44: 413-422. DOI: 10.1017/S0305004100024415  1
Show low-probability matches.