| Year |
Citation |
Score |
| 2020 |
Pickup BT, Fowler PW. A Correlated Source-Sink-Potential Model Consistent with the Meir-Wingreen Formula. The Journal of Physical Chemistry. A. 124: 6928-6944. PMID 32786656 DOI: 10.1021/Acs.Jpca.0C01711 |
0.609 |
|
| 2019 |
Fowler PW, Borg M, Pickup BT, Sciriha I. Molecular graphs and molecular conduction: the d-omni-conductors. Physical Chemistry Chemical Physics : Pccp. PMID 31854407 DOI: 10.1039/C9Cp05792G |
0.579 |
|
| 2019 |
Fowler PW, Pickup BT. In search of Coulson's lost theorem. The Journal of Chemical Physics. 151: 151101. PMID 31640384 DOI: 10.1063/1.5128624 |
0.48 |
|
| 2017 |
Fowler PW, Sciriha I, Borg M, Seville VE, Pickup BT. Near omni-conductors and insulators: Alternant hydrocarbons in the SSP model of ballistic conduction. The Journal of Chemical Physics. 147: 164115. PMID 29096467 DOI: 10.1063/1.4995544 |
0.566 |
|
| 2017 |
Fowler PW, Pickup BT, Sciriha I, Borg M. Spectra and structural polynomials of graphs of relevance to the theory of molecular conduction Ars Mathematica Contemporanea. 13: 379-408. DOI: 10.26493/1855-3974.1226.A00 |
0.598 |
|
| 2016 |
Pickup BT, Fowler PW, Sciriha I. A Hückel source-sink-potential theory of Pauli spin blockade in molecular electronic devices. The Journal of Chemical Physics. 145: 204113. PMID 27908125 DOI: 10.1063/1.4967957 |
0.613 |
|
| 2015 |
Pickup BT, Fowler PW, Borg M, Sciriha I. A new approach to the method of source-sink potentials for molecular conduction. The Journal of Chemical Physics. 143: 194105. PMID 26590525 DOI: 10.1063/1.4935716 |
0.607 |
|
| 2014 |
Fowler PW, Pickup BT, Todorova TZ, Borg M, Sciriha I. Omni-conducting and omni-insulating molecules. The Journal of Chemical Physics. 140: 054115. PMID 24511930 DOI: 10.1063/1.4863559 |
0.577 |
|
| 2013 |
Sciriha I, Debono M, Borg M, Fowler PW, Pickup BT. Interlacing-extremal graphs Ars Mathematica Contemporanea. 6: 261-278. DOI: 10.26493/1855-3974.275.574 |
0.444 |
|
| 2013 |
Fowler PW, Pickup BT, Todorova TZ, De Los Reyes R, Sciriha I. Omni-conducting fullerenes Chemical Physics Letters. 568: 33-35. DOI: 10.1016/J.Cplett.2013.03.022 |
0.561 |
|
| 2011 |
Ross AJ, Dreiocker F, Schäfer M, Oomens J, Meijer AJ, Pickup BT, Jackson RF. Evidence for the role of tetramethylethylenediamine in aqueous Negishi cross-coupling: synthesis of nonproteinogenic phenylalanine derivatives on water. The Journal of Organic Chemistry. 76: 1727-34. PMID 21319826 DOI: 10.1021/Jo102334C |
0.419 |
|
| 2011 |
Fowler PW, Pickup BT, Todorova TZ. A graph-theoretical model for ballistic conduction in single-molecule conductors Pure and Applied Chemistry. 83: 1515-1528. DOI: 10.1351/Pac-Con-10-10-16 |
0.608 |
|
| 2009 |
Fowler PW, Pickup BT, Todorova TZ, Myrvold W. Conduction in graphenes. The Journal of Chemical Physics. 131: 244110. PMID 20059057 DOI: 10.1063/1.3272669 |
0.571 |
|
| 2009 |
Fowler PW, Pickup BT, Todorova TZ, Myrvold W. A selection rule for molecular conduction. The Journal of Chemical Physics. 131: 044104. PMID 19655834 DOI: 10.1063/1.3182849 |
0.51 |
|
| 2009 |
Fowler PW, Pickup BT, Todorova TZ, Pisanski T. Fragment analysis of single-molecule conduction. The Journal of Chemical Physics. 130: 174708. PMID 19425799 DOI: 10.1063/1.3124828 |
0.581 |
|
| 2008 |
Fowler PW, Pickup BT, Todorova TZ. Equiconducting molecular conductors Chemical Physics Letters. 465: 142-146. DOI: 10.1016/J.Cplett.2008.09.048 |
0.604 |
|
| 2008 |
Pickup BT, Fowler PW. An analytical model for steady-state currents in conjugated systems Chemical Physics Letters. 459: 198-202. DOI: 10.1016/J.Cplett.2008.05.062 |
0.585 |
|
| 2007 |
Grant JA, Pickup BT, Sykes MJ, Kitchen CA, Nicholls A. The Gaussian Generalized Born model: application to small molecules. Physical Chemistry Chemical Physics : Pccp. 9: 4913-22. PMID 17912422 DOI: 10.1039/B707574J |
0.629 |
|
| 2007 |
Grant JA, Pickup BT, Sykes MJ, Kitchen CA, Nicholls A. A simple formula for dielectric polarisation energies: The Sheffield Solvation Model Chemical Physics Letters. 441: 163-166. DOI: 10.1016/J.Cplett.2007.05.008 |
0.437 |
|
| 2006 |
Grant JA, Haigh JA, Pickup BT, Nicholls A, Sayle RA. Lingos, finite state machines, and fast similarity searching. Journal of Chemical Information and Modeling. 46: 1912-8. PMID 16995721 DOI: 10.1021/Ci6002152 |
0.553 |
|
| 2005 |
Haigh JA, Pickup BT, Grant JA, Nicholls A. Small molecule shape-fingerprints. Journal of Chemical Information and Modeling. 45: 673-84. PMID 15921457 DOI: 10.1021/Ci049651V |
0.573 |
|
| 2001 |
Grant JA, Pickup BT, Nicholls A. A smooth permittivity function for Poisson–Boltzmann solvation methods Journal of Computational Chemistry. 22: 608-640. DOI: 10.1002/Jcc.1032 |
0.614 |
|
| 2000 |
Deleuze MS, Pickup BT, Wilton DJ. Calculation of Molecular Response Properties with the Second-Order Coupled Perturbed Electron Propagator International Journal of Quantum Chemistry. 77: 625-640. DOI: 10.1002/(Sici)1097-461X(2000)77:3<625::Aid-Qua4>3.0.Co;2-K |
0.486 |
|
| 1997 |
Dunmur D, Grayson M, Pickup B, Wilson M. The computation of molecular properties of flexible molecules Molecular Physics. 90: 179-187. DOI: 10.1080/00268979709482599 |
0.441 |
|
| 1996 |
Grant JA, Gallardo MA, Pickup BT. A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape Journal of Computational Chemistry. 17: 1653-1666. DOI: 10.1002/(Sici)1096-987X(19961115)17:14<1653::Aid-Jcc7>3.0.Co;2-K |
0.435 |
|
| 1995 |
Calais JL, Pickup BT, Deleuze M, Delhalle J. Translation symmetry for many-electron functions European Journal of Physics. 16: 179-186. DOI: 10.1088/0143-0807/16/4/007 |
0.428 |
|
| 1995 |
Osipov MA, Pickup BT, Dunmur DA. A new twist to molecular chirality: intrinsic chirality indices Molecular Physics. 84: 1193-1206. DOI: 10.1080/00268979500100831 |
0.303 |
|
| 1995 |
Packer MJ, Pickup BT. An analysis of the magnetizability tensor at CHF level Molecular Physics. 84: 1179-1192. DOI: 10.1080/00268979500100821 |
0.459 |
|
| 1995 |
Deleuze M, Packer MJ, Pickup BT, Wilton DJ. Gauge invariance of linear response properties using the perturbed electron propagator Journal of Chemical Physics. 102: 6128-6144. DOI: 10.1063/1.469347 |
0.457 |
|
| 1995 |
Deleuze M, Pickup BT. Size consistency and size extensivity of linear response properties using the perturbed electron propagator Journal of Chemical Physics. 102: 8967-8977. DOI: 10.1063/1.468950 |
0.464 |
|
| 1995 |
Grant JA, Pickup BT. A Gaussian Description of Molecular Shape The Journal of Physical Chemistry. 99: 3503-3510. DOI: 10.1021/J100011A016 |
0.301 |
|
| 1995 |
Deleuze M, Delhalle J, Pickup BT, Calais J. Size-Consistency and Size-Intensivity Aspects of Many-Body Green's Function Calculations on Polymers : Characterization of the Convergence of Direct Lattice Self-energy Summations Advances in Quantum Chemistry. 26: 35-98. DOI: 10.1016/S0065-3276(08)60111-2 |
0.477 |
|
| 1995 |
Packer MJ, Pickup BT. An analysis of dynamic linear response properties at RPA level International Journal of Quantum Chemistry. 54: 223-234. DOI: 10.1002/Qua.560540405 |
0.457 |
|
| 1994 |
Deleuze M, Pickup BT, Delhalle J. Plane wave and orthogonalized plane wave many-body Green's function calculations of photoionization intensities Molecular Physics. 83: 655-686. DOI: 10.1080/00268979400101501 |
0.428 |
|
| 1994 |
Deleuze M, Delhalle J, Pickup BT. Diagonal Two-Particle-Hole Tamm-Dankoff Approximation Green's Function Simulation of the Valence X-ray Photoelectron Spectra of Cycloalkanes: Theoretical Search for Signatures of the Molecular Structure The Journal of Physical Chemistry. 98: 2382-2396. DOI: 10.1021/J100060A028 |
0.44 |
|
| 1993 |
Cook D, Fowler P, Pickup B. Variational freedom in self-consistent field calculations with basis sets Molecular Physics. 80: 213-218. DOI: 10.1080/00268979300102201 |
0.569 |
|
| 1993 |
Deleuze M, Denis JP, Delhalle J, Pickup BT. Theoretical study of spectral differences in the XPS valence bands of polyethylene lamellae and films The Journal of Physical Chemistry. 97: 5115-5123. DOI: 10.1021/J100121A043 |
0.449 |
|
| 1993 |
Deleuze M, Delhalle J, Pickup BT. Diagonal 2ph-TDA Green's function simulation of the valence X-ray photoelectron spectra of n-alkane compounds: a theoretical search for conformational signatures Chemical Physics. 175: 427-446. DOI: 10.1016/0301-0104(93)85170-D |
0.451 |
|
| 1993 |
Mosley DH, Pickup BT. Electron attachment to homonuclear diatomic molecules International Journal of Quantum Chemistry. 45: 719-734. DOI: 10.1002/Qua.560450619 |
0.469 |
|
| 1992 |
Deleuze M, Delhalle J, Pickup BT, Calais J. Size-consistency aspects and physical interpretation of many-body Green's-function calculations on extended chains. Physical Review B. 46: 15668-15682. PMID 10003707 DOI: 10.1103/Physrevb.46.15668 |
0.424 |
|
| 1992 |
Grant AJ, Pickup BT. Analysis of the dipole polarizabilities of polyenes Journal of Chemical Physics. 97: 3521-3529. DOI: 10.1063/1.462986 |
0.303 |
|
| 1992 |
Delueze M, Delhalle J, Pickup BT. Second-order Green's function study of valence band formation of linear alkanes Journal of Electron Spectroscopy and Related Phenomena. 60: 37-56. DOI: 10.1016/0368-2048(92)87019-I |
0.428 |
|
| 1992 |
Pickup BT, Mosley DH. Propagator descriptions of ionisation and excitation phenomena using valence bond reference functions Journal of Molecular Structure-Theochem. 261: 255-264. DOI: 10.1016/0166-1280(92)87079-F |
0.463 |
|
| 1992 |
Deleuze M, Delhalle J, Pickup BT. Second-order Green's function calculations of the ionization potential of a (H2)7 chain embedded in a homogeneous electric field Theoretical Chemistry Accounts. 82: 309-319. DOI: 10.1007/Bf01113261 |
0.465 |
|
| 1992 |
Maloteau M, Mosley DH, Andre JM, Delhalle J, Pickup BT. Attempts to calculate the electron affinity of acrylonitrile International Journal of Quantum Chemistry. 44: 563-573. DOI: 10.1002/Qua.560440851 |
0.423 |
|
| 1992 |
Deleuze M, Horeczky P, Delhalle J, Pickup BT. Second‐order Green's function simulations of the valence XPS spectra of unsaturated hydrocarbons International Journal of Quantum Chemistry. 44: 31-53. DOI: 10.1002/Qua.560440807 |
0.449 |
|
| 1992 |
Pickup BT. The perturbed electron propagator approach to molecular response properties International Journal of Quantum Chemistry. 44: 13-30. DOI: 10.1002/Qua.560440806 |
0.464 |
|
| 1991 |
Grant AJ, Pickup BT. SCF theory of molecular interactions International Journal of Quantum Chemistry. 40: 97-126. DOI: 10.1002/Qua.560400110 |
0.451 |
|
| 1990 |
Grant AJ, Pickup BT. An analysis of molecular response properties Chemical Physics Letters. 174: 523-530. DOI: 10.1016/S0009-2614(90)87190-3 |
0.446 |
|
| 1990 |
Pickup BT, Winkler P. The Siegert matrix expansion for S-wave resonances of non-smooth potentials Nuclear Physics. 519: 521-528. DOI: 10.1016/0375-9474(90)90444-Q |
0.413 |
|
| 1988 |
Pickup BT, Snijders JG. On the exactness of extended Koopmans' eigenvalues Chemical Physics Letters. 153: 69-75. DOI: 10.1016/0009-2614(88)80134-9 |
0.48 |
|
| 1984 |
Mukhopadhyay A, Pickup BT. A unitary group formulation of many‐body theory: Diagram systematics and use of the spin shifts International Journal of Quantum Chemistry. 26: 125-143. DOI: 10.1002/Qua.560260109 |
0.411 |
|
| 1984 |
Pickup BT, Mukhopadhyay A. A unitary group formulation of many-body theory: the spin-shift formalism International Journal of Quantum Chemistry. 26: 101-123. DOI: 10.1002/Qua.560260108 |
0.406 |
|
| 1983 |
Baker J, Pickup BT. Propagator calculations of molecular ionization potentials Molecular Physics. 49: 651-662. DOI: 10.1080/00268978300101431 |
0.5 |
|
| 1982 |
Mukhopadhyay At, Pickup BT. On a field-theoretic formulation of many-electron spin-adaptation Chemical Physics Letters. 93: 415-420. DOI: 10.1016/0009-2614(82)83212-0 |
0.389 |
|
| 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 |
0.668 |
|
| 1981 |
Pickup BT, Mukhopadhyay A. Spin symmetry adaptation of the one-electron propagator Chemical Physics Letters. 79: 109-114. DOI: 10.1016/0009-2614(81)85299-2 |
0.429 |
|
| 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 |
0.673 |
|
| 1980 |
Baker J, Pickup BT. A method for molecular ionization potentials Chemical Physics Letters. 76: 537-541. DOI: 10.1016/0009-2614(80)80663-4 |
0.465 |
|
| 1980 |
Pickup BT, Sabo DW. Approximate energy expression in the calculation of photoelectron transition energies Theoretica Chimica Acta. 58: 1-8. DOI: 10.1007/Bf00635718 |
0.45 |
|
| 1980 |
Pickup BT, Sabo DW, Firsht D. Transition functional schemes for molecular transition energies Theoretica Chimica Acta. 56: 165-173. DOI: 10.1007/Bf00552469 |
0.424 |
|
| 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 |
0.56 |
|
| 1978 |
Firsht D, Pickup BT. Interpolating functionals in relation to the transition state and transition operator methods Chemical Physics Letters. 56: 295-298. DOI: 10.1016/0009-2614(78)80243-7 |
0.389 |
|
| 1977 |
Pickup BT. On the theory of fast photoionization processes Chemical Physics. 19: 193-208. DOI: 10.1016/0301-0104(77)85131-8 |
0.509 |
|
| 1977 |
Pickup BT, Firsht D. On the transition functional method Chemical Physics. 24: 407-416. DOI: 10.1016/0301-0104(77)85101-X |
0.445 |
|
| 1975 |
Pickup BT. Extended Koopmans' theorem and sudden ionization processes Chemical Physics Letters. 33: 422-426. DOI: 10.1016/0009-2614(75)85744-7 |
0.405 |
|
| 1973 |
Pickup BT, Goscinski O. Direct calculation of ionization energies Molecular Physics. 26: 1013-1035. DOI: 10.1080/00268977300102261 |
0.457 |
|
| 1973 |
Goscinski O, Pickup BT, Purvis G. Direct calculation of ionization energies. Transition operator for the ΔESCF method Chemical Physics Letters. 22: 167-171. DOI: 10.1016/0009-2614(73)80562-7 |
0.471 |
|
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