| Year |
Citation |
Score |
| 2010 |
Batchelor LJ, Fitzgerald E, Wolowska J, McDouall JJ, McInnes EJ. Tripodal thiols as ligands for molecular magnets: very strong antiferromagnetic exchange interactions in vanadium(III) clusters. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 11082-8. PMID 20680943 DOI: 10.1002/Chem.201000823 |
0.312 |
|
| 2010 |
Lawrence AJ, Hutchings MG, Kennedy AR, McDouall JJ. Benzodifurantrione: a stable phenylogous enol. The Journal of Organic Chemistry. 75: 690-701. PMID 20055373 DOI: 10.1021/Jo9022155 |
0.329 |
|
| 2009 |
Kanibolotsky AL, Forgie JC, McEntee GJ, Talpur MM, Skabara PJ, Westgate TD, McDouall JJ, Auinger M, Coles SJ, Hursthouse MB. Controlling the conformational changes in donor-acceptor [4]-dendralenes through intramolecular charge-transfer processes. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 11581-93. PMID 19760710 DOI: 10.1002/Chem.200900656 |
0.307 |
|
| 2008 |
Jayapal P, Robinson D, Sundararajan M, Hillier IH, McDouall JJ. High level ab initio and DFT calculations of models of the catalytically active Ni-Fe hydrogenases. Physical Chemistry Chemical Physics : Pccp. 10: 1734-8. PMID 18350177 DOI: 10.1039/B719980E |
0.408 |
|
| 2007 |
Robinson D, McDouall JJ. CASCI Reference Wave Functions for Multireference Perturbation Theory Built from Hartree-Fock or Kohn-Sham Orbitals. Journal of Chemical Theory and Computation. 3: 1306-11. PMID 26633204 DOI: 10.1021/Ct700037Z |
0.432 |
|
| 2007 |
Robinson D, McDouall JJ. Simplified reference wave functions for multireference perturbation theory. The Journal of Physical Chemistry. A. 111: 9815-22. PMID 17727273 DOI: 10.1021/Jp071641K |
0.448 |
|
| 2007 |
Periyasamy G, Sundararajan M, Hillier IH, Burton NA, McDouall JJ. The binding of nitric oxide at the Cu(i) site of copper nitrite reductase and of inorganic models: DFT calculations of the energetics and EPR parameters of side-on and end-on structures. Physical Chemistry Chemical Physics : Pccp. 9: 2498-506. PMID 17508082 DOI: 10.1039/B701083D |
0.315 |
|
| 2006 |
Cravino A, Neugebauer H, Petr A, Skabara PJ, Spencer HJ, McDouall JJ, Dunsch L, Sariciftci NS. Spectroelectrochemistry of poly(ethylenedithiathiophene)--the sulfur analogue of poly(ethylenedioxythiophene). The Journal of Physical Chemistry. B. 110: 2662-7. PMID 16471869 DOI: 10.1021/Jp0562173 |
0.304 |
|
| 2004 |
Christian P, Rajaraman G, Harrison A, Helliwell M, McDouall JJ, Raftery J, Winpenny RE. Synthesis and studies of a trinuclear Mn(II) carboxylate complex. Dalton Transactions (Cambridge, England : 2003). 2550-5. PMID 15303171 DOI: 10.1039/B407126C |
0.317 |
|
| 1987 |
McDouall JJ, Robb M. The transformation of CAS SCF wavefunctions to valence bond space Chemical Physics Letters. 142: 131-135. DOI: 10.1016/0009-2614(87)80909-0 |
0.472 |
|
| 1987 |
Bernardi F, McDouall JJ, Robb MA. Transition structure in a diabatic surface formalism Journal of Computational Chemistry. 8: 296-306. DOI: 10.1002/Jcc.540080405 |
0.501 |
|
| 1986 |
Bernardi F, Demetraki Paleolog SA, McDouall JJ, Robb MA. An effective hamiltonian formalism for the computation of diabatic surfaces Journal of Molecular Structure: Theochem. 138: 23-38. DOI: 10.1016/0166-1280(86)87004-X |
0.495 |
|
| 1986 |
McDouall JJ, Robb MA, Bernardi F. An efficient algorithm for the approximate location of transition structures in a diabatic surface formalism Chemical Physics Letters. 129: 595-602. DOI: 10.1016/0009-2614(86)80407-9 |
0.469 |
|
| 1986 |
McDouall JJ, Robb MA. An intrinsic localization procedure for active CAS SCF orbitals Chemical Physics Letters. 132: 319-324. DOI: 10.1016/0009-2614(86)80132-4 |
0.477 |
|
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