Development and Application of Computational Quantum Chemistry


Dr Joe McDouall

joe.mcdouall@manchester.ac.uk

Room 7.33, School of Chemistry, The University of Manchester, Manchester M13 9PL


Research                        Book                        Examples of Recent Work                        Publications





Research    (Back to Top)

All work is entirely computational/theoretical. There is strong collaboration with experimental groups.

The areas of work include:

     Development of Electronic Structure Theory and Methods

     Computer Programming of Quantum Chemical Models

     Modelling of Organic Materials for Electronics Applications

     Molecular Electronic Structure, Reaction Pathways and Mechanisms

     Quantum Chemical Spectroscopy - Computation of IR, UV/Vis, NMR & EPR Spectra




Book    (Back to Top)

An introduction to this type of work can be found in my book: 

Computational Quantum Chemistry: Molecular Structure and Properties in Silico

http://pubs.rsc.org/en/Content/eBook/978-1-84973-608-4#!divbookcontent

List of known errata.























Examples of Recent Work    (Back to Top)

Examples of Recent Work




Publications    (Back to Top)

2017

98. The Assembly of “S3N” – Ligands Decorated with an Azo-Dye as Potential Sensors for Heavy Metal Ions
O.K. Rasheed, J.J.W. McDouall, C.A. Muryn, J. Raftery, I.J. Vitorica-Yrezabala and P. Quayle
Dalton Trans., in press DOI: 10.1039/C7DT00569E (2017).

2016

97. Biocatalytic Dynamic Kinetic Resolution for the Synthesis of Atropisomeric Biaryl N-Oxide Lewis Base Catalysts.
S. Staniland, R.W. Adams, J.J.W. McDouall, I. Maffucci, A. Contini, D.M. Grainger, N.J. Turner, J. Clayden.
Angew. Chem. Int. Ed., 55, 10755-10759, (2016).

96. Copper-Catalyzed Borylative Cross-Coupling of Allenes and Imines: Selective Three-Component Assembly of Branched Homoallyl Amines.
J. Rae, K. Yeung, J.J.W. McDouall, D.J. Procter.
Angew. Chem. Int. Ed., 55, 1102-1107, (2016).

95. Thallophilic Tl(I)-Tl(I) contacts mediated by Tl-aryl interactions. A computational study.
L. Weston, B.T. Pownall, F.S. Mair, J.J.W. McDouall.
Dalton Trans., 45, 8433-8439, (2016).

2015

94. Directed Lithiation of Pentadienylsilanes.
B.M. Day, J.J.W. McDouall, J.P. Clayden, R.A. Layfield.
Organometallics, 34, 2348-2355, (2015).

93. An orthogonal C-H borylation - cross-coupling strategy for the preparation of tetrasubstituted "A(2)B(2)''-chrysene derivatives with tuneable photophysical properties.
K.W.J. Heard, J.J. Morrison, L. Weston, C.H. Lo, L. Pirvu, J. Raftery, M.S. Little, J.J.W. McDouall, S.G. Yeates, P. Quayle.
Chem. Comm., 51, 6115-6118, (2015).

92. Electronic structure and spectroscopy of the cycloheptatrienyl molybdenum halide complexes [MoBrL2(eta-C7F7)](n+) (L-2=2CO, n=0; L-2=2,2 '-bipyridyl, n=0 or 1).
K.A.E. Roberts, N.J. Brown, H.N. Roberts, J.J.W. McDouall, P.J. Low, M.W. Whiteley.
Polyhedron, 86, 89-97, (2015).


2014

91. Computational investigation of hole mobilities in organic semiconductors: comparison of single crystal structures and surface adsorbed clusters.
R.A. Krawczuk, S. Tierney, W. Mitchell, J.J.W. McDouall.
Faraday Discussion, 174, 6754-6757, (2014).

90. Dihydrothiophenes containing quaternary stereogenic centres by sequential stereospecific rearrangements and ring-closing metathesis.
G. Mingat, J.J.W. McDouall and J.P. Clayden.
Chem. Comm., 50, 6754-6757, (2014).

89. Addition of pnictogen atoms to chromium(II): synthesis, structure and magnetic properties of a chromium(IV) phosphide and a chromium(III) arsenide.
S. Reisinger, M. Bodensteiner, E.M. Pineda, J.J.W. McDouall, M. Scheer and R.A. Layfield.
Chemical Science, 5, 2443-2448, (2014).


2013

88. An Approach to the Synthesis of Functionalized Polycyclic Aromatic Hydrocarbons.
M. Little, H. Lan, J. Raftery, J.J. Morrison, J.J.W. McDouall, S.G. Yeates and P. Quayle.
Eur. J. Org. Chem., 6038-6041, (2013).

87. Computational Quantum Chemistry: Molecular Structure and Properties in Silico. (book)
J.J.W. McDouall.
RSC Publications, 2013, ISBN: 978-1-84973-608-4
http://pubs.rsc.org/en/Content/eBook/978-1-84973-608-4#!divbookcontent
DOI:10.1039/9781849737289


2012

86. Electronic and Magnetic Properties of Kremer's tris-Hydroxo Bridged Chromium Dimer: A Challenge for DFT.
S.J. Bennie, D. Collison and J.J.W. McDouall.
J. Chem. Theory and Comput., 8, 4915-4921, (2012).

85. Reactivity of Lewis acid activated diaza- and dithiaboroles in electrophilic arene borylation.
S.A. Solomon, A. Del Grosso, E.R. Clark, V. Bagutski, J.J.W. McDouall and M.J. Ingleson.
Organometallics, 31, 1908-1916, (2012).

84. Origin of Impurities Formed in the Polyurethane Production Chain. 1. Conditions for Chlorine Transfer from an Aryl Isocyanide Dichloride Byproduct.
J. Callison, R. Edge, K.R. de Cuba, R.H. Carr, J.J.W. McDouall, D. Collison, E.J.L. McInnes, W. van der Borden, K. van der Velde, J.M. Winfield, and D. Lennon.
Industrial & Engineering Chemistry Research, 51, 2515-2523, (2012).

 
2011

83. Modification of the magnetic properties of a heterometallic wheel by inclusion of a Jahn-Teller distorted Cu(II) ion.
M.L. Baker, S. Piligkos, A. Bianchi, S. Carretta, D. Collison, J.J.W. McDouall, E.J.L. McInnes, H. Mutka, G.A. Timco, F. Tuna, P. Vadivelu, H. Weihe, H.U. Guedel and R.E.P. Winpenny.
Dalton Trans., 40, 8533-8539, (2011).

82. Structure and bonding in three-coordinate N-heterocyclic carbene adducts of iron(II) bis(trimethylsilyl) amide.
R.A. Layfield, J.J.W. McDouall, M. Scheer, C. Schwarzmaier and F. Tuna.
Chem. Comm., 47, 10623-10625, (2011).

81. Iron(II) Cage Complexes of N-Heterocyclic Amide and Bis(trimethylsilyl)amide Ligands: Synthesis, Structure, and Magnetic Properties.
S.A. Sulway, D. Collison, J.J.W. McDouall, F. Tuna and R.A. Layfield.
Inorg. Chem., 50, 2521-2526, (2011).

80. Synthesis, spectroscopy and electronic structure of the vinylidene and alkynyl complexes [W(C=CHR)(dppe)(eta-C7H7)](+) and [W(C equivalent to CR)(dppe)(eta-C7H7)](n+) (n=0 or 1).
H.N. Lancashire, N.J. Brown, L. Carthy, D. Collison, E.C. Fitzgerald, R. Edge, M. Helliwell, M. Holden, P.J. Low, J.J.W. McDouall and M.W. Whiteley.
Dalton Trans., 40, 1267-1278, (2011).
 

2010

79. Experimental observation of spin delocalisation onto the aryl-alkynyl ligand in the complexes [Mo(C≡CAr)(Ph2PCH2CH2PPh2)(eta-C7H7)](+) (Ar = C6H5, C6H4-4-F; C7H7 = cycloheptatrienyl): an EPR and ENDOR investigation.
E. Carter, D. Collison, R. Edge, E.C. Fitzgerald, H.N. Lancashire, D.M. Murphy, J.J.W. McDouall, J. Sharples and M.W. Whiteley.
Dalton Trans., 39, 11424-11431, (2010).

78. Nickel(II) and Palladium(II) Complexes of Azobenzene-Containing Ligands as Dichroic Dyes.
O.A. Blackburn, B.J. Coe, J. Fielden, M. Helliwell, J.J.W. McDouall and M.G. Hutchings.
Inorg. Chem., 49, 9136-9150, (2010).

77. Tripodal Thiols as Ligands for Molecular Magnets: Very Strong Antiferromagnetic Exchange Interactions in Vanadium(III) Clusters.
L.J. Batchelor, E. Fitzgerald, J. Wolowska, J.J.W. McDouall and E.J.L. McInnes.
Chem. Eur. J., 16, 11082-11088, (2010).

76. Biocatalytic Desymmetrization of an Atropisomer with both an Enantioselective Oxidase and Ketoreductases.
B. Yuan, A. Page, C.P. Worrall, F. Escalettes, S.C. Willies, J.J.W. McDouall, N.J. Turner and J. Clayden.
Angew. Chem. Int. Ed., 49, 7010-7013, (2010).

75. Influence of the N-bridging ligand on magnetic relaxation in an organometallic dysprosium single-molecule magnet.
R.A. Layfield, J.J.W. McDouall, S.A. Sulway, F. Tuna, D. Collison and R.E. P. Winpenny.
Chem. Eur. J., 16, 4442-4446, (2010).

74. Controlling Spectroscopic Properties and Electronic Structure of the Cycloheptatrienyl Molybdenum Alkynyl Complexes [Mo(C CR)(Ph2PCH2CH2PPh2)(eta-C7H7)(n+) (n=0 or 1; R = Bu-t, Fc, CO2Me, or C6H4-4-X, X = NH2, OMe, Me, H, CHO, CO2Me).
N.J. Brown, D. Collison, R. Edge, E.C. Fitzgerald, M. Helliwell, J.A.K. Howard, H.N. Lancashire, P.J. Low, J.J.W. McDouall, J. Raftery, C.A. Smith, D.S. Yufit and  M.W. Whiteley.
Organometallics, 29, 1261-1276, (2010).

73. Benzodifurantrione: A Stable Phenylogous Enol.
A.J. Lawrence, M.G. Hutchings, A.R. Kennedy and J.J.W. McDouall.
J. Org. Chem., 75, 690-701, (2010).
 

2009

72. Controlling the conformational changes in donor-acceptor [4]-dendralenes through intramolecular charge-transfer processes.
A.L. Kanibolotsky, J.C. Forgie, G.J. McEntee, M.M.A. Talpur, P.J. Skabara, T.D.J. Westgate, J.J.W. McDouall, M. Auinger, S.J. Coles and M.B. Hursthouse.
Chem. Eur. J., 15, 11581-11593, (2009).

71. Controlling axial conformation in 2-arylpyridines and 1-arylisoquinolines: application to the asymmetric synthesis of QUINAP by dynamic thermodynamic resolution.
J. Clayden, S.P. Fletcher, J.J.W. McDouall and S.J.M. Rowbottom.
J. Am. Chem. Soc., 131, 5331-5343, (2009).


2008

70. A QM/MM study of fluoro-aromatic interactions at the binding site of Carbonic Anhydrase II, using a DFT method corrected for dispersive interactions.
C.A. Morgado, I.H. Hillier, N.A. Burton and J.J.W McDouall.
Phys. Chem. Chem. Phys., 10, 2706-2714, (2008).

69. High level ab initio and DFT calculations of models of the catalytically active Ni–Fe hydrogenases.
P. Jayapal, M. Sundararajan, I.H. Hillier, D. Robinson and J.J.W. McDouall.
Phys. Chem. Chem. Phys., 10, 1734-1738, (2008).

68. Metallacumulenylidene complexes in the Cycloheptatrienyl Molybdenum series [Mo{(C)n=CR2}L2(η-C7H7)]+ (n = 0, 1, 2; L2 = P-donor ligand). X-ray crystal structures of [Mo{C=C(H)Ph}{P(OMe)3}2(η-C7H7)][BF4] and [Mo(C=C=CPh2)(dppe)(η-C7H7)][PF6] and DFT investigation of cumulenylidene ligand orientations.
R.W. Grime, M. Helliwell, Z.I. Hussain, H.N. Lancashire, C.R. Mason, J.J.W. McDouall, C.M. Mydlowski and M.W. Whiteley.
Organometallics, 27, 857-871, (2008).


2007

67. Advantageous 3-D ordering of π-conjugated systems: a new approach towards efficient charge transport in any direction.
H. Pang, F. Vilela, P.J. Skabara, J.J.W. McDouall, D.J. Crouch, T.D. Anthopoulos, D.D.C. Bradley, D.M. de Leeuw, P.N. Norton, M.B. Hursthouse.
Advanced Materials, 19, 4438-4442, (2007).

66. Simplified reference wavefunctions for multireference perturbation theory.
D. Robinson, J.J.W. McDouall.
J. Phys. Chem. A, 113, 9815-9822, (2007).

65. Approximate procedures in multireference perturbation theory: successes and limitations.
J.J.W. McDouall, D. Robinson.
Computational Methods in Science and Engineering Volume 1: Theory and Computation: Old Problems and New Challenges, edited by T. Simos and G. Maroulis, AIP Conference Proceedings 963, Melville, New York, 2007, pp. 268-291.

64. CASCI reference wavefunctions for multireference perturbation theory.
D. Robinson, J.J.W. McDouall.
J. Chem. Theory and Comput., 3, 1306-1311, (2007).

63. The binding of nitric oxide at the Cu(I) site of copper nitrite reductase and of inorganic models: DFT calculations of the eneregetics and EPR parameters of side-on and end-on structures.
G. Periyasamy, M. Sundararajan, I.H. Hillier, N.A. Burton, J.J.W. McDouall.
Phys. Chem. Chem. Phys., 9, 2498-2506, (2007).

62. Poly(3,4-ethylenediselena)thiophene - The selenium equivalent of PEDOT.
H. Pang, P.J. Skabara, S. Gordeyev, J.J.W. McDouall, S.J. Coles, M.B. Hursthouse.
Chem.  Materials, 19, 301-307, (2007).


2006

61. Multireference perturbation theory applied to multiconfigurational problems: Is the CASSCF step necessary?
D. Robinson, J.J.W. McDouall.
Mol. Phys., 104, 681-690, (2006).

60. The incorporation of fused tetrathiafulvalenes (TTFs) into polythiophene architectures: varying the electroactive dominance of the TTF species in hybrid systems.
R. Berridge, P.J. Skabara, C. Pozo-Gonzalo, A. Kanibolotsky, J.E. Lohr, J.J.W. McDouall, E.J.L. McInnes, J. Wolowska, C. Winder, S.N. Sariciftci, W. Clegg.
J. Phys. Chem. B, 110, 3140-3152, (2006).

59. On the properties of Poly(ethylenedithiathiophene) – the Sulphur analogue of Poly(ethylenedioxythiophene).
A. Cravino, H. Neugebauer, A. Petr, P.J. Skabara, H.J. Spencer, J.J.W. McDouall, L. Dunsch, N. S. Sariciftci.
J. Phys. Chem. B, 110, 2662-2667, (2006).


2005

58. Thiophene and selenophene copolymers incorporating fluorinated phenylene units in the main chain: synthesis, characterization and application in organic field effect transistors.
D.J. Crouch, P.J. Skabara, J.E. Lohr, J.J.W. McDouall, M. Heeney, I. McCulloch, D. Sparrowe, M. Shkunov, S.J. Coles, P.N. Horton, M.B. Hursthouse.
Chem. Materials, 17, 6567-6578, (2005).



2004

57. Synthesis and studies of a trinuclear Mn(II) carboxylate complex.
P. Christian, G. Rajaraman, A. Harrison, J.J.W. McDouall, J.T. Raftery, R.E.P. Winpenny.
Dalton Trans., 2550-2555, (2004).

56. Structural, magnetic and DFT studies of a hydroxide-bridged {Cr-8} wheel.
P. Christian, G. Rajaraman, A. Harrison, J.J.W. McDouall, J.T. Raftery, R.E.P. Winpenny.
Dalton Trans., 1511-1512, (2004).


2003

55. A Combined Substituent And Supramolecular Approach For Improving The Electron Donor Properties Of 1,3-Dithiole-2-Thione Derivatives.
T. Khan, J.J.W McDouall, E.J.L. McInnes, P.J. Skabara, P. Frere, S.J. Coles and M.B. Hursthouse.
J. Mat. Chem., 13, 2490-2498, (2003).

54. Combining Two-Body Density Functionals With Multiconfigurational Wavefunctions: Diatomic Molecules.
J.J.W. McDouall.
Mol. Phys., 101, 361-371, (2003)


2002

53. Synthesis and Electropolymerization of 3,4-Bis(alkylsulfanyl)terthiophenes and the Significance of the Fused Dithiin ring in 2,5-bithienyl-3,4-ethylenedithiothiophene (BT-EDTT).
C. Pozo-Gonzalo, T. Khan, J.J.W. McDouall, P.J. Skabara, D.M. Roberts, M.E. Light, S.J. Coles, M.B. Hursthouse, H. Neugebauer, A. Cravino and N. S. Saricifitci.
J. Mat. Chem. 12, 500-510, (2002).

52. The Biorthogonal Valence Bond Method.
J.J.W. McDouall.
Valence Bond Theory: Theoretical and Computational Chemistry Vol. 10, D.L. Cooper, ed., (Elsevier Science), pp 227-259, (2002).


2000

51. A Theoretical and Experimental Study of the HPCl Radical. The A(2A') —> X(2A") Visible Emission Spectrum.
M.J. Bramwell, D.M. Rogers, J.J.W. McDouall and J.C. Whitehead.
Chem. Phys. Lett., 331, 483-488, (2000).

50. CASSCF Study of Energies and Lifetimes of Temporary Negative Ions of CH2Br2, CHClBr2 and CCl3Br.
D.M. Rogers and J.J.W. McDouall.
Phys. Chem. Chem. Phys., 2, 447-451, (2000).


1998

49. An Efficient String-Based Truncation Scheme for MCSCF Calculations.
D.M. Rogers and J.J.W. McDouall.
J. Mol. Struct. (Theochem), 452, 49-54, (1998).

48. On the Choice of Active Space Orbitals in MCSCF Calculations.
D.M. Rogers, C. Wells, M. Joseph, V.J. Boddington and J.J.W. McDouall.
J. Mol. Struct. (Theochem), 434, 239-245, (1998).

47. A Simple Scaling for Combining Multiconfigurational Wavefunctions with Density Functionals.
N.O.J. Malcolm and J.J.W. McDouall.
Chem. Phys. Lett., 282, 121-127, (1998).


1997

46. Combining Multiconfigurational Wavefunctions with Density Functionals 2. Effect of Improved Valence Correlation.
N.O.J. Malcolm and J.J.W. McDouall.
J. Phys. Chem. A, 101, 8119-8122, (1997).

45. Electronic Structure and Molecular Dynamics of Na2Li.
N.O.J. Malcolm and J.J.W. McDouall.
Mol. Phys., 91, 917-922, (1997).


1996

44. Combining Multiconfigurational Wavefunctions with Density Functional Estimates of Dynamic Electron Correlation.
N.O.J. Malcolm and J.J.W. McDouall.
J. Phys. Chem., 100, 10131-10134, (1996).

43. Assessment of the Langevin Dipoles Solvation Model for Hartree-Fock Wavefunctions.
N.O.J. Malcolm and J.J.W. McDouall.
J. Mol. Struct. (Theochem), 366, 1-9, (1996).


1995

42. Relative Nucleophilicity: The Role of Solvation and Thermodynamics.
R.D. Bach, J.L. Winter and J.J.W. McDouall.
J. Am. Chem. Soc., 117, 8586-8593, (1995).


1994

41. Dynamic Electron Correlation: A Fragments in Molecules Approach.
N.O.J. Malcolm and J.J.W. McDouall.
J. Phys. Chem., 98, 12579-12583, (1994).

40. Variational Biorthogonal Valence Bond Descriptions of 1,3-Dipoles.
N.O.J. Malcolm and J.J.W. McDouall.
J. Comput. Chem., 15, 1365-1371, (1994).

39. A Variational Biorthogonal Valence Bond Method.
N.O.J. Malcolm and J.J.W. McDouall.
J. Comput. Chem., 15, 1357-1364, (1994).

38. The Prediction of Whole Reaction Paths for Large Molecular Systems.
S.S.-L. Chiu, J.J.W. McDouall and I.H. Hillier.
J. Chem. Soc., Faraday Trans., 90, 1575-1579, (1994).


1993

37. Rotation about the C­N Bond in Formamide: An ab initio Molecular Orbital Study of Structure and Energetics in the Gas phase and in Solution.
N.A. Burton, S.S.-L. Chiu, M. Davidson, D.V.S. Green, I.H. Hillier, J.J.W. McDouall and M.A. Vincent.
J. Chem. Soc., Faraday Trans., 89, 2631-2635, (1993).

36. A Theoretical Model for Electrophilic Oxygen Atom Insertion into Hydrocarbons.
R.D. Bach, J.L. Andres, A.L. Owensby, M.-D. Su and J.J.W. McDouall.
J. Am. Chem. Soc., 115, 5768-5775, (1993).

35. Dynamic Correlation for Biorthogonal Valence Bond Reference States.
J.J.W. McDouall.
Theor. Chim. Acta, 85, 395-404, (1993).


1992

34. Biorthogonal Valence Bond Descriptions of Electronic Structure.
J.J.W. McDouall.
Theor. Chim. Acta, 83, 339-350, (1992).

33. Electronic Structure and Reactivity of Dioxirane and Carbonyl Oxide.
R.D. Bach, J.L. Andres, A.L. Owensby, H.B. Schlegel and J.J.W. McDouall.
J. Am. Chem. Soc., 114, 7207-7217, (1992).

32. An Ab Initio Study of the Mechanism of Oxidation of Sulfides and Sulfoxides by Dioxirane.
J.J.W. McDouall.
J. Org. Chem., 57, 2861-2864, (1992).

31. An Ab Initio Study of Hydrogen Abstraction from Propane by CN Radical.
J.J.W. McDouall.
THEOCHEM (J. Molec. Struct.), 255, 35-44, (1992).

30. Transition State Dynamics of O(3P) + H2S Reactive Scattering.
Z.Z. Zhu, J.J.W. McDouall, D.J. Smith and R. Grice.
Chem. Phys. Letts., 188, 520-524, (1992).

29. Theoretical Organic Chemistry.
J.J.W. McDouall.
RSC - Annual Reports B, 89, 35-44, (1992).


1991

28. The Nature of the Transition Structure for Oxygen Atom Transfer from a Hydroperoxide. A Theoretical Comparison Between Water Oxide and Ammonia Oxide.
R.D. Bach, A.L. Owensby, C. Gonzalez, H.B. Schlegel and J.J.W. McDouall.
J. Amer. Chem. Soc., 113, 6001-6011, (1991).

27. The Transition Structure for the Epoxidation of Alkenes with Peroxyacids. A Theoretical Study.
R.D. Bach, A.L. Owensby, C. Gonzalez, H.B. Schlegel and J.J.W. McDouall.
J. Amer. Chem. Soc., 113, 2338-2339, (1991).

26. Structure and Dynamics of Dicyandiamide. A Theoretical Study.
R.D. Bach, J.J.W. McDouall, A.L. Owensby, H.B. Schlegel, J.W. Holubka and J.C. Ball.
J. Phys. Org. Chem., 4, 125-134, (1991).

25. Theoretical Organic Chemistry.
J.J.W. McDouall.
RSC - Annual Reports B, 88, 39-50, (1991).

24. Post-SCF methods: Theory and Practice.
M.A. Robb and J.J.W. McDouall.
NATO ASI Ser., Series C, 330, Computational Advances in Organic Chemistry, Molecular Structure and Reactivity, C. Egretir and I.G. Csizmadia, eds., (Kluwer Academic, The Netherlands), pp 187-226, (1991).

23. Do you have SCF stability and convergence problems?
H.B. Schlegel and J.J.W. McDouall.
NATO ASI Ser., Series C, 330, Computational Advances in Organic Chemistry, Molecular Structure and Reactivity, C. Egretir and I.G. Csizmadia, eds., (Kluwer Academic, The Netherlands), pp 167-185, (1991).


1990

22. An Ab Initio Study of the Reactions Between Methane and the Radical Species OH, H and 3O.
C. Gonzalez, J.J.W. McDouall and H.B. Schlegel.
J. Phys. Chem., 94, 7467-7471, (1990).

21. A Theoretical Study of Oxygen Atom Transfer. The Role of Electron Correlation.
R.D. Bach, J.J.W. McDouall, A.L. Owensby and H.B. Schlegel.
J. Amer. Chem. Soc., 112, 7065-7067, (1990).

20. The Potential for Water Catalysis in Flavin Mediated Hydroxylation. A Theoretical Study.
R.D. Bach, J.J.W. McDouall, A.L. Owensby and H.B. Schlegel.
J. Amer. Chem. Soc., 112, 7064-7065, (1990).

19. Theoretical Organic Chemistry.
J.J.W. McDouall.
RSC - Annual Reports B, 87, 39-50, (1990).

18. The Mechanism of Oxygen Transfer from an Oxaziridine to a Sulphide and a Sulphoxide. A Theoretical Study.
R.D. Bach, B.A. Coddens, J.J.W. McDouall, H.B. Schlegel and F.A. Davis.
J. Org. Chem., 55, 3325-3330, (1990).


1989

17. A Study of Competitive Secondary Dissociation in the Thermal Decomposition of Ethynylsilane.
J.S. Francisco, C. Kurz and J.J.W. McDouall.
Chem. Phys. Lett., 162, 79-83, (1989).

16. A Theoretical Investigation of the Primary Dissociation Pathways of Ethynylsilane.
J.J.W. McDouall, H.B. Schlegel and J.S. Francisco.
J. Amer. Chem. Soc., 111, 4622-4627, (1989).

15. Electronic Factors Influencing the Activation Barrier of the Diels-Alder Reaction. An Ab Initio Study.
R.D. Bach, G.J. Wolber, J.J.W. McDouall and H.B. Schlegel.
J. Org. Chem., 54, 2931-2935, (1989).

14. Analytical Gradients for UHF and UMP2 Energies with Single Spin-Annihilation.
J.J.W. McDouall and H.B. Schlegel.
J. Chem. Phys., 90, 2363-2369, (1989).


1988

13. Parametrization of a Heitler-London Valence Bond Hamiltonian from CAS-SCF Computations: An Application to Chemical Reactivity.
F. Bernardi, J.J.W. McDouall and M.A. Robb.
J. Chem. Phys., 89, 6365-6375, (1988).

12. A Simple MCSCF Perturbation Theory: Orthogonal Valence Bond Moller-Plesset 2 (OVB-MP2).
J.J.W. McDouall, K. Peasley and M.A. Robb.
Chem. Phys. Lett., 148, 183-189, (1988).

11. Potential Energy Surfaces for Cycloaddition Reactions.
F. Bernardi, A. Bottoni, J.J.W. McDouall, M. Olivucci, M.A. Robb and G.Tonachini.
THEOCHEM (J. Molec. Struct.), 165, 341-351, (1988).

10. The Diabatic Surface Model: A Model for Chemical Reactivity.
J.J.W. McDouall, M.A. Robb, F. Bernardi and M. Olivucci.
THEOCHEM (J. Molec. Struct.), 167, 211, (1988).


1987

9. The Transformation of CAS-SCF Wavefunctions to Valence Bond Space.
J.J.W. McDouall and M.A. Robb.
Chem. Phys. Lett., 142, 131-135, (1987).

8. The Diradical Nature of Ketocarbenes Occurring in the Wolff Rearrangement. An MCSCF Study.
J.J. Novoa, J.J.W. McDouall and M.A. Robb.
Faraday transactions of the Chem. Soc. II, 83, 1629-1636, (1987).

7. An MCSCF Study of The Mechanisms of 1,3-dipolar Cycloadditions.
J.J.W. McDouall, M.A. Robb, H.B. Schlegel and F. Bernardi.
J. Amer. Chem. Soc., 109, 4642-4648, (1987).

6. Diabatic Surfaces for Two-Bond Addition Reactions: The Role of Resonance Interaction.
F. Bernardi, M. Olivucci, J.J.W. McDouall and M.A. Robb.
J. Amer. Chem. Soc., 109, 544-553, (1987).

5. Transition Structure in a Diabatic Surface Formalism.
F. Bernardi, J.J.W. McDouall and M.A. Robb.
J. Comp. Chem., 8, 296-306, (1987).


1986

4. An Intrinsic Localization Procedure for Active CAS-SCF Orbitals.
J.J.W. McDouall and M.A. Robb.
Chem. Phys. Lett., 132, 319-324, (1986).

3. An Efficient Algorithm for the Approximate Location of Transition Structure in a Diabatic Surface Formalism.
J.J.W. McDouall, M.A. Robb and F. Bernardi.
Chem. Phys. Lett., 129, 595-602, (1986).

2. An Effective Hamiltonian Formalism for the Computation of Diabatic Surfaces.
F. Bernardi, S.A.H. Demetraki-Paleolog, J.J.W. McDouall and M.A. Robb.
THEOCHEM (J. Molec. Struct.), 138, 23-38, (1986).


1984

1. MCSCF Gradient Calculation of Transition Structures in Organic Reactions.
F. Bernardi, A. Bottoni, J.J.W. McDouall, M.A. Robb and H.B. Schlegel.
Faraday Symposium Chem. Soc., 19, 137-150, (1984).