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1. Tresadern, G; Willis, J; Hillier, IH; Watt, CIF
   Hydride shift in substituted phenyl glyoxals: Interpretation of experimental rate data using electronic structure and variational transition state theory calculations
   PHYSICAL CHEMISTRY CHEMICAL PHYSICS
   
   G. Tresadern et al., "Hydride shift in substituted phenyl glyoxals: Interpretation of experimental rate data using electronic structure and variational transition state theory calculations", PHYS CHEM P, 3(18), 2001, pp. 3967-3972
2. Jitariu, LC; Wang, F; Hillier, IH; Pilling, MJ
   Unimolecular decomposition of the n-C3H7 radical. Direct dynamics calculation of the thermal rate constant
   PHYSICAL CHEMISTRY CHEMICAL PHYSICS
   
   L.C. Jitariu et al., "Unimolecular decomposition of the n-C3H7 radical. Direct dynamics calculation of the thermal rate constant", PHYS CHEM P, 3(12), 2001, pp. 2459-2466
3. Nicoll, RM; Hindle, SA; MacKenzie, G; Hillier, IH; Burton, NA
   Quantum mechanical/molecular mechanical methods and the study of kinetic isotope effects: modelling the covalent junction region and application to the enzyme xylose isomerase
   THEORETICAL CHEMISTRY ACCOUNTS
   
   R.M. Nicoll et al., "Quantum mechanical/molecular mechanical methods and the study of kinetic isotope effects: modelling the covalent junction region and application to the enzyme xylose isomerase", THEOR CH AC, 106(1-2), 2001, pp. 105-112
4. Morao, I; Vincent, MA; Hillier, IH
   Do nitrogen-containing oxocarbons exist? Predictions of their stability and aromaticity
   JOURNAL OF PHYSICAL CHEMISTRY A
   
   I. Morao et al., "Do nitrogen-containing oxocarbons exist? Predictions of their stability and aromaticity", J PHYS CH A, 105(47), 2001, pp. 10689-10693
5. Mohr, M; Bryce, RA; Hillier, IH
   Quantum chemical studies of carbohydrate reactivity: Acid catalyzed ring opening reactions
   JOURNAL OF PHYSICAL CHEMISTRY A
   
   M. Mohr et al., "Quantum chemical studies of carbohydrate reactivity: Acid catalyzed ring opening reactions", J PHYS CH A, 105(35), 2001, pp. 8216-8222
6. McNamara, JP; Hillier, IH
   Mechanism of the hydrolysis of halogen nitrates in small water clusters studied by electronic structure methods
   JOURNAL OF PHYSICAL CHEMISTRY A
   
   J.P. McNamara e I.H. Hillier, "Mechanism of the hydrolysis of halogen nitrates in small water clusters studied by electronic structure methods", J PHYS CH A, 105(29), 2001, pp. 7011-7024
7. Morao, I; Hillier, IH
   Magnetic analysis (NICS) of monoarylic cations. Linear relationship between aromaticity and Hammett constants (sigma(+)(p))
   TETRAHEDRON LETTERS
   
   I. Morao e I.H. Hillier, "Magnetic analysis (NICS) of monoarylic cations. Linear relationship between aromaticity and Hammett constants (sigma(+)(p))", TETRAHEDR L, 42(27), 2001, pp. 4429-4431
8. Bryce, RA; Hillier, IH; Naismith, JH
   Carbohydrate-protein recognition: Molecular dynamics simulations and free energy analysis of oligosaccharide binding to Concanavalin A
   BIOPHYSICAL JOURNAL
   
   R.A. Bryce et al., "Carbohydrate-protein recognition: Molecular dynamics simulations and free energy analysis of oligosaccharide binding to Concanavalin A", BIOPHYS J, 81(3), 2001, pp. 1373-1388
9. Nicoll, RM; Hillier, IH; Truhlar, DG
   Quantum mechanical dynamics of hydride transfer in polycyclic hydroxy ketones in the condensed phase
   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
   
   R.M. Nicoll et al., "Quantum mechanical dynamics of hydride transfer in polycyclic hydroxy ketones in the condensed phase", J AM CHEM S, 123(7), 2001, pp. 1459-1463
10. Faulder, PF; Tresadern, G; Chohan, KK; Scrutton, NS; Sutcliffe, MJ; Hillier, IH; Burton, NA
    QM/MM studies show substantial tunneling for the hydrogen-transfer reaction in methylamine dehydrogenase
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    
    P.F. Faulder et al., "QM/MM studies show substantial tunneling for the hydrogen-transfer reaction in methylamine dehydrogenase", J AM CHEM S, 123(35), 2001, pp. 8604-8605
11. Vincent, MA; Hillier, IH; Salsi, L
    The potential energy surfaces of N2O2 species: implications for selective catalytic reduction
    PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    
    M.A. Vincent et al., "The potential energy surfaces of N2O2 species: implications for selective catalytic reduction", PCCP PHYS C, 2(4), 2000, pp. 707-714
12. McNamara, JP; Hillier, IH
    Exploration of the atmospheric reactivity of N2O5 and HCl in small water clusters using electronic structure methods
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    
    J.P. McNamara e I.H. Hillier, "Exploration of the atmospheric reactivity of N2O5 and HCl in small water clusters using electronic structure methods", PHYS CHEM P, 2(11), 2000, pp. 2503-2509
13. McNamara, JP; Hillier, IH
    Structure and reactivity of dinitrogen pentoxide in small water clusters studied by electronic structure calculations
    JOURNAL OF PHYSICAL CHEMISTRY A
    
    J.P. McNamara e I.H. Hillier, "Structure and reactivity of dinitrogen pentoxide in small water clusters studied by electronic structure calculations", J PHYS CH A, 104(22), 2000, pp. 5307-5319
14. McNamara, JP; Tresadern, G; Hillier, IH
    Exploration of the mechanism of the activation of ClONO2 by HCl in small water clusters using electronic structure methods
    JOURNAL OF PHYSICAL CHEMISTRY A
    
    J.P. McNamara et al., "Exploration of the mechanism of the activation of ClONO2 by HCl in small water clusters using electronic structure methods", J PHYS CH A, 104(17), 2000, pp. 4030-4044
15. Hall, RJ; Hindle, SA; Burton, NA; Hillier, IH
    Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interfaceregion and geometry optimization with an application to chorismate mutase
    JOURNAL OF COMPUTATIONAL CHEMISTRY
    
    R.J. Hall et al., "Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interfaceregion and geometry optimization with an application to chorismate mutase", J COMPUT CH, 21(16), 2000, pp. 1433-1441
16. Sheppard, DW; Burton, NA; Hillier, IH
    Ab initio hybrid quantum mechanical/molecular mechanical studies of the mechanisms of the enzymes protein kinase and thymidine phosphorylase
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    
    D.W. Sheppard et al., "Ab initio hybrid quantum mechanical/molecular mechanical studies of the mechanisms of the enzymes protein kinase and thymidine phosphorylase", J MOL ST-TH, 506, 2000, pp. 35-44
17. Hillier, IH; McDouall, JJW
    Special issue: A collection of papers from the 5th World Congress of Theoretically Oriented Chemists (WATOC), Imperial College, London, 1-6 August 1999 - Preface
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    
    I.H. Hillier e J.J.W. McDouall, "Special issue: A collection of papers from the 5th World Congress of Theoretically Oriented Chemists (WATOC), Imperial College, London, 1-6 August 1999 - Preface", J MOL ST-TH, 506, 2000, pp. IX-IX
18. Bryce, RA; Vincent, MA; Hillier, IH; Hall, RJ
    Structure and stability of galena (PbS) at the interface with aqueous solution: a combined embedded cluster/reaction field study
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    
    R.A. Bryce et al., "Structure and stability of galena (PbS) at the interface with aqueous solution: a combined embedded cluster/reaction field study", J MOL ST-TH, 500, 2000, pp. 169-180
19. Steele, HM; Wright, K; Nygren, MA; Hillier, IH
    Interactions of the (001) surface of muscovite with Cu(II), Zn(II), and Cd(II): A computer simulation study
    GEOCHIMICA ET COSMOCHIMICA ACTA
    
    H.M. Steele et al., "Interactions of the (001) surface of muscovite with Cu(II), Zn(II), and Cd(II): A computer simulation study", GEOCH COS A, 64(2), 2000, pp. 257-262
20. McNamara, JP; Hillier, IH
    The facile hydrolysis of chlorine nitrate in aqueous sulfate aerosols
    CHEMICAL PHYSICS LETTERS
    
    J.P. McNamara e I.H. Hillier, "The facile hydrolysis of chlorine nitrate in aqueous sulfate aerosols", CHEM P LETT, 328(4-6), 2000, pp. 492-499
21. Hall, RJ; Hillier, IH; Vincent, MA
    Which density functional should be used to model hydration?
    CHEMICAL PHYSICS LETTERS
    
    R.J. Hall et al., "Which density functional should be used to model hydration?", CHEM P LETT, 320(1-2), 2000, pp. 139-143
22. Hart, JC; Sheppard, DW; Hillier, IH; Burton, NA
    What is the mechanism of phosphoryl transfer in protein kinases? A hybrid quantum mechanical/molecular mechanical study
    CHEMICAL COMMUNICATIONS
    
    J.C. Hart et al., "What is the mechanism of phosphoryl transfer in protein kinases? A hybrid quantum mechanical/molecular mechanical study", CHEM COMMUN, (1), 1999, pp. 79-80
23. Smith, A; Vincent, MA; Hillier, IH
    Mechanism of acid dissociation in water clusters: Electronic structure studies of (H2O)(n)HX (n = 4, 7; X = OH, F, HS, HSO3, OOSO2H, OOH center dot SO2)
    JOURNAL OF PHYSICAL CHEMISTRY A
    
    A. Smith et al., "Mechanism of acid dissociation in water clusters: Electronic structure studies of (H2O)(n)HX (n = 4, 7; X = OH, F, HS, HSO3, OOSO2H, OOH center dot SO2)", J PHYS CH A, 103(8), 1999, pp. 1132-1139
24. McNamara, JP; Hillier, IH
    Exploration of the mechanism of the hydrolysis of chlorine nitrate in small water clusters using electronic structure methods
    JOURNAL OF PHYSICAL CHEMISTRY A
    
    J.P. McNamara e I.H. Hillier, "Exploration of the mechanism of the hydrolysis of chlorine nitrate in small water clusters using electronic structure methods", J PHYS CH A, 103(36), 1999, pp. 7310-7321
25. Bryce, RA; Vincent, MA; Hillier, IH
    Binding energy of F(H2O)(-) and the simulation of fluoride water clusters using a hybrid QM MM (fluctuating charge) potential
    JOURNAL OF PHYSICAL CHEMISTRY A
    
    R.A. Bryce et al., "Binding energy of F(H2O)(-) and the simulation of fluoride water clusters using a hybrid QM MM (fluctuating charge) potential", J PHYS CH A, 103(20), 1999, pp. 4094-4100
26. Hillier, IH
    Chemical reactivity studied by hybrid QM/MM methods
    THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    
    I.H. Hillier, "Chemical reactivity studied by hybrid QM/MM methods", THEOCHEM, 463(1-2), 1999, pp. 45-52
27. Vincent, MA; Hillier, IH; Hall, RJ; Thomas, EJ
    Stereospecificity in reactions of allylstannanes with aldehydes explored by electronic structure calculations
    JOURNAL OF ORGANIC CHEMISTRY
    
    M.A. Vincent et al., "Stereospecificity in reactions of allylstannanes with aldehydes explored by electronic structure calculations", J ORG CHEM, 64(13), 1999, pp. 4680-4684
28. Wright, K; Hillier, IH; Vincent, MA; Kresse, G
    Dissociation of water on the surface of galena (PbS): A comparison of periodic and cluster models
    JOURNAL OF CHEMICAL PHYSICS
    
    K. Wright et al., "Dissociation of water on the surface of galena (PbS): A comparison of periodic and cluster models", J CHEM PHYS, 111(15), 1999, pp. 6942-6946
29. Vaughn, SJ; Akhmatskaya, EV; Vincent, MA; Masters, AJ; Hillier, IH
    Monte Carlo simulation of F-(H2O)(4) using an ab initio potential
    JOURNAL OF CHEMICAL PHYSICS
    
    S.J. Vaughn et al., "Monte Carlo simulation of F-(H2O)(4) using an ab initio potential", J CHEM PHYS, 110(9), 1999, pp. 4338-4346
30. Akhmatskaya, EV; Cooper, MD; Burton, NA; Masters, AJ; Hillier, IH
    Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    
    E.V. Akhmatskaya et al., "Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential", INT J QUANT, 74(6), 1999, pp. 709-719
31. Vincent, MA; Salsi, LD; Hillier, IH
    NO reduction: reaction of a readily formed intermediate (NO)(3) or (NO)(3)(-)
    CHEMICAL PHYSICS LETTERS
    
    M.A. Vincent et al., "NO reduction: reaction of a readily formed intermediate (NO)(3) or (NO)(3)(-)", CHEM P LETT, 314(1-2), 1999, pp. 138-140
32. McNamara, JP; Tresadern, G; Hillier, IH
    The facile decomposition of chlorine nitrate in small water clusters
    CHEMICAL PHYSICS LETTERS
    
    J.P. McNamara et al., "The facile decomposition of chlorine nitrate in small water clusters", CHEM P LETT, 310(3-4), 1999, pp. 265-270
33. Wright, K; Hillier, IH; Vaughan, DJ; Vincent, MA
    Cluster models of the dissociation of water on the surface of galena (PbS)
    CHEMICAL PHYSICS LETTERS
    
    K. Wright et al., "Cluster models of the dissociation of water on the surface of galena (PbS)", CHEM P LETT, 299(6), 1999, pp. 527-531
34. TANTANAK D; VINCENT MA; HILLIER IH
    ELUCIDATION OF THE MECHANISM OF ALKENE EPOXIDATION BY HYDROGEN-PEROXIDE CATALYZED BY TITANOSILICATES - A COMPUTATIONAL STUDY
    Chemical communications
    
    D. Tantanak et al., "ELUCIDATION OF THE MECHANISM OF ALKENE EPOXIDATION BY HYDROGEN-PEROXIDE CATALYZED BY TITANOSILICATES - A COMPUTATIONAL STUDY", Chemical communications, (9), 1998, pp. 1031-1032
35. HOBSON LA; VINCENT MA; THOMAS EJ; HILLIER IH
    ON THE ORIGIN OF 1,5-INDUCTION IN TIN(IV) HALIDE-PROMOTED REACTIONS OF 4-ALKOXYALK-2-ENYLSTANNANES WITH ALDEHYDES
    Chemical communications
    
    L.A. Hobson et al., "ON THE ORIGIN OF 1,5-INDUCTION IN TIN(IV) HALIDE-PROMOTED REACTIONS OF 4-ALKOXYALK-2-ENYLSTANNANES WITH ALDEHYDES", Chemical communications, (8), 1998, pp. 899-900
36. Child, MS; Darling, GR; Kroes, GJ; Truhlar, DG; Light, JC; McCormack, DA; Tozer, DJ; Clary, DC; Bird, DM; Zhang, JZH; Holloway, S; Taylor, PR; Persson, M; Jackson, BE; Anderson, JB; Bowman, JM; Thompson, DL; Hynes, JT; Basilevsky, MV; Chandler, D; Sprik, M; Morokuma, K; Bolhuis, PG; Al-Halabi, AS; Hammer, B; Davidson, ER; Tully, JC; Martinez, TJ; Hillier, IH; Meier, RJ; Schulten, KJ; Kuppermann, A
    General discussion
    Faraday discussions
    
    M.S. Child et al., "General discussion", FARADAY DIS, (110), 1998, pp. 347-378
37. Burton, NA; Harrison, MJ; Hart, JC; Hillier, IH; Sheppard, DW
    Prediction of the mechanisms of enzyme-catalysed reactions using hybrid quantum mechanical molecular mechanical methods
    Faraday discussions
    
    N.A. Burton et al., "Prediction of the mechanisms of enzyme-catalysed reactions using hybrid quantum mechanical molecular mechanical methods", FARADAY DIS, (110), 1998, pp. 463-475
38. Truhlar, DG; Jorgensen, WL; Nguyen, MT; Anderson, JB; Chandler, D; Hammes-Schiffer, S; Bolhuis, PG; Hillier, IH; Dellago, C; Connor, JNL; Basilevsky, MV; Tully, JC; Bowman, JM; Goldfield, EM; Katz, G; Martinez, TJ; Jakubetz, W; Schranz, HW; Schulten, KJ; Sprik, M; Schatz, GC; Hynes, JT; Williams, IH; Taylor, PR; Verma, CS; Lagana, A; Morokuma, K; Trindle, C; Schaefer, HF; Burton, NA; Blancafort, L
    General discussion
    Faraday discussions
    
    D.G. Truhlar et al., "General discussion", FARADAY DIS, (110), 1998, pp. 477-520
39. BRADBROOK GM; GLEICHMANN T; HARROP SJ; HABASH J; RAFTERY J; KALB J; YARIV J; HILLIER IH; HELLIWELL JR
    X-RAY AND MOLECULAR-DYNAMICS STUDIES OF CONCANAVALIN-A GLUCOSIDE AND MANNOSIDE COMPLEXES - RELATING STRUCTURE TO THERMODYNAMICS OF BINDING
    Journal of the Chemical Society. Faraday transactions
    
    G.M. Bradbrook et al., "X-RAY AND MOLECULAR-DYNAMICS STUDIES OF CONCANAVALIN-A GLUCOSIDE AND MANNOSIDE COMPLEXES - RELATING STRUCTURE TO THERMODYNAMICS OF BINDING", Journal of the Chemical Society. Faraday transactions, 94(11), 1998, pp. 1603-1611
40. BRYCE RA; VINCENT MA; MALCOLM NOJ; HILLIER IH; BURTON NA
    COOPERATIVE EFFECTS IN THE STRUCTURING OF FLUORIDE WATER CLUSTERS - AB-INITIO HYBRID QUANTUM MECHANICAL MOLECULAR MECHANICAL MODEL INCORPORATING POLARIZABLE FLUCTUATING CHARGE SOLVENT/
    The Journal of chemical physics
    
    R.A. Bryce et al., "COOPERATIVE EFFECTS IN THE STRUCTURING OF FLUORIDE WATER CLUSTERS - AB-INITIO HYBRID QUANTUM MECHANICAL MOLECULAR MECHANICAL MODEL INCORPORATING POLARIZABLE FLUCTUATING CHARGE SOLVENT/", The Journal of chemical physics, 109(8), 1998, pp. 3077-3085
41. VINCENT MA; PALMER IJ; HILLIER IH; AKHMATSKAYA E
    EXPLORATION OF THE MECHANISM OF THE OXIDATION OF SULFUR-DIOXIDE AND BISULFITE BY HYDROGEN-PEROXIDE IN WATER CLUSTERS USING AB-INITIO METHODS
    Journal of the American Chemical Society
    
    M.A. Vincent et al., "EXPLORATION OF THE MECHANISM OF THE OXIDATION OF SULFUR-DIOXIDE AND BISULFITE BY HYDROGEN-PEROXIDE IN WATER CLUSTERS USING AB-INITIO METHODS", Journal of the American Chemical Society, 120(14), 1998, pp. 3431-3439
42. Hart, JC; Hillier, IH; Burton, NA; Sheppard, DW
    An alternative role for the conserved Asp residue in phosphoryl transfer reactions
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    
    J.C. Hart et al., "An alternative role for the conserved Asp residue in phosphoryl transfer reactions", J AM CHEM S, 120(51), 1998, pp. 13535-13536
43. AKHMATSKAYA EV; APPS CJ; HILLIER IH; MASTERS AJ; WATT NE; WHITEHEAD JC
    FORMATION OF H2SO4 FROM SO3 AND H2O, CATALYZED IN WATER CLUSTERS
    Chemical communications
    
    E.V. Akhmatskaya et al., "FORMATION OF H2SO4 FROM SO3 AND H2O, CATALYZED IN WATER CLUSTERS", Chemical communications, (7), 1997, pp. 707-707
44. VINCENT MA; HILLIER IH; PALMER IJ
    WHAT ARE THE REACTING SPECIES IN THE OXIDATION OF BISULFITE BY HYDROGEN-PEROXIDE IN WATER CLUSTERS
    Chemical communications
    
    M.A. Vincent et al., "WHAT ARE THE REACTING SPECIES IN THE OXIDATION OF BISULFITE BY HYDROGEN-PEROXIDE IN WATER CLUSTERS", Chemical communications, (18), 1997, pp. 1725-1726
45. HART JC; BURTON NA; HILLIER IH; HARRISON MJ; JEWSBURY P
    PREDICTION OF TRANSITION-STATE STRUCTURE IN PROTEIN-TYROSINE-PHOSPHATASE CATALYSIS USING A HYBRID QM MM POTENTIAL/
    Chemical communications
    
    J.C. Hart et al., "PREDICTION OF TRANSITION-STATE STRUCTURE IN PROTEIN-TYROSINE-PHOSPHATASE CATALYSIS USING A HYBRID QM MM POTENTIAL/", Chemical communications, (15), 1997, pp. 1431-1432
46. SHERWOOD P; DEVRIES AH; COLLINS SJ; GREATBANKS SP; BURTON NA; VINCENT MA; HILLIER IH
    COMPUTER-SIMULATION OF ZEOLITE STRUCTURE AND REACTIVITY USING EMBEDDED-CLUSTER METHODS
    Faraday discussions
    
    P. Sherwood et al., "COMPUTER-SIMULATION OF ZEOLITE STRUCTURE AND REACTIVITY USING EMBEDDED-CLUSTER METHODS", Faraday discussions, (106), 1997, pp. 79-92
47. AHMED M; APPS CJ; BUESNEL R; HUGHES C; HILLIER IH; WATT NE; WHITEHEAD JC
    ADSORPTION OF NXOY-BASED MOLECULES ON LARGE WATER CLUSTERS - AN EXPERIMENTAL AND THEORETICAL-STUDY
    The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    
    M. Ahmed et al., "ADSORPTION OF NXOY-BASED MOLECULES ON LARGE WATER CLUSTERS - AN EXPERIMENTAL AND THEORETICAL-STUDY", The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(7), 1997, pp. 1254-1259
48. AKHMATSKAYA EV; APPS CJ; HILLIER IH; MASTERS AJ; PALMER IJ; WATT NE; VINCENT MA; WHITEHEAD JC
    HYDROLYSIS OF SO3 AND CLONO2 IN WATER CLUSTERS - A COMBINED EXPERIMENTAL AND THEORETICAL-STUDY
    Journal of the Chemical Society. Faraday transactions
    
    E.V. Akhmatskaya et al., "HYDROLYSIS OF SO3 AND CLONO2 IN WATER CLUSTERS - A COMBINED EXPERIMENTAL AND THEORETICAL-STUDY", Journal of the Chemical Society. Faraday transactions, 93(16), 1997, pp. 2775-2779
49. GREATBANKS SP; HILLIER IH; GARNER CD; JOULE JA
    THE RELATIVE STABILITIES OF DIHYDROPTERINS - A COMMENT ON THE STRUCTURE OF MOCO, THE COFACTOR OF THE OXOMOLYBDOENZYMES
    Perkin transactions. 2
    
    S.P. Greatbanks et al., "THE RELATIVE STABILITIES OF DIHYDROPTERINS - A COMMENT ON THE STRUCTURE OF MOCO, THE COFACTOR OF THE OXOMOLYBDOENZYMES", Perkin transactions. 2, (8), 1997, pp. 1529-1534
50. DAVIDSON MM; GUEST JM; CRAW JS; HILLIER IH; VINCENT MA
    CONFORMATIONAL AND SOLVATION ASPECTS OF THE CHORISMATE-PREPHENATE REARRANGEMENT STUDIED BY AB-INITIO ELECTRONIC-STRUCTURE AND SIMULATION METHODS
    Perkin transactions. 2
    
    M.M. Davidson et al., "CONFORMATIONAL AND SOLVATION ASPECTS OF THE CHORISMATE-PREPHENATE REARRANGEMENT STUDIED BY AB-INITIO ELECTRONIC-STRUCTURE AND SIMULATION METHODS", Perkin transactions. 2, (7), 1997, pp. 1395-1400
51. CRAW JS; COOPER MD; HILLIER IH
    THE STRUCTURE AND INTERMOLECULAR INTERACTIONS OF A CREATININE DESIGNED RECEPTOR COMPLEX, STUDIED BY AB-INITIO METHODS
    Perkin transactions. 2
    
    J.S. Craw et al., "THE STRUCTURE AND INTERMOLECULAR INTERACTIONS OF A CREATININE DESIGNED RECEPTOR COMPLEX, STUDIED BY AB-INITIO METHODS", Perkin transactions. 2, (5), 1997, pp. 869-871
52. GUEST JM; CRAW JS; VINCENT MA; HILLIER IH
    THE EFFECT OF WATER ON THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER- THEORETICAL METHODS INCLUDING EXPLICIT SOLVENT AND ELECTRON CORRELATION
    Perkin transactions. 2
    
    J.M. Guest et al., "THE EFFECT OF WATER ON THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER- THEORETICAL METHODS INCLUDING EXPLICIT SOLVENT AND ELECTRON CORRELATION", Perkin transactions. 2, (1), 1997, pp. 71-74
53. GREATBANKS SP; HILLIER IH; SHERWOOD P
    COMPARISON OF EMBEDDED-CLUSTER MODELS TO STUDY ZEOLITE CATALYSIS - PROTON-TRANSFER REACTIONS IN ACIDIC CHABAZITE
    Journal of computational chemistry
    
    S.P. Greatbanks et al., "COMPARISON OF EMBEDDED-CLUSTER MODELS TO STUDY ZEOLITE CATALYSIS - PROTON-TRANSFER REACTIONS IN ACIDIC CHABAZITE", Journal of computational chemistry, 18(4), 1997, pp. 562-568
54. VINCENT MA; PALMER IJ; HILLIER IH
    AN AB-INITIO STUDY OF THE STRUCTURE AND ENERGETICS OF THE BISULFITE ION IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION
    Journal of molecular structure. Theochem
    
    M.A. Vincent et al., "AN AB-INITIO STUDY OF THE STRUCTURE AND ENERGETICS OF THE BISULFITE ION IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION", Journal of molecular structure. Theochem, 394(1), 1997, pp. 1-9
55. CRAW JS; HILLIER IH; MORRIS GA; VINCENT MA
    THEORETICAL AND EXPERIMENTAL STUDIES OF THE BARRIER TO AMINE ROTATIONIN CREATININE - INFLUENCE OF SOLVATION MODELS AND EXPLICIT SOLVATION
    Molecular physics
    
    J.S. Craw et al., "THEORETICAL AND EXPERIMENTAL STUDIES OF THE BARRIER TO AMINE ROTATIONIN CREATININE - INFLUENCE OF SOLVATION MODELS AND EXPLICIT SOLVATION", Molecular physics, 92(3), 1997, pp. 421-427
56. BUESNEL R; HILLIER IH; MASTERS AJ
    A MOLECULAR-DYNAMICS STUDY OF THE CONFORMATION OF THE ALANINE DIPEPTIDE IN AQUEOUS-SOLUTION USING A QUANTUM-MECHANICAL POTENTIAL
    Molecular physics
    
    R. Buesnel et al., "A MOLECULAR-DYNAMICS STUDY OF THE CONFORMATION OF THE ALANINE DIPEPTIDE IN AQUEOUS-SOLUTION USING A QUANTUM-MECHANICAL POTENTIAL", Molecular physics, 90(5), 1997, pp. 787-792
57. BECKER U; GREATBANKS SP; ROSSO KM; HILLIER IH; VAUGHAN DJ
    AN EMBEDDING APPROACH FOR THE CALCULATION OF STM IMAGES - METHOD DEVELOPMENT AND APPLICATION TO GALENA (PBS)
    The Journal of chemical physics
    
    U. Becker et al., "AN EMBEDDING APPROACH FOR THE CALCULATION OF STM IMAGES - METHOD DEVELOPMENT AND APPLICATION TO GALENA (PBS)", The Journal of chemical physics, 107(18), 1997, pp. 7537-7542
58. CRAW JS; GREATBANKS SP; HILLIER IH; HARRISON MJ; BURTON NA
    SOLVATION AND SOLID-STATE EFFECTS ON THE STRUCTURE AND ENERGETICS OF THE TAUTOMERS OF CREATININE
    The Journal of chemical physics
    
    J.S. Craw et al., "SOLVATION AND SOLID-STATE EFFECTS ON THE STRUCTURE AND ENERGETICS OF THE TAUTOMERS OF CREATININE", The Journal of chemical physics, 106(16), 1997, pp. 6612-6617
59. ANDREWS SB; BURTON NA; HILLIER IH
    A CORRECTIVE POTENTIAL FOR HYDROGEN IN DENSITY-FUNCTIONAL CALCULATIONS
    Chemical physics letters
    
    S.B. Andrews et al., "A CORRECTIVE POTENTIAL FOR HYDROGEN IN DENSITY-FUNCTIONAL CALCULATIONS", Chemical physics letters, 280(1-2), 1997, pp. 73-78
60. BRYCE RA; BUESNEL R; HILLIER IH; BURTON NA
    A SOLVATION MODEL USING A HYBRID QUANTUM MECHANICAL MOLECULAR MECHANICAL POTENTIAL WITH FLUCTUATING SOLVENT CHARGES/
    Chemical physics letters
    
    R.A. Bryce et al., "A SOLVATION MODEL USING A HYBRID QUANTUM MECHANICAL MOLECULAR MECHANICAL POTENTIAL WITH FLUCTUATING SOLVENT CHARGES/", Chemical physics letters, 279(5-6), 1997, pp. 367-371
61. ANDREWS SB; BURTON NA; HILLIER IH
    A STEPWISE REACTION-PATH FOR THE HOMOLYTIC CHEMISORPTION OF H-2 ONTO THE MGO(100) SURFACE
    Chemical physics letters
    
    S.B. Andrews et al., "A STEPWISE REACTION-PATH FOR THE HOMOLYTIC CHEMISORPTION OF H-2 ONTO THE MGO(100) SURFACE", Chemical physics letters, 269(5-6), 1997, pp. 475-478
62. AKHMATSKAYA EV; COOPER MD; BURTON NA; MASTERS AJ; HILLIER IH
    MONTE-CARLO SIMULATIONS OF WATER CLUSTERS ON A PARALLEL COMPUTER USING AN AB-INITIO POTENTIAL
    Chemical physics letters
    
    E.V. Akhmatskaya et al., "MONTE-CARLO SIMULATIONS OF WATER CLUSTERS ON A PARALLEL COMPUTER USING AN AB-INITIO POTENTIAL", Chemical physics letters, 267(1-2), 1997, pp. 105-110
63. HARRISON MJ; BURTON NA; HILLIER IH
    CATALYTIC MECHANISM OF THE ENZYME PAPAIN - PREDICTIONS WITH A HYBRID QUANTUM-MECHANICAL MOLECULAR MECHANICAL POTENTIAL
    Journal of the American Chemical Society
    
    M.J. Harrison et al., "CATALYTIC MECHANISM OF THE ENZYME PAPAIN - PREDICTIONS WITH A HYBRID QUANTUM-MECHANICAL MOLECULAR MECHANICAL POTENTIAL", Journal of the American Chemical Society, 119(50), 1997, pp. 12285-12291
64. HARRISON MJ; BURTON NA; HILLIER IH; GOULD IR
    MECHANISM AND TRANSITION-STATE STRUCTURE FOR PAPAIN-CATALYZED AMIDE HYDROLYSIS, USING A HYBRID QM MM POTENTIAL/
    Chemical communications
    
    M.J. Harrison et al., "MECHANISM AND TRANSITION-STATE STRUCTURE FOR PAPAIN-CATALYZED AMIDE HYDROLYSIS, USING A HYBRID QM MM POTENTIAL/", Chemical communications, (24), 1996, pp. 2769-2770
65. DAVIDSON MM; GOULD IR; HILLIER IH
    THE MECHANISM OF THE CATALYSIS OF THE CLAISEN REARRANGEMENT OF CHORISMATE TO PREPHENATE BY THE CHORISMATE MUTASE FROM BACILLUS-SUBTILIS - AMOLECULAR MECHANICS AND HYBRID QUANTUM-MECHANICAL MOLECULAR MECHANICAL STUDY
    Perkin transactions. 2
    
    M.M. Davidson et al., "THE MECHANISM OF THE CATALYSIS OF THE CLAISEN REARRANGEMENT OF CHORISMATE TO PREPHENATE BY THE CHORISMATE MUTASE FROM BACILLUS-SUBTILIS - AMOLECULAR MECHANICS AND HYBRID QUANTUM-MECHANICAL MOLECULAR MECHANICAL STUDY", Perkin transactions. 2, (4), 1996, pp. 525-532
66. VINCENT MA; BURTON NA; HILLIER IH
    PREDICTION OF THE STRUCTURES AND VIBRATIONAL FREQUENCIES OF OXYWATER AND 1-HYDROTRIOXY AND 2-HYDROTRIOXY BY THE STUDY OF OXYHYDROGEN SPECIES, USING DENSITY-FUNCTIONAL THEORY AND HIGH-LEVEL AB-INITIO METHODS
    Molecular physics
    
    M.A. Vincent et al., "PREDICTION OF THE STRUCTURES AND VIBRATIONAL FREQUENCIES OF OXYWATER AND 1-HYDROTRIOXY AND 2-HYDROTRIOXY BY THE STUDY OF OXYHYDROGEN SPECIES, USING DENSITY-FUNCTIONAL THEORY AND HIGH-LEVEL AB-INITIO METHODS", Molecular physics, 87(4), 1996, pp. 945-959
67. CRAW JS; GUEST JM; COOPER MD; BURTON NA; HILLIER IH
    EFFECT OF HYDRATION ON THE BARRIER TO INTERNAL-ROTATION IN FORMAMIDE - QUANTUM-MECHANICAL CALCULATIONS INCLUDING EXPLICIT SOLVENT AND CONTINUUM MODELS
    Journal of physical chemistry
    
    J.S. Craw et al., "EFFECT OF HYDRATION ON THE BARRIER TO INTERNAL-ROTATION IN FORMAMIDE - QUANTUM-MECHANICAL CALCULATIONS INCLUDING EXPLICIT SOLVENT AND CONTINUUM MODELS", Journal of physical chemistry, 100(15), 1996, pp. 6304-6309
68. GREATBANKS SP; HILLIER IH; BURTON NA; SHERWOOD P
    ADSORPTION OF WATER AND METHANOL ON ZEOLITE BRONSTED ACID SITES - AN AB-INITIO, EMBEDDED-CLUSTER STUDY INCLUDING ELECTRON CORRELATION
    The Journal of chemical physics
    
    S.P. Greatbanks et al., "ADSORPTION OF WATER AND METHANOL ON ZEOLITE BRONSTED ACID SITES - AN AB-INITIO, EMBEDDED-CLUSTER STUDY INCLUDING ELECTRON CORRELATION", The Journal of chemical physics, 105(9), 1996, pp. 3770-3776
69. PALMER IJ; BROWN WB; HILLIER IH
    SIMULATION OF THE CHARGE-TRANSFER ABSORPTION OF THE H2O O-2 VAN-DER-WAALS COMPLEX USING HIGH-LEVEL AB-INITIO CALCULATIONS/
    The Journal of chemical physics
    
    I.J. Palmer et al., "SIMULATION OF THE CHARGE-TRANSFER ABSORPTION OF THE H2O O-2 VAN-DER-WAALS COMPLEX USING HIGH-LEVEL AB-INITIO CALCULATIONS/", The Journal of chemical physics, 104(9), 1996, pp. 3198-3204
70. ANDREWS SB; BURTON NA; HILLIER IH; HOLENDER JM; GILLAN MJ
    MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS EMPLOYING A PLANE-WAVE BASIS - A COMPARISON WITH GAUSSIAN-BASIS CALCULATIONS
    Chemical physics letters
    
    S.B. Andrews et al., "MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS EMPLOYING A PLANE-WAVE BASIS - A COMPARISON WITH GAUSSIAN-BASIS CALCULATIONS", Chemical physics letters, 261(4-5), 1996, pp. 521-526
71. BROWN WB; HILLIER IH; MASTERS AJ; PALMER IJ; DOSSANTOS DHV; STEIN M; VINCENT MA
    MODELING THE PHOTONUCLEATION OF WATER-VAPOR BY UV IN THE PRESENCE OF OXYGEN AND THE ABSENCE OF POLLUTANTS
    Faraday discussions
    
    W.B. Brown et al., "MODELING THE PHOTONUCLEATION OF WATER-VAPOR BY UV IN THE PRESENCE OF OXYGEN AND THE ABSENCE OF POLLUTANTS", Faraday discussions, (100), 1995, pp. 253-267
72. BALL S; ASHFOLD MNR; HANCOCK G; ZELLNER R; RAVISHANKARA AR; HERNANDEZ R; SMITH IWM; WODTKE AM; PYLE JA; CRUTZEN PJ; TUCK AF; GERSHENZON YM; CLARY DC; PLANE JMC; WHITEHEAD JC; HILLIER IH; MOLINA MJ; HERRMANN H; BROWN WB; MASTERS AJ; DOSSANTOS DHV; OKUMURA M; VAIDA V; ROSCOE HK; PETER T; CARSLAW K
    ATMOSPHERIC CHEMISTRY - MEASUREMENTS, MECHANISMS AND MODELS - GENERALDISCUSSION
    Faraday discussions
    
    S. Ball et al., "ATMOSPHERIC CHEMISTRY - MEASUREMENTS, MECHANISMS AND MODELS - GENERALDISCUSSION", Faraday discussions, (100), 1995, pp. 279-294
73. GOULD IR; BURTON NA; HALL RJ; HILLIER IH
    TAUTOMERISM IN URACIL, CYTOSINE AND GUANINE - A COMPARISON OF ELECTRON CORRELATION PREDICTED BY AB-INITIO AND DENSITY-FUNCTIONAL THEORY METHODS
    Journal of molecular structure. Theochem
    
    I.R. Gould et al., "TAUTOMERISM IN URACIL, CYTOSINE AND GUANINE - A COMPARISON OF ELECTRON CORRELATION PREDICTED BY AB-INITIO AND DENSITY-FUNCTIONAL THEORY METHODS", Journal of molecular structure. Theochem, 331(1-2), 1995, pp. 147-154
74. DAVIDSON MM; GOULD IR; HILLIER IH
    CONTRIBUTION OF TRANSITION-STATE BINDING TO THE CATALYTIC ACTIVITY OFBACILLUS-SUBTILIS CHORISMATE MUTASE
    Journal of the Chemical Society, Chemical Communications
    
    M.M. Davidson et al., "CONTRIBUTION OF TRANSITION-STATE BINDING TO THE CATALYTIC ACTIVITY OFBACILLUS-SUBTILIS CHORISMATE MUTASE", Journal of the Chemical Society, Chemical Communications, (1), 1995, pp. 63-64
75. HALL RJ; DAVIDSON MM; BURTON NA; HILLIER IH
    COMBINED DENSITY-FUNCTIONAL, SELF-CONSISTENT REACTION FIELD MODEL OF SOLVATION
    Journal of physical chemistry
    
    R.J. Hall et al., "COMBINED DENSITY-FUNCTIONAL, SELF-CONSISTENT REACTION FIELD MODEL OF SOLVATION", Journal of physical chemistry, 99(3), 1995, pp. 921-924
76. CRAW JS; VINCENT MA; HILLIER IH; WALLWORK AL
    AB-INITIO QUANTUM-CHEMICAL CALCULATIONS ON URANYL UO22+ PLUTONYL PUO22+, AND THEIR NITRATES AND SULFATES
    Journal of physical chemistry
    
    J.S. Craw et al., "AB-INITIO QUANTUM-CHEMICAL CALCULATIONS ON URANYL UO22+ PLUTONYL PUO22+, AND THEIR NITRATES AND SULFATES", Journal of physical chemistry, 99(25), 1995, pp. 10181-10185
77. DAVIDSON MM; HILLIER IH
    AQUEOUS ACCELERATION OF THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER - A HYBRID, EXPLICIT SOLVENT, AND CONTINUUM MODEL
    Journal of physical chemistry
    
    M.M. Davidson e I.H. Hillier, "AQUEOUS ACCELERATION OF THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER - A HYBRID, EXPLICIT SOLVENT, AND CONTINUUM MODEL", Journal of physical chemistry, 99(17), 1995, pp. 6748-6751
78. VINCENT MA; HILLIER IH
    STRUCTURES ON THE SINGLET AND TRIPLET O3H2 POTENTIAL-ENERGY SURFACES - IMPLICATIONS FOR PHOTONUCLEATION OF WATER IN THE PRESENCE OF MOLECULAR-OXYGEN
    Journal of physical chemistry
    
    M.A. Vincent e I.H. Hillier, "STRUCTURES ON THE SINGLET AND TRIPLET O3H2 POTENTIAL-ENERGY SURFACES - IMPLICATIONS FOR PHOTONUCLEATION OF WATER IN THE PRESENCE OF MOLECULAR-OXYGEN", Journal of physical chemistry, 99(10), 1995, pp. 3109-3113
79. BUESNEL R; HILLIER IH; MASTERS AJ
    MOLECULAR-DYNAMICS SIMULATION OF THE IONIZATION OF HYDROGEN-CHLORIDE IN WATER CLUSTERS USING A QUANTUM-MECHANICAL POTENTIAL
    Chemical physics letters
    
    R. Buesnel et al., "MOLECULAR-DYNAMICS SIMULATION OF THE IONIZATION OF HYDROGEN-CHLORIDE IN WATER CLUSTERS USING A QUANTUM-MECHANICAL POTENTIAL", Chemical physics letters, 247(4-6), 1995, pp. 391-394
80. DAVIDSON MM; HILLIER IH; VINCENT MA
    THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER IN THE GAS-PHASE AND AQUEOUS-SOLUTION - STRUCTURES AND ENERGIES PREDICTED BY HIGH-LEVEL AB-INITIO CALCULATIONS
    Chemical physics letters
    
    M.M. Davidson et al., "THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER IN THE GAS-PHASE AND AQUEOUS-SOLUTION - STRUCTURES AND ENERGIES PREDICTED BY HIGH-LEVEL AB-INITIO CALCULATIONS", Chemical physics letters, 246(6), 1995, pp. 536-540
81. GREATBANKS SP; SHERWOOD P; HILLIER IH; HALL RJ; BURTON NA; GOULD IR
    ADSORPTION ENERGIES OF NH3 AND NH4- AN EMBEDDED-CLUSTER MODEL INCLUDING ELECTRON CORRELATION( IN ZEOLITES )
    Chemical physics letters
    
    S.P. Greatbanks et al., "ADSORPTION ENERGIES OF NH3 AND NH4- AN EMBEDDED-CLUSTER MODEL INCLUDING ELECTRON CORRELATION( IN ZEOLITES )", Chemical physics letters, 234(4-6), 1995, pp. 367-372
82. VINCENT MA; HILLIER IH; BURTON NA
    ELECTRON CORRELATION AND THE STRUCTURE OF 1-HYDROTRIOXY AND 2-HYDROTRIOXY - AN AB-INITIO AND DENSITY-FUNCTIONAL APPROACH
    Chemical physics letters
    
    M.A. Vincent et al., "ELECTRON CORRELATION AND THE STRUCTURE OF 1-HYDROTRIOXY AND 2-HYDROTRIOXY - AN AB-INITIO AND DENSITY-FUNCTIONAL APPROACH", Chemical physics letters, 233(1-2), 1995, pp. 111-114
83. CHIU SSL; MCDOUALL JJW; HILLIER IH
    PREDICTION OF WHOLE REACTION PATHS FOR LARGE MOLECULAR-SYSTEMS
    Journal of the Chemical Society. Faraday transactions
    
    S.S.L. Chiu et al., "PREDICTION OF WHOLE REACTION PATHS FOR LARGE MOLECULAR-SYSTEMS", Journal of the Chemical Society. Faraday transactions, 90(12), 1994, pp. 1575-1579
84. POTTS AW; FHADIL HF; BENSON JM; HILLIER IH; MACDOWELL AA; JONES S
    FIXED-FREQUENCY AND THRESHOLD PHOTOELECTRON-SPECTROSCOPY OF MOLECULARCORE LEVELS USING SYNCHROTRON-RADIATION
    Journal of physics. B, Atomic molecular and optical physics
    
    A.W. Potts et al., "FIXED-FREQUENCY AND THRESHOLD PHOTOELECTRON-SPECTROSCOPY OF MOLECULARCORE LEVELS USING SYNCHROTRON-RADIATION", Journal of physics. B, Atomic molecular and optical physics, 27(3), 1994, pp. 473-480
85. YOUNG PE; HILLIER IH; GOULD IR
    ACCURATE PREDICTION OF THE SOLVATION OF NUCLEOTIDE BASE-PAIRS USING AN AB-INITIO CONTINUUM MODEL
    Perkin transactions. 2
    
    P.E. Young et al., "ACCURATE PREDICTION OF THE SOLVATION OF NUCLEOTIDE BASE-PAIRS USING AN AB-INITIO CONTINUUM MODEL", Perkin transactions. 2, (8), 1994, pp. 1717-1718
86. DAVIDSON MM; HILLIER IH
    CLAISEN REARRANGEMENT OF CHORISMIC ACID AND RELATED ANALOGS - AN AB-INITIO MOLECULAR-ORBITAL STUDY
    Perkin transactions. 2
    
    M.M. Davidson e I.H. Hillier, "CLAISEN REARRANGEMENT OF CHORISMIC ACID AND RELATED ANALOGS - AN AB-INITIO MOLECULAR-ORBITAL STUDY", Perkin transactions. 2, (7), 1994, pp. 1415-1417
87. COOPER MD; BURTON NA; HALL RJ; HILLIER IH
    COMBINED HARTREE-FOCK AND DENSITY-FUNCTIONAL THEORY - A DISTRIBUTED-MEMORY PARALLEL IMPLEMENTATION
    Journal of molecular structure. Theochem
    
    M.D. Cooper et al., "COMBINED HARTREE-FOCK AND DENSITY-FUNCTIONAL THEORY - A DISTRIBUTED-MEMORY PARALLEL IMPLEMENTATION", Journal of molecular structure. Theochem, 121, 1994, pp. 97-107
88. GOULD IR; HILLIER IH
    THE RELATION BETWEEN HYDROGEN-BOND STRENGTHS AND VIBRATIONAL FREQUENCY-SHIFTS - A THEORETICAL-STUDY OF COMPLEXES OF OXYGEN AND NITROGEN PROTON ACCEPTORS AND WATER
    Journal of molecular structure. Theochem
    
    I.R. Gould e I.H. Hillier, "THE RELATION BETWEEN HYDROGEN-BOND STRENGTHS AND VIBRATIONAL FREQUENCY-SHIFTS - A THEORETICAL-STUDY OF COMPLEXES OF OXYGEN AND NITROGEN PROTON ACCEPTORS AND WATER", Journal of molecular structure. Theochem, 120(1-2), 1994, pp. 1-8
89. DAVIDSON MM; HILLIER IH; HALL RJ; BURTON NA
    MODELING THE REACTION OH--]HCO3(-) IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION - A COMBINED DENSITY-FUNCTIONAL CONTINUUM APPROACH(CO2)
    Molecular physics
    
    M.M. Davidson et al., "MODELING THE REACTION OH--]HCO3(-) IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION - A COMBINED DENSITY-FUNCTIONAL CONTINUUM APPROACH(CO2)", Molecular physics, 83(2), 1994, pp. 327-333
90. GREATBANKS SP; SHERWOOD P; HILLIER IH
    EMBEDDED LUSTER MODEL FOR THE AB-INITIO STUDY OF BRONSTED ACIDITY IN ZEOLITES
    Journal of physical chemistry
    
    S.P. Greatbanks et al., "EMBEDDED LUSTER MODEL FOR THE AB-INITIO STUDY OF BRONSTED ACIDITY IN ZEOLITES", Journal of physical chemistry, 98(33), 1994, pp. 8134-8139
91. POTTS AW; FHADIL HF; BENSON JM; HILLIER IH
    FIXED-FREQUENCY AND THRESHOLD MOLECULAR PHOTOELECTRON-SPECTRA OF S-1S, SI-1S AND CL-1S CORE LEVELS
    Chemical physics letters
    
    A.W. Potts et al., "FIXED-FREQUENCY AND THRESHOLD MOLECULAR PHOTOELECTRON-SPECTRA OF S-1S, SI-1S AND CL-1S CORE LEVELS", Chemical physics letters, 230(6), 1994, pp. 543-546
92. DAVIDSON MM; HILLIER IH
    CALCULATION OF TRANSITION-STATE STRUCTURES AND KINETIC ISOTOPE EFFECTS IN THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER AND CHORISMIC ACID
    Chemical physics letters
    
    M.M. Davidson e I.H. Hillier, "CALCULATION OF TRANSITION-STATE STRUCTURES AND KINETIC ISOTOPE EFFECTS IN THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER AND CHORISMIC ACID", Chemical physics letters, 225(1-3), 1994, pp. 293-296
93. HALL RJ; BURTON NA; HILLIER IH; YOUNG PE
    TAUTOMERIC EQUILIBRIA IN 2-HYDROXYPYRIDINE AND IN CYTOSINE - AN ASSESSMENT OF DENSITY-FUNCTIONAL METHODS, INCLUDING GRADIENT CORRECTIONS
    Chemical physics letters
    
    R.J. Hall et al., "TAUTOMERIC EQUILIBRIA IN 2-HYDROXYPYRIDINE AND IN CYTOSINE - AN ASSESSMENT OF DENSITY-FUNCTIONAL METHODS, INCLUDING GRADIENT CORRECTIONS", Chemical physics letters, 220(1-2), 1994, pp. 129-132
94. GOULD IR; CORNELL WD; HILLIER IH
    A QUANTUM-MECHANICAL INVESTIGATION OF THE CONFORMATIONAL ENERGETICS OF THE ALANINE AND GLYCINE DIPEPTIDES IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION
    Journal of the American Chemical Society
    
    I.R. Gould et al., "A QUANTUM-MECHANICAL INVESTIGATION OF THE CONFORMATIONAL ENERGETICS OF THE ALANINE AND GLYCINE DIPEPTIDES IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION", Journal of the American Chemical Society, 116(20), 1994, pp. 9250-9256
95. DAVIDSON MM; HILLIER IH; HALL RJ; BURTON NA
    EFFECT OF SOLVENT ON THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER USING AB-INITIO CONTINUUM METHODS
    Journal of the American Chemical Society
    
    M.M. Davidson et al., "EFFECT OF SOLVENT ON THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER USING AB-INITIO CONTINUUM METHODS", Journal of the American Chemical Society, 116(20), 1994, pp. 9294-9297
96. BURTON NA; CHIU SSL; DAVIDSON MM; GREEN DVS; HILLIER IH; MCDOUALL JJW; VINCENT MA
    ROTATION ABOUT THE C-N BOND IN FORMAMIDE - AN AB-INITIO MOLECULAR-ORBITAL STUDY OF STRUCTURE AND ENERGETICS IN THE GAS-PHASE AND IN SOLUTION
    Journal of the Chemical Society. Faraday transactions
    
    N.A. Burton et al., "ROTATION ABOUT THE C-N BOND IN FORMAMIDE - AN AB-INITIO MOLECULAR-ORBITAL STUDY OF STRUCTURE AND ENERGETICS IN THE GAS-PHASE AND IN SOLUTION", Journal of the Chemical Society. Faraday transactions, 89(15), 1993, pp. 2631-2635
97. GOULD IR; VINCENT MA; HILLIER IH
    A THEORETICAL-STUDY OF THE INFRARED-SPECTRA OF GUANINE TAUTOMERS
    Spectrochimica acta. Part A: Molecular spectroscopy
    
    I.R. Gould et al., "A THEORETICAL-STUDY OF THE INFRARED-SPECTRA OF GUANINE TAUTOMERS", Spectrochimica acta. Part A: Molecular spectroscopy, 49(12), 1993, pp. 1727-1734
98. PARCHMENT OG; BURTON NA; HILLIER IH; VINCENT MA
    PREDICTIONS OF TAUTOMERIC EQUILIBRIA IN 2-HYDROXYPYRIDINE AND PYRIDINE-2-THIOL - CORRELATION-EFFECTS AND POSSIBLE DISCREPANCIES WITH EXPERIMENT
    Perkin transactions. 2
    
    O.G. Parchment et al., "PREDICTIONS OF TAUTOMERIC EQUILIBRIA IN 2-HYDROXYPYRIDINE AND PYRIDINE-2-THIOL - CORRELATION-EFFECTS AND POSSIBLE DISCREPANCIES WITH EXPERIMENT", Perkin transactions. 2, (5), 1993, pp. 861-863
99. GOULD IR; HILLIER IH
    MODELING OF TAUTOMERIC EQUILIBRIA OF 5-HYDROXYISOXAZOLE IN AQUEOUS-SOLUTION
    Perkin transactions. 2
    
    I.R. Gould e I.H. Hillier, "MODELING OF TAUTOMERIC EQUILIBRIA OF 5-HYDROXYISOXAZOLE IN AQUEOUS-SOLUTION", Perkin transactions. 2, (10), 1993, pp. 1771-1773
100. YOUNG P; GREEN DVS; HILLIER IH; BURTON NA
     ASSESSMENT OF QUANTUM-MECHANICAL CONTINUUM MODELS OF SOLVATION - THE PREDICTION OF TAUTOMER EQUILIBRIA, PARTITION-COEFFICIENTS AND AMINE BASICITY
     Molecular physics
     
     P. Young et al., "ASSESSMENT OF QUANTUM-MECHANICAL CONTINUUM MODELS OF SOLVATION - THE PREDICTION OF TAUTOMER EQUILIBRIA, PARTITION-COEFFICIENTS AND AMINE BASICITY", Molecular physics, 80(3), 1993, pp. 503-513