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Results: 1-25/37
Authors:
Tresadern, G
Willis, J
Hillier, IH
Watt, CIF
Citation: 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
Authors:
Jitariu, LC
Wang, F
Hillier, IH
Pilling, MJ
Citation: Lc. 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
Authors:
Nicoll, RM
Hindle, SA
MacKenzie, G
Hillier, IH
Burton, NA
Citation: Rm. 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
Authors:
Morao, I
Vincent, MA
Hillier, IH
Citation: 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
Authors:
Mohr, M
Bryce, RA
Hillier, IH
Citation: 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
Authors:
McNamara, JP
Hillier, IH
Citation: Jp. Mcnamara et Ih. 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
Authors:
Morao, I
Hillier, IH
Citation: I. Morao et Ih. Hillier, Magnetic analysis (NICS) of monoarylic cations. Linear relationship between aromaticity and Hammett constants (sigma(+)(p)), TETRAHEDR L, 42(27), 2001, pp. 4429-4431
Authors:
Bryce, RA
Hillier, IH
Naismith, JH
Citation: Ra. 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
Quantum mechanical dynamics of hydride transfer in polycyclic hydroxy ketones in the condensed phase
Authors:
Nicoll, RM
Hillier, IH
Truhlar, DG
Citation: Rm. 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
Authors:
Faulder, PF
Tresadern, G
Chohan, KK
Scrutton, NS
Sutcliffe, MJ
Hillier, IH
Burton, NA
Citation: Pf. 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
Authors:
Vincent, MA
Hillier, IH
Salsi, L
Citation: Ma. Vincent et al., The potential energy surfaces of N2O2 species: implications for selective catalytic reduction, PCCP PHYS C, 2(4), 2000, pp. 707-714
Authors:
McNamara, JP
Hillier, IH
Citation: Jp. Mcnamara et Ih. 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
Authors:
McNamara, JP
Hillier, IH
Citation: Jp. Mcnamara et Ih. 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
Authors:
McNamara, JP
Tresadern, G
Hillier, IH
Citation: Jp. 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
Authors:
Hall, RJ
Hindle, SA
Burton, NA
Hillier, IH
Citation: Rj. 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
Authors:
Sheppard, DW
Burton, NA
Hillier, IH
Citation: Dw. 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
Authors:
Hillier, IH
McDouall, JJW
Citation: Ih. Hillier et Jjw. 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
Authors:
Bryce, RA
Vincent, MA
Hillier, IH
Hall, RJ
Citation: Ra. 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
Authors:
Steele, HM
Wright, K
Nygren, MA
Hillier, IH
Citation: Hm. 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
Authors:
McNamara, JP
Hillier, IH
Citation: Jp. Mcnamara et Ih. Hillier, The facile hydrolysis of chlorine nitrate in aqueous sulfate aerosols, CHEM P LETT, 328(4-6), 2000, pp. 492-499
Authors:
Hall, RJ
Hillier, IH
Vincent, MA
Citation: Rj. Hall et al., Which density functional should be used to model hydration?, CHEM P LETT, 320(1-2), 2000, pp. 139-143
Authors:
Hart, JC
Sheppard, DW
Hillier, IH
Burton, NA
Citation: Jc. 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
Authors:
Smith, A
Vincent, MA
Hillier, IH
Citation: 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
Authors:
McNamara, JP
Hillier, IH
Citation: Jp. Mcnamara et Ih. 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
Authors:
Bryce, RA
Vincent, MA
Hillier, IH
Citation: Ra. 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