Ian Henderson WILLIAMS
Publications
(May 2008)
In preparation
Computational active
site-directed mutagenesis reveals substrate sugar ring distortion of
endo-b-1,4-xylanase: a QM/MM MD analysis.
M. E. S. Soliman, G. D. Ruggiero, J. J.
Ruiz-Pernia,
Conformational topography
of halomethanediols XCH(OH)2 (X = H, F, Cl): a computational study.
M. Martínez-Avilés, J. S. Francisco and
Ian H. Williams
2008
111 Dyotropic rearrangement of a-lactone to b-lactone: a
computational study of small-ring halolactonisation.
J. G. Buchanan, G. D. Ruggiero and
Org. Biomol. Chem. (2008) 6, 66 – 72.
2007
110 Experimental and computational evidence for a-lactone
intermediates in the addition of aqueous bromine to disodium dimethyl-maleate
and fumarate.
N. Pirinççioğlu, J. J. Robinson, M.
F. Mahon, J. G. Buchanan and
Org. Biomol. Chem. (2007)
5,
4001-4009.
109 Glycosidase
inhibitors as conformational transition state analogues.
I. R. Greig and
Chem. Commun. (2007) 3747-3749.
108 Computational
investigation of mechanisms for ring-opening polymerization of 
-caprolactone: evidence for bifunctional
catalysis by alcohols.
N. Buis, S. A.
French, G. D. Ruggiero, B. Stengel, A. A. D. Tulloch and I. H.
Williams,
J. Chem. Theor. Comput. (2007)
3, 146-155.
2006
107 Theoretical simulations of free-energy
relationships in proton transfer.
I. H.
Williams,
in Handbook of Hydrogen Transfer, volume 1 (Chemical and Physical Aspects of
Hydrogen Transfer); Wiley-VCH, Weinheim,
2006, pp. 583-602.
106 The Walden cycle revisited: a computational
study of competitive ring closure to a- and b-lactones.
J. G. Buchanan, R. A. Diggle, G. D.
Ruggiero and
Chem. Commun. (2006) 1106 - 1108.
2005
105 Dependence of enzyme reaction mechanism on
protonation state of titratable residues and QM level description: lactate
dehydrogenase.
S. Ferrer, E. Silla, I. Tuñón, M. Oliva, V. Moliner and
Chem. Commun. (2005) 5873-5875.
104 High-level ab initio studies of the structure,
vibrational spectra, and energetics of S3.
J. S.
Francisco, J. R. Lyons and
J. Chem. Phys. (2005) 123 (5): Art. No. 054302 Aug 1 2005. (6
pp.)
103 Computing kinetic isotope effects for
chorismate mutase with high accuracy. a new DFT/MM strategy.
S. Martí,
V. Moliner, I. Tuñón and
J. Phys. Chem. (2005) 109. 3707-3710.
2004
102 QM/MM determination of kinetic isotope effects
for COMT-catalysed methyl transfer does not support compression hypothesis.
G. D. Ruggiero, I. H. Williams, M. Roca,
V. Moliner, and
J. Am. Chem. Soc. (2004) 126, 8634 – 8635.
101 Vibrational analysis of the chorismate
rearrangement: relaxed force constants, isotope effects, and activation
entropies calculated for reaction in vacuum, water, and the active site of
chorismate mutase.
G. D. Ruggiero, S. J. Guy, S. Martí, V. Moliner, and I. H. Williams,
J. Phys. Org. Chem. (2004) 17, 592 – 601.
2003
100 Theoretical modelling of enzyme catalytic
power: analysis of cratic and electrostatic factors in catechol O-methyl transferase.
M. Roca, S. Martí, J. Andres, V. Moliner, I. Tuñón, J. Bertran and I. H. Williams,
J. Am. Chem. Soc. (2003) 125, 7726 – 7737.
99 QM/MM calculations on kinetic isotope effects
in the chorismate mutase active site.
S. Martí,
V. Moliner, I. Tuñón and
2002
98 A hybrid QM/MM method: application to
hydration free energy calculations.
T. Shoeib, G. D.
Ruggiero, K. W. M. Siu, A. C. Hopkinson and I. H. Williams, J. Chem. Phys. (2002) 117, 2762-2770.
97 Experimental and computational studies of a-lactones.
J. G. Buchanan, M. H. Charlton, M. F.
Mahon, J. J. Robinson, G. D. Ruggiero and I. H. Williams,
J.
Phys. Org. Chem. (2002) 15,
642-646.
96 Computational study of electrophilic addition
to acrylate anion: cyclic halonium is the transition structure for
interconversion of a-lactones.
G. D. Ruggiero and
95 Kinetic isotope effects for gas phase SN2
methyl transfer: a computational study of anionic and cationic identity
reactions.
G. D. Ruggiero and
94 Rearrangement of the
1-oxaspiro[4.5]deca-6,9-dien-8-ylium ion. Part 1. A semiempirical (AM1),
density functional and ab initio
molecular orbital computational study.
C. W. McCleland, G. D. Ruggiero and I.
H. Williams, J. Chem. Soc., Perkin Trans.
2 (2002) 204-208.
2001
93 Oxiranones: a-lactones or
zwitterions? Insights from calculated electron density distribution analysis.
G. D. Ruggiero and
92 Evidence for a-lactone intermediates
in addition of aqueous bromine to disodium dimethyl maleate and fumarate.
J. J. Robinson, J. G. Buchanan, M. H.
Charlton, R. G. Kinsman, M. F. Mahon, and I. H. Williams, Chem. Commun. (2001) 485 –486.
91 Computational investigation of the effect of a-alkylation
on SN2 reactivity: acid-catalyzed hydrolysis of alcohols.
G. D. Ruggiero and
2000
90 Influence of compression upon kinetic isotope
effects for SN2 methyl transfer: a computational reappraisal.
V. Moliner and
89 Flexible QM/MM modelling embraces alternative
mechanisms for lactate dehydrogenase.
V. Moliner and
1999
88 Theoretical simulation of Brønsted
correlations for proton transfer and methyl transfer: the significance of the
Brønsted coefficient b.
I.H. Williams and P.A. Austin, Canad. J. Chem. (1999) 77, 830 – 841.
87 Transition-state structural refinement with
GRACE and CHARMM: Flexible QM/MM modelling for lactate dehydrogenase.
A. J. Turner, V. Moliner and I.H.
Williams, Phys. Chem. Chem. Phys.
(1999) 1, 1323 – 1331.
1998
86 Theoretical estimation of the activation
energy for the reaction HO.
+ H2O ®
H2O + .OH:
importance of tunnelling.
M.R. Hand, C.F. Rodriquez, I.H.
Williams & G.G. Balint-Kurti, J.
Phys. Chem.A (1998) 102, 5958 –
5966.
1997
85 Hydroxyoxiranone: an ab initio MO investigation of the structure and stability of a
model for a possible a-lactone intermediate in hydrolysis of sialyl
glycosides.
Stuart Firth-Clark, Christopher F.
Rodriquez and Ian H. Williams, J. Chem.
Soc., Perkin Trans. 2 (1997) 1943 – 1948.
84 Transition-state structural refinement with
GRACE and CHARMM: realistic modelling of lactate dehydrogenase using a combined
quantum/classical method.
V. Moliner, A. J. Turner and I. H.
Williams, J. Chem. Soc., Chem. Commun.
(1997) 1271 – 1272.
83 Ring strain energy and enthalpy of formation
of oxiranone: an ab initio
theoretical determination.
C. F. Rodriquez and
82 Ab
initio theoretical investigation of the mechanism for a-lactone
formation from a-halocarboxylates:
leaving group, substituent, solvent and isotope effects.
C. F. Rodriquez and
1996
81 Ab
initio study of the electronic spectrum of HOBr.
J. S. Francisco, M. R. Hand and I.H.
Williams, J. Phys. Chem. (1996) 100, 9250-9253.
80 Pressure dependence and metastable state
formation in the photolysis of dichlorine monoxide.
S. L. Nickolaisen, C. E. Miller, S. P.
Sander, M. R. Hand, I.H. Williams and J. S. Francisco, J. Chem. Phys. (1996) 104,
2857-2868.
79 Quantum-mechanical/molecular-mechanical
approaches to transition-state structure: mechanism of sialidase action.
J. A. Barnes and
78 Theoretical modelling of kinetic isotope
effects for glycoside hydrolysis in aqueous solution by a hybrid
quantum-mechanical/molecular-mechanical method.
J. A. Barnes and
1995
77 Geometrical preferences for general
acid-catalyzed hydride transfer: comparative theoretical study of transition
structures for concerted reduction of formaldehyde.
J. Wilkie and I.H. Williams, J. Chem. Soc., Perkin Trans. 2 (1995)
1559-1567.
76 Theoretical modelling of organic reaction
mechanisms,
I. H.
Williams, ULCC Annual Report 1993/94,
in press.
75 Atmospheric chemistry of organic halides,
J. S. Francisco and I. H. Williams, The Chemistry
of Functional Groups, Supplement D2: The Chemistry of Halides, Pseudo-Halides
and Azides, eds. S. Patai & Z. Rappoport, Wiley, 1995, ch. 26, pp.
1559-1583.
74 Biomolecular modelling,
I. H. Williams, Review of Supercomputing 1991-1994, EPSRC,
73 Potential energy surfaces for the hydrolysis
of a model for adenosine monophosphate,
J. A. Barnes and I. H. Williams, AIP Conf. Proc. 330, E.C.C.C 1 Comput. Chem.,
1994
72 Computational elucidation of the catalytic
mechanism for ketone reduction by an oxazaborolidine–borane adduct,
L. P. Linney, C. R. Self and I. H.
Williams, J. Chem. Soc., Chem. Commun.
(1994) 1651-1652.
71 A theoretical investigation of
hydride-bridging in chiral oxazaborolidine–borane adducts:
the importance of electron correlation,
L. P. Linney, C. R. Self and I. H.
Williams, Tetrahedron Asymmetry
(1994) 5, 813-816.
70 Transition-state structural variation and
mechanistic change,
J.A. Barnes, J. Wilkie and I.H.
Williams, J. Chem. Soc., Faraday Trans. (1994)
90, 1709-1714.
1993
69 Theoretical modelling of mechanisms for
glycoside hydrolysis.
J.A. Barnes and I.H. Williams, Organic Reactivity: Physical and Biological
Aspects (Proc. ESOR-IV/MMBP-II,
Newcastle, 1993), eds. B. T. Golding, R. J. Griffin and H. Maskill, Royal
Society of Chemistry, 1995, pp. 437-443.
68 A complete-active-space self-consistent field
and density functional study of FNO.
T.S. Dibble, J.S. Francisco, R.J.
Deeth, M.R. Hand & I.H. Williams, J.
Chem. Phys.(1994) 100, 459-463.
67 Characterization of the first excited
electronic state of carbonyl fluoride: is it planar or non-planar?
J.S. Francisco, Z. Li, M.R. Hand and
I.H. Williams, Chem. Phys. Lett. (1993)
214, 591-597.
66 Interplay of theory and experiment in the
determination of transition-state structure.
I.H. Williams, Chem. Soc. Rev. (1993) 22,
277-283.
65 Theoretical investigation of the origin of
secondary a-deuterium kinetic
isotope effects.
J.A. Barnes and I.H. Williams, J. Chem. Soc., Chem. Commun. (1993)
1286-1287.
64 Reaction pathways for gas-phase hydrolysis of
HXCO compounds: HXCO + H2O ® CHX(OH) 2 ® products.
J.S. Francisco and I.H. Williams, J. Am. Chem. Soc. (1993) 115, 3746-3751.
63 Thermochemistry of possible degradation
pathways for compounds CF3CHXY (X,Y = H,F, Cl) using AM1 and MNDO
semiempirical methods.
J.S. Francisco, W.A. Ghoul and I.H.
Williams, J. Mol. Struct., (Theochem)
(1993) 98, 35-39.
1992
62 Infrared and ultraviolet spectroscopic
characterisation of trifluoroacetaldehyde.
J.S. Francisco and I.H. Williams, Molec. Phys. (1992) 76, 1433-1441.
61 Structural and spectral consequences of ion
pairing. 5. BH4-Li+ and BH4-Na+
J.S. Francisco and I.H. Williams, J. Phys. Chem. (1992) 96, 7567-7570.
60 A re-examination of the infrared and
ultraviolet spectroscopy of trifluoroacetyl fluoride and trifluoroacetyl
chloride – an experimental and theoretical study.
J.S. Francisco and I.H. Williams, Spectrochim. Acta Part A - Mol. Spectrosc.
(1992) 48, 1115-1126.
59 Ab
initio valence bond study of the origin of barriers to hydrogen exchange
reactions.
P.R. Benneyworth, G.G. Balint-Kurti,
M.J. Davis & I.H. Williams, J. Phys.
Chem.(1992) 96, 4346-4353.
58 Barrier heights for hydrogen-atom transfer
reactions. Evaluation of ab initio MO
methods for the degenerate exchange HO.
+ H2O ®
H2O + .OH
A.A. Nanayakkara, G.G. Balint-Kurti and
I.H. Williams, J. Phys. Chem.(1992) 96, 3662-3669.
57 Transition-state structural variation in a
model for carbonyl reduction by lactate dehydrogenase: computational validation
of empirical predictions based upon Albery-More O'Ferrall-Jencks diagrams.
J. Wilkie and I.H. Williams, J. Am. Chem. Soc. (1992) 114, 5423-5425.
56 Theoretical characterization of low-lying
electronic states of FCO.
J.S. Francisco, A.N. Goldstein, M.A.
Robb and I.H. Williams, Chem. Phys. Lett.
(1992) 191, 13-22.
55 Structural and spectral consequences of ion
pairing. 6. BO2-Li+ and BO2-Na+
J.S. Francisco and I.H. Williams, Chem. Phys.(1992) 160, 255-263.
54 Theoretical studies of the structure and
thermochemistry of FO2 radical: comparison ofMøller-Plesset
perturbation, CASSCF and QCI methods.
J.S. Francisco, Y. Zhao, W.A. Lester
and I.H. Williams, J. Chem. Phys.(1992)
96, 2861-2867.
1991
53 A theoretical study of the A 2A1 ® X 2E transition in
trifluoromethoxy radical.
J.S. Francisco, Z. Li and I.H.
Williams, Chem. Phys. Lett.(1991) 186, 343-345.
52 A theoretical comparison of primary deuterium
kinetic isotope effects in analogous hydride and hydron transfer processes.
A.E. Pain and I.H. Williams, J. Chem. Soc., Chem. Commun. (1991)
1417-1418.
51 Nucleophilic addition to nitrile oxides:
concerted or stepwise?
M.T. Nguyen, S. Malone, A.F. Hegarty
and I.H. Williams, J. Org. Chem.
(1991) 56, 3683-3687.
50 Theoretical perspectives on proton transfer
and bifunctional catalysis.
I.H. Williams, l'Actualite Chimique (1991) 27-31.
49 Theoretical studies of hydride-transfer
reactivity: transition structures and the origin of chemical reaction barriers.
I.H. Williams, J. Mol. Struct., Theochem (1991) 230, 339-347.
1990
48 Organic reactivity: new light on old
concepts.
D.L.
Cooper, M.A. Robb and I.H. Williams, Chemistry
in
47 Theoretical organic chemistry.
I.H. Williams, Annual Rep. Prog. Chem., Sect. B, Org. Chem. 1989 (Publ. 1990) 86, 33-43.
46 Structural and spectral consequences of
ion-pairing. 4. Theoretical study of BF4-M+ (M
= Li, Na, K & Rb).
J.S. Francisco and I.H. Williams, J. Phys. Chem. (1990) 94, 8522-8529.
45 Theoretical investigation of
chlorofluorocarbon degradation processes: structures and energetics of XC(O)Ox
intermediates (X = F, Cl).
J.S. Francisco, A.N. Goldstein, Z. Li,
Y. Zhao and I.H. Williams, J. Phys. Chem.
(1990) 94, 4791-4795.
44 Deuterium fractionation factors for
carbon-hydrogen bonds: calculations using scaled quantum-mechanical force
constants.
I.H. Williams, J. Phys. Org. Chem. (1990) 3,
181-190.
43 Reaction-surface topography for hydride
transfer: ab initioMO studies of
isoelectronic systems CH3O- + CH2O and CH3NH2
+ CH2NH2+.
I.H. Williams, A.B. Miller and G.M.
Maggiora, J. Am. Chem. Soc. (1990) 112, 530-537; 7835.
1989
42 Theoretical organic chemistry.
I.H. Williams, Annual Rep. Prog. Chem., Sect. B, Org. Chem. 1988 (Publ. 1989) 85, 27-38.
41 New perspectives on the effect of halocarbon
degradation in ozone formation and destruction in stratospheric chemistry:
thermochemical consideration of oxidation processes for trihalomethyl radicals.
J.S. Francisco & I.H. Williams, Proc. 16th Ann. Mtg. Nat. Org. Black Chem.
Chem. Eng.,Chicago, IL (1989) Vol. 16, pp 59-72.
1988
40 Theoretical evaluation of kinetic
stereoelectronic effects on hydride transfer.
A.E. Pain and I.H. Williams, J. Chem. Soc., Chem. Commun. (1988)
1367-1368.
39 Theoretical chemistry.
I.H. Williams, Annual Rep. Prog. Chem., Sect. B, Org. Chem. 1987 (Publ. 1988) 84, 25-40.
38 Dissociation dynamics of FCO and HCO
radicals.
J.S. Francisco, A.N. Goldstein and I.H.
Williams, J. Chem. Phys. (1988) 89, 3044-3049.
37 Bronsted exponents and activated-complex
structure: an AM1 SCF-MO theoretical simulation of a rate-equilibrium
correlation for transfer of the methoxycarbonyl group between isoquinoline and
substituted pyridines.
R.B. Hammond and I.H. Williams, J. Chem. Soc., Perkin Trans. 2 (1989) 59-66.
36 Theoretical characterization of formylperoxy
and (haloformyl)peroxy radicals.
J.S. Francisco and I.H. Williams, J. Phys. Chem. (1988) 92, 5347-5352.
35 Structural and spectral consequences of
ion-pairing. III. A theoretical study of NO3-Li+ and
NO3-Na+.
J.S. Francisco and I.H. Williams, Chem. Phys. (1988) 120, 389-397.
34 The thermochemistry of polyoxides and polyoxy
radicals.
J.S. Francisco and I.H. Williams, Int. J. Chem. Kinet. (1988) 20, 455-466.
33 Theoretical probes for activated-complex
structures and properties: specific solvation effects and a simulated Bronsted
correlation.
I.H. Williams, Bull. Soc. Chim. Fr. (1988) 192-198.
1987
32 Dissociation dynamics of the trifluoromethoxy
radical.
J.S. Francisco, Z. Li and I.H.
Williams, Chem. Phys. Lett. (1987) 140, 531-536.
31 Theoretical modelling of specific solvation
effects upon carbonyl addition.
I.H. Williams, J. Am. Chem. Soc. (1987) 109,
6299-6307.
30 Structural and spectral consequences of
ion-pairing. II. A theoretical study of ClO3-Li+
and ClO3-Na+.
J.S. Francisco and I.H. Williams, Chem. Phys. (1987) 114, 339-345.
1986
29 Thermochemistry, structure and reactivity of
the trifluoromethoxy radical.
J.S. Francisco, J.I. Steinfeld and I.H.
Williams, Proc. 17th Int. Symp. Free Radicals, Granby Co., NBS Spec.
Publ. (US)
(1986) 716, 250-255.
28 Calculated conformational equilibrium isotope
effect for [2H1] cyclohexane.
I.H. Williams, J. Chem. Soc., Chem. Commun. (1986) 627-628.
27 Linearity and the unimportance of tunnelling
in hydride transfer: ab initio MO
studies.
B.G. Hutley, A.E. Mountain, I.H.
Williams, G.M. Maggiora and R.L. Schowen, J.
Chem. Soc., Chem. Commun. (1986) 267-268.
26 Conformational analysis of the iron acyl
complex [(h5-C5H5)Fe(CO)(PPh3)COCH3].
S.G. Davies, J.I. Seeman and I.H.
Williams, Tetrahedron Lett. (1986) 27, 619-622.
1985
25 Theoretical probes of activated-complex
structure and properties: substituent effects in carbonyl addition.
I.H. Williams, D. Spangler, G.M.
Maggiora & R.L. Schowen, J. Am. Chem.
Soc. (1985) 107, 7717-7723.
24 Structural and spectral consequences of
ion-pairing: a theoretical study of CF3O-Li+ and
CF3O-Na+.
J.S. Francisco and I.H. Williams, Chem. Phys. (1985) 98, 105-114.
23 Theoretical studies of isotope effects
pertinent to solvolysis mechanisms.
I.H. Williams, J. Chem. Soc., Chem. Commun. (1985) 510-511.
22 A theoretical study of the force-field for
carbon trioxide.
J.S. Francisco and I.H. Williams, Chem. Phys. (1985) 95, 373-383.
21 A theoretical study of the structure and
vibrational spectra of dioxirane and difluorodioxirane.
J.S. Francisco and I.H. Williams, Chem. Phys. (1985) 93, 71-82.
1984
20 Theoretical modelling of compression effects
in enzymic methyl transfer.
I.H. Williams, J. Am. Chem. Soc. (1984) 106,
7206-7212.
19 Theoretical characterization of the
trifluoromethoxy radical.
J.S. Francisco and I.H. Williams, Chem. Phys. Lett. (1984) 110, 240-246.
18 A theoretical study of the structure and
vibrational spectrum of the trifluoromethoxide anion.
J.S. Francisco and I.H. Williams, Molec. Phys. (1984) 52, 743-748.
1983
17 Determination and characterization of a
transition structure for water-formaldehyde addition.
D. Spangler, I.H. Williams and G.M.
Maggiora, J. Comput. Chem. (1983) 4, 524-541.
16 Calculation of secondary b-deuterium
equilibrium isotope effects on protonation and deprotonation of methanol and
methanediol.
I.H. Williams, J. Molec. Struct., Theochem (1983) 105, 105-117.
15 Force-constant computations in cartesian
coordinates. Elimination of translational and rotational contributions.
I.H. Williams, J. Molec. Struct., Theochem (1983) 94, 275-284.
14 Theoretical models for solvation and
catalysis in carbonyl addition.
I.H. Williams, D. Spangler, D.A. Femec,
G.M. Maggiora and R.L. Schowen,
J.
Am. Chem. Soc. (1983) 105,
31-40.
1982
13 Use and abuse of the distinguished-coordinate
method for transition-state structure searching.
I.H. Williams and G.M. Maggiora, J. Molec. Struct., Theochem (1982) 89, 365-378.
12 On the representation of force fields for
chemically reacting systems.
I.H. Williams, Chem. Phys. Lett. (1982) 88,
462-466.
11 Intermolecular interaction energies from
minimal-basis SCF calculations. Interactions pertinent to formaldehyde
hydration.
G.M. Maggiora and I.H. Williams, J. Molec. Struct., Theochem (1982) 88, 23-35.
1981
10 NPE effects in bimolecular elimination.
C.D. Chalk, J. McKenna, L.B. Sims and
I.H. Williams, J. Am. Chem. Soc.
(1981) 103, 281-284.
9 NPE effects in bimolecular nucleophilic
substitution.
C.D. Chalk, J. McKenna and I.H.
Williams, J. Am. Chem. Soc. (1981) 103, 272-281.
8 Calculation of kinetic isotope effects for
SN2 bromine exchange reactions: development of transition-state
force field for calculation of NPE effects.
J. McKenna, L.B. Sims and I.H.
Williams, J. Am. Chem. Soc. (1981) 103, 268-272.
7 Non-potential-energy (NPE) effects in
organic reactions: development of a suitable force field.
C.D. Chalk, B.G. Hutley, J. McKenna,
L.B. Sims and I.H. Williams,
J.
Am. Chem. Soc. (1981) 103,
260-268.
1980
6 Theoretical models for mechanism and
catalysis of carbonyl addition.
I.H. Williams, G.M. Maggiora and R.L.
Schowen,
J.
Am. Chem. Soc. (1980) 102,
7831-7839.
5 Theoretical models for transition-state
structure and catalysis in carbonyl addition.
I.H. Williams, D. Spangler, D.A. Femec,
G.M. Maggiora and R.L. Schowen,
J.
Am. Chem. Soc. (1980) 102,
6619-6621.
4 Stereochemistry of photosolvolysis of
(-)-1-phenylethyltrimethylammonium iodide in water and methanol, and
nucleophilic capture ratios during photosolvolysis of some benzylammonium
salts.
V. Lillis, J. McKenna, J.M. McKenna, M.J.
Smith, P.S. Taylor and I.H. Williams,
J. Chem. Soc., Perkin Trans. 2 (1980)
83-86.
1979
3 On the treatment of torsional coordinates
in vibrational analyses.
I.H.
Williams, J. McKenna and L.B. Sims,
J. Molec. Struct. (1979) 55, 147-150.
1977
2 Torsional
internal coordinates in normal coordinate calculations.
I.H.
Williams,
J. Molec. Spectrosc. (1977) 66, 288-301.
1974
1 Stereochemistry
of photosolvolysis of quaternary benzylammonium salts in hydroxylic solvents.
V. Lillis, J.
McKenna, J.M. McKenna and I.H. Williams,
J. Chem. Soc., Chem. Commun. (1974)
474.
Book Reviews:
Theoretical
organic chemistry and molecular modeling, W. B. Smith, VCH, 1996
I.H. Williams, Chem. Brit. (1997) 33, 63.
Symmetry and
topology in chemical reactivity, P. E. Schipper, World Scientific, 1994
I.H. Williams, Chem. Brit. (1995) 31, 809.
Structure and
reactivity,
J.F. Liebman and A. Greenberg (Eds.), VCH Publishers, 1988
I.H. Williams, J. Chem. Soc., Faraday
Trans. (1990) 86, 1910.
Published Abstracts:
Kinetic
isotope effects for enzyme-catalyzed methyl transfer,
G. D. Ruggiero, I. H. Williams, M. Roca, V. Moliner, I. Tuñón,
Abstr. Papers Am. Chem. Soc. (2005) 230, 81-BIOL.
Role of
vibrational entropy in enzyme catalysis,
G. D. Ruggiero and I. H. Williams,
Abstr. Papers Am. Chem. Soc. (2004) 228, 307-PHYS Part 2
Theoretical
modelling of enzyme catalytic power: Analysis of "cratic" and
electrostatic factors in catechol O-methyl transferase.
I. H. Williams, M. Roca, S. Marti, J. Andres, V. Moliner, I Tuñón
and J Bertran,
Abstr. Papers Am. Chem. Soc. (2004) 227: 243-COMP Part 1
Modelling chemical reactivity with GRACE and
CHARMM,
I. H. Williams,
J. Molec. Graph. Modelling (1998) 16,
272-272.
Formyl halide hydrolysis,
G. A. Rickard and I. H. Williams,
J. Molec. Graph. Modelling (1998) 16,
277-277.
QM/MM modelling for chloroalkane hydrolysis,
G. D. Ruggiero and I. H. Williams,
J. Molec. Graph. Modelling (1998) 16,
277-278.
Pressure-dependence and metastable state
formation in the photolysis of dichlorine monoxide (Cl2O),
S. L. Nickolaisen, C. E. Miller, S. P. Sander, M. R. Hand, and I. H. Williams,
Abstr. Papers Am. Chem. Soc. (1995) 210, 54-PHYS.
Transition-state structural variation in a model
for carbonyl reduction by lactate dehydrogenase: quantum-chemical approaches,
J. Wilkie and I.H. Williams,
J. Molec. Graphics (1993) 11, 67-68.
Theoretical modelling of transition states for
biochemical processes,
I.H. Williams,
J. Molec. Recognition (1991) 4, 106.
On the representation of force fields for
chemically reacting systems,
I.H. Williams,
Bull. Soc. Chim. Belg. (1982) 91, 357.
Quantum-mechanical studies of the
transition-state for water-formaldehyde addition,
D. Spangler, I. H. Williams, G. M. Maggiora, and R. L. Schowen,
Abstr. Papers Am. Chem. Soc., (1980) 180, 45-ORGN
Theoretical approaches to the mechanism
of carbonyl addition
I. H. Williams, G. M.
Maggiora, and R. L. Schowen,
Abstr. Papers Am. Chem. Soc., (1979)
SEP, 56-56.
Published Discussion:
General Discussion on Chemical Reaction Theory
I.H. Williams, Faraday Discuss. Chem.
Soc. (1998) 110, 477-520.
Faraday Symposium 29 "Potential Energy
Surfaces and Organic Reaction Paths"
I.H.
Williams, JCS Faraday. (1994) 90,
1615, 1673, 1679, 1737 – 1740, 1799.
General Discussion on Structure and Activity of
Enzymes
I.H. Williams, Faraday Discuss. Chem.
Soc. (1992) 93, 206-207 &
284-285.