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  • Currently displaying 23041 - 23060 of 29245 publications
Author(s)
Publication title
Journal Name
Publication year
Computation of electronic chemical potentials using free energy density functionals
R Vuilleumier, M Sprik, A Alavi
Journal of Molecular Structure THEOCHEM
(2000)
506
Formation and seeding of amyloid fibrils from wild-type hen lysozyme and a peptide fragment from the β-domain
MR Krebs, DK Wilkins, EW Chung, MC Pitkeathly, AK Chamberlain, J Zurdo, CV Robinson, CM Dobson
J Mol Biol
(2000)
300
Accurate predictions for molecular magnetisabilities and rotational g tensors using a simple and efficient DFT approach
PJ Wilson, RD Amos, NC Handy
Journal of Molecular Structure: THEOCHEM
(2000)
506
Stabilisation of α-helices by site-directed mutagenesis reveals the importance of secondary structure in the transition state for acylphosphatase folding
N Taddei, F Chiti, T Fiaschi, M Bucciantini, C Capanni, M Stefani, L Serrano, CM Dobson, G Ramponi
Journal of Molecular Biology
(2000)
300
Protein folding transition states: elicitation of Hammond effects by 2,2,2-trifluoroethanol.
CP Yiu, MG Mateu, AR Fersht
Chembiochem : a European journal of chemical biology
(2000)
1
Global minima of protonated water clusters
MP Hodges, DJ Wales
Chemical Physics Letters
(2000)
324
Understanding protein folding via free-energy surfaces from theory and experiment.
AR Dinner, A Sali, LJ Smith, CM Dobson, M Karplus
Trends in biochemical sciences
(2000)
25
Powder MAS NMR lineshapes of quadrupolar nuclei in the presence of second-order quadrupole interaction.
G Ajoy, J Ramakrishna, S Bahçeli, J Klinowski
Solid State Nuclear Magnetic Resonance
(2000)
16
Single-molecule analysis of DNA immobilized on microspheres.
MA Osborne, WS Furey, D Klenerman, S Balasubramanian
Analytical chemistry
(2000)
72
Sodium promotion of the NO+C3H6 reaction over Rh/γ-Al2O3 catalysts
N Macleod, J Isaac, RM Lambert
Journal of Catalysis
(2000)
193
MAGIC: an integrated computational environment for the modelling of heavy-atom chemistry
A Willetts, L Gagliardi, AG Ioannou, C-K Skylaris, S Spencer, NC Handy, AM Simper
International Reviews in Physical Chemistry
(2000)
19
A compact monomeric intermediate identified by NMR in the denaturation of dimeric triose phosphate isomerase
CJ Morgan, DK Wilkins, LJ Smith, Y Kawata, CM Dobson
J Mol Biol
(2000)
300
Cr-doped Zr, Si-mesoporous molecular sieves as catalysts of CH2Cl2 oxidation
J Janas, R Janik, T Machej, EM Serwicka, E BielaƄska, E Bastardo-Gonzalez, W Jones
Catalysis Today
(2000)
59
Metal-driven self assembly of C-3 symmetry molecular cages
F Felluga, P Tecilla, L Hillier, CA Hunter, G Licini, P Scrimin
Chemical Communications
(2000)
Molecular insight into the non-innocence of a silica-support: the structure of a platinum–silsesquioxane derivative
EA Quadrelli, JE Davies, BFG Johnson, N Feeder
Chemical Communications
(2000)
Double fluorescence resonance energy transfer to explore multicomponent binding interactions: a case study of DNA mismatches
I Horsey, WS Furey, JG Harrison, MA Osborne, S Balasubramanian
Chemical Communications
(2000)
High-resolution laser spectroscopy of the v6 fundamental band of jet-cooled C2F6
M Loroño, W Henze, PB Davies
The Journal of Physical Chemistry A
(2000)
104
Production of synthesis gas by direct catalytic oxidation of methane on Pt{110} (1 x 2) using supersonic molecular beams
AV Walker, DA King
Journal of Physical Chemistry B
(2000)
104
Unusual bridged site for adsorbed oxygen adatoms: Theory and experiment for Ir{100}-(1×2)-O
K Johnson, Q Ge, S Titmuss, DA King
The Journal of Chemical Physics
(2000)
112
A density functional theory study of CO oxidation on Ru(0001) at low coverage
CJ Zhang, P Hu, A Alavi
The Journal of Chemical Physics
(2000)
112