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- Currently displaying 23041 - 23060 of 29245 publications
Computation of electronic chemical potentials using free energy density functionals
Journal of Molecular Structure THEOCHEM
(2000)
506
343
Formation and seeding of amyloid fibrils from wild-type hen lysozyme and a peptide fragment from the β-domain
J Mol Biol
(2000)
300
541
(doi: 10.1006/jmbi.2000.3862)
Accurate predictions for molecular magnetisabilities and rotational g tensors using a simple and efficient DFT approach
Journal of Molecular Structure: THEOCHEM
(2000)
506
335
Stabilisation of α-helices by site-directed mutagenesis reveals the importance of secondary structure in the transition state for acylphosphatase folding
Journal of Molecular Biology
(2000)
300
633
(doi: 10.1006/jmbi.2000.3870)
Protein folding transition states: elicitation of Hammond effects by 2,2,2-trifluoroethanol.
Chembiochem : a European journal of chemical biology
(2000)
1
49
Global minima of protonated water clusters
Chemical Physics Letters
(2000)
324
279
Understanding protein folding via free-energy surfaces from theory and experiment.
Trends in biochemical sciences
(2000)
25
331
Powder MAS NMR lineshapes of quadrupolar nuclei in the presence of second-order quadrupole interaction.
Solid State Nuclear Magnetic Resonance
(2000)
16
305
Single-molecule analysis of DNA immobilized on microspheres.
Analytical chemistry
(2000)
72
3678
(doi: 10.1021/ac000129r)
Sodium promotion of the NO+C3H6 reaction over Rh/γ-Al2O3 catalysts
Journal of Catalysis
(2000)
193
115
(doi: 10.1006/jcat.2000.2882)
MAGIC: an integrated computational environment for the modelling of heavy-atom chemistry
International Reviews in Physical Chemistry
(2000)
19
327
(doi: 10.1080/01442350050034162)
A compact monomeric intermediate identified by NMR in the denaturation of dimeric triose phosphate isomerase
J Mol Biol
(2000)
300
11
(doi: 10.1006/jmbi.2000.3834)
Cr-doped Zr, Si-mesoporous molecular sieves as catalysts of CH2Cl2 oxidation
Catalysis Today
(2000)
59
241
Metal-driven self assembly of C-3 symmetry molecular cages
Chemical Communications
(2000)
1087
(doi: 10.1039/b001628o)
Molecular insight into the non-innocence of a silica-support: the structure of a platinum–silsesquioxane derivative
Chemical Communications
(2000)
1031
(doi: 10.1039/b000992j)
Double fluorescence resonance energy transfer to explore multicomponent binding interactions: a case study of DNA mismatches
Chemical Communications
(2000)
1043
(doi: 10.1039/b002540m)
High-resolution laser spectroscopy of the v6 fundamental band of jet-cooled C2F6
The Journal of Physical Chemistry A
(2000)
104
6395
(doi: 10.1021/jp000737a)
Production of synthesis gas by direct catalytic oxidation of methane on Pt{110} (1 x 2) using supersonic molecular beams
Journal of Physical Chemistry B
(2000)
104
6462
(doi: 10.1021/jp0004112)
Unusual bridged site for adsorbed oxygen adatoms: Theory and experiment for Ir{100}-(1×2)-O
The Journal of Chemical Physics
(2000)
112
10460
(doi: 10.1063/1.481709)
A density functional theory study of CO oxidation on Ru(0001) at low coverage
The Journal of Chemical Physics
(2000)
112
10564
(doi: 10.1063/1.481690)