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- Currently displaying 23161 - 23180 of 29460 publications
Computation of electronic chemical potentials using free energy density functionals
– Journal of Molecular Structure THEOCHEM
(2000)
506,
343
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 alpha-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
(2000)
1,
49
Global minima of protonated water clusters
– Chem. Phys. Lett.
(2000)
324,
279-288
Powder MAS NMR lineshapes of quadrupolar nuclei in the presence of second-order quadrupole interaction.
– Solid State Nucl Magn Reson
(2000)
16,
305
MAGIC: an integrated computational environment for the modelling of heavy-atom chemistry
– International Reviews in Physical Chemistry
(2000)
19,
327
(doi: 10.1080/01442350050034162)
Single-molecule analysis of DNA immobilized on microspheres
– Anal Chem
(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)
Understanding protein folding via free-energy surfaces from theory and experiment
– Trends in biochemical sciences
(2000)
25,
331
A compact monomeric intermediate identified by NMR in the denaturation of dimeric triose phosphate isomerase.
– Journal of molecular biology
(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
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)
Metal-driven self assembly of C3 symmetry molecular cages
– Chemical Communications
(2000)
1087
(doi: 10.1039/b001628o)
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 ν6 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 × 2) Using Supersonic Molecular Beams
– The 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
– Journal of Chemical Physics
(2000)
112,
10460
(doi: 10.1063/1.481709)
Density functional theory study of CO oxidation on Ru(0001) at low coverage
– Journal of Chemical Physics
(2000)
112,
10564
(doi: 10.1063/1.481690)
Hydrogen‐Bonding Clusters Leading to Formation of Supramolecular Dimers of Metalloporphyrin Receptors: Modulation of Lewis Acidity by π‐π Interactions
– Chemistry
(2000)
6,
2112