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- Currently displaying 19541 - 19560 of 29457 publications
The oxidation of NiAl: What can we learn from ab initio calculations?
– Annual Review of Materials Research
(2005)
35,
167
Prediction of atomic structure from sequence for double helical DNA oligomers
– Biopolymers
(2005)
81,
51
(doi: 10.1002/bip.20377)
Pathways for dissociative ethane chemisorption on Pt{1 1 0} (1 × 2) using density functional theory
– Chemical Physics Letters
(2005)
413,
289
(doi: 10.1016/j.cplett.2005.07.074)
1,4,7,10-tetrakis(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane
– Acta Crystallographica Section E Structure Reports Online
(2005)
61,
o3405
(doi: 10.1107/s1600536805030023)
PNA forms an i-motif.
– Chemical communications (Cambridge, England)
(2005)
5278
(doi: 10.1039/b510405j)
A third blind test of crystal structure prediction
– Acta Crystallogr B
(2005)
61,
511
(doi: 10.1107/s0108768105016563)
A broadband cavity ringdown spectrometer for in-situ measurements of atmospheric trace gases
– Atmospheric Chemistry and Physics
(2005)
5,
2547
(doi: 10.5194/acp-5-2547-2005)
Transition state contact orders correlate with protein folding rates.
– J Mol Biol
(2005)
352,
495
(doi: 10.1016/j.jmb.2005.06.081)
Sum frequency generation from langmuir-blodgett multilayer films on metal and dielectric substrates
– J Phys Chem B
(2005)
109,
18723
(doi: 10.1021/jp051564y)
First principles study of d -> d excitations in bulk NiO
– Molecular Physics
(2005)
103,
2513
(doi: 10.1080/00268970500179537)
Large-N_f behavior of the Yukawa model: analytic results
– PoS LAT
(2005)
2005,
187
Lattice sums and their derivatives for surface adlayers
– Molecular Physics
(2005)
103,
2477
(doi: 10.1080/00268970500178885)
Amyloid fibril formation can proceed from different conformations of a partially unfolded protein.
– Biophys J
(2005)
89,
4201
(doi: 10.1529/biophysj.105.068726)
Amyloid formation of a protein in the absence of initial unfolding and destabilization of the native state
– Biophysical Journal
(2005)
89,
4234
(doi: 10.1529/biophysj.105.067538)
Screening for dihydrofolate reductase inhibitors using MOLPRINT 2D, a fast fragment-based method employing the naïve Bayesian classifier: limitations of the descriptor and the importance of balanced chemistry in training and test sets.
– J Biomol Screen
(2005)
10,
658
(doi: 10.1177/1087057105281048)
The folded, tetrameric phosph(III)azane macrocycle [{P(μ-N tBu)}2{1,4-(NH)2C6H 4}]4
– Chemical communications (Cambridge, England)
(2005)
5041
(doi: 10.1039/b510636b)
(Ethane-1,2-diamine)dinitratopalladium(II)
– Acta Crystallographica Section E Structure Reports Online
(2005)
61,
M1940
(doi: 10.1107/s1600536805027224)
Distributed Multipole Analysis: Stability for Large Basis Sets
– Journal of Chemical Theory and Computation
(2005)
1,
1128
(doi: 10.1021/ct050190+)
Static, transient, and dynamic phase coexistence in metal nanoclusters.
– The Journal of chemical physics
(2005)
123,
104701
(doi: 10.1063/1.2000248)
Development of a biologically relevant calcium phosphate substrate for sum frequency generation vibrational spectroscopy.
– The Journal of Physical Chemistry A
(2005)
109,
8745
(doi: 10.1021/jp0525742)