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- Currently displaying 21021 - 21040 of 30945 publications
Assessment of a Coulomb-attenuated exchange-correlation energy functional
Physical Chemistry Chemical Physics
(2005)
8
558
(doi: 10.1039/b511865d)
Structure, conformational stability, and enzymatic properties of acylphosphatase from the hyperthermophile Sulfolobus solfataricus
Proteins Structure Function and Bioinformatics
(2005)
62
64
(doi: 10.1002/prot.20703)
Computer-assisted design of asymmetric 1,3-dipolar cycloadditions between dimethylvinylborane and chiral nitrones
Tetrahedron
(2005)
61
10886
(doi: 10.1016/j.tet.2005.09.004)
Global minima for water clusters (H2O)n, n ≤ 21, described by a five-site empirical potential
Chem. Phys. Lett.
(2005)
415
302
(doi: 10.1016/j.cplett.2005.09.019)
Critical Influence of Adsorption Geometry in the Heterogeneous Epoxidation of “Allylic” Alkenes: Structure and Reactivity of Three Phenylpropene Isomers on Cu(111)
Journal of the American Chemical Society
(2005)
127
17007
(doi: 10.1021/ja055635i)
Template-Aluminosilicate Structures at the Early Stages of Zeolite ZSM-5 Formation. A Combined Preparative, Solid-state NMR, and Computational Study
The Journal of Physical Chemistry B
(2005)
109
22767
(doi: 10.1021/jp053217u)
Coarse-graining diblock copolymer solutions: a macromolecular version of the Widom–Rowlinson model
Molecular Physics
(2005)
103
3045
(doi: 10.1080/00268970500186086)
Simulating rare events in equilibrium or non-equilibrium stochastic systems
(2005)
Energy landscapes and properties of biomolecules.
Physical Biology
(2005)
2
s86
(doi: 10.1088/1478-3975/2/4/S02)
On the correlation between bond-length change and vibrational frequency shift in hydrogen-bonded complexes: A computational study of Y center dot center dot center dot HCl dimers (Y = N-2, CO, BF)
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2005)
127
15515
(doi: 10.1021/ja0543651)
Density functional theory study of tetrathiafulvalene and thianthrene in acetonitrile: structure, dynamics, and redox properties.
Journal of Physical Chemistry B
(2005)
110
3614
(doi: 10.1021/jp054841+)
DNA molecular motor driven micromechanical cantilever arrays.
J Am Chem Soc
(2005)
127
17054
(doi: 10.1021/ja0554514)
Quantum delocalization of hydrogen in the Li2NH crystal
The journal of physical chemistry. B
(2005)
109
22089
(doi: 10.1021/jp054961h)
The Structure of the Chiral Pt{531} Surface: A Combined LEED and DFT Study
The Journal of Physical Chemistry B
(2005)
109
22456
(doi: 10.1021/jp053321b)
Catalyst patterning methods for surface-bound chemical vapor deposition of carbon nanotubes
Applied Physics A
(2005)
81
1559
(doi: 10.1007/s00339-005-3338-6)
Hydrothermal synthesis, structural characterisation and magnetic behaviour of hybrid complexes of N-(phosphonomethyl)iminodiacetate
Journal of Molecular Structure
(2005)
754
51
Mononuclear and polynuclear chain complexes of a series of multinucleating N/S donor ligands
European Journal of Inorganic Chemistry
(2005)
2005
4533
(doi: 10.1002/ejic.200500704)
Synthesis of 5-aza-analogues of angucyclines: Manipulation of the 2-deoxy-C-glycoside subunit
Tetrahedron Letters
(2005)
46
7669
(doi: 10.1016/j.tetlet.2005.09.053)
Semipermanent p-nitrobenzyloxycarbonyl (pNZ) protection of Orn and Lys side chains: prevention of undesired alpha-Fmoc removal and application to the synthesis of cyclic peptides
Tetrahedron Letters
(2005)
46
7733
(doi: 10.1016/j.tetlet.2005.09.043)
