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- Currently displaying 21201 - 21220 of 31130 publications
Assessment of a Coulomb-attenuated exchange-correlation energy functional
Phys Chem Chem Phys
(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
{10886-10893}
(doi: 10.1016/j.tet.2005.09.004)
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)
Global minima for water clusters (H2O)n, n<21, described by a five- site empirical potential
Chem. Phys. Lett.
(2005)
416
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)
J Am Chem Soc
(2005)
127
17007
(doi: 10.1021/ja055635i)
Coarse-graining diblock copolymer solutions: a macromolecular version of the Widom–Rowlinson model
Molecular Physics
(2005)
103
3045
(doi: 10.1080/00268970500186086)
Special Issue: Special Issue in Honour of Professor Benjamin Widom - Foreword
Molecular Physics
(2005)
103
2815
(doi: 10.1080/00268970500338711)
Energy landscapes and properties of biomolecules.
Phys Biol
(2005)
2
S86
(doi: 10.1088/1478-3975/2/4/S02)
Simulating rare events in equilibrium or non-equilibrium stochastic systems
(2005)
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
The 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)
The structure of the chiral Pt{531} Surface: A combined LEED and DFT study
J Phys Chem B
(2005)
109
22456
(doi: 10.1021/jp053321b)
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)
Catalyst patterning methods for surface-bound chemical vapor deposition of carbon nanotubes
Applied Physics A Materials Science and Processing
(2005)
81
1559
(doi: 10.1007/s00339-005-3338-6)
Quantum delocalization of hydrogen in the Li2NH crystal
Journal of Physical Chemistry B
(2005)
109
22089
(doi: 10.1021/jp054961h)
Use of p-nitrobenzyloxycarbonyl (pNZ) as a permanent protecting group in the synthesis of Kahalalide F analogs
Tetrahedron Letters
(2005)
46
7737
(doi: 10.1016/j.tetlet.2005.09.044)
Semipermanent p-nitrobenzyloxycarbonyl (pNZ) protection of Orn and Lys side chains: Prevention of undesired α-Fmoc removal and application to the synthesis of cyclic peptides
Tetrahedron Letters
(2005)
46
7733
(doi: 10.1016/j.tetlet.2005.09.043)
