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  • Currently displaying 20261 - 20280 of 30180 publications
Author(s)
Publication title
Journal Name
Publication year
Probing the pressure-temperature stability of amyloid fibrils provides new insights into their molecular properties.
F Meersman, CM Dobson
Biochim Biophys Acta
(2005)
1764
Novel structural motifs in clusters of dipolar spheres: Knots, links, and coils
MA Miller, DJ Wales
J Phys Chem B
(2005)
109
Assessment of a Coulomb-attenuated exchange–correlation energy functional
MJG Peach, T Helgaker, P Sałek, TW Keal, OB Lutnaes, DJ Tozer, NC Handy
Physical Chemistry Chemical Physics
(2005)
8
Computer-assisted design of asymmetric 1,3-dipolar cycloadditions between dimethylvinylborane and chiral nitrones
J Díaz, MA Silva, JM Goodman, SC Pellegrinet
Tetrahedron
(2005)
61
Structure, conformational stability, and enzymatic properties of acylphosphatase from the hyperthermophile Sulfolobus solfataricus.
A Corazza, C Rosano, K Pagano, V Alverdi, G Esposito, C Capanni, F Bemporad, G Plakoutsi, M Stefani, F Chiti, S Zuccotti, M Bolognesi, P Viglino
Proteins
(2005)
62
Global minima for water clusters (H2O)n, n<21, described by a five- site empirical potential
T James, DJ Wales, J Hernández-Rojas
Chem. Phys. Lett.
(2005)
415
Critical influence of adsorption geometry in the heterogeneous epoxidation of "allylic" alkenes: Structure and reactivity of three phenylpropene isomers on Cu(111)
FJ Williams, RL Cropley, OPH Vaughan, AJ Urquhart, MS Tikhov, C Kolczewski, K Hermann, RM Lambert
Journal of the American Chemical Society
(2005)
127
Template-aluminosilicate structures at the early stages of zeolite ZSM-5 formation. A combined preparative, solid-state NMR, and computational study.
PCMM Magusin, VE Zorin, A Aerts, CJY Houssin, AL Yakovlev, CEA Kirschhock, JA Martens, RA van Santen
The journal of physical chemistry. B
(2005)
109
Coarse-graining diblock copolymer solutions: a macromolecular version of the Widom–Rowlinson model
CI Addison, JPH *, V Krakoviack, AA Louis
Molecular Physics
(2005)
103
Foreword
JP Hansen, J Rowlinson
Molecular Physics
(2005)
103
Simulating rare events in equilibrium or non-equilibrium stochastic systems
RJ Allen, D Frenkel, PRT Wolde
(2005)
Energy landscapes and properties of biomolecules.
DJ Wales
Physical Biology
(2005)
2
Density functional theory study of tetrathiafulvalene and thianthrene in acetonitrile: structure, dynamics, and redox properties.
J VandeVondele, R Lynden-Bell, EJ Meijer, M Sprik
The Journal of Physical Chemistry B
(2005)
110
On the correlation between bond-length change and vibrational frequency shift in hydrogen-bonded complexes: A computational study of Y•••HCl dimers (Y = N2, CO, BF)
SAC McDowell, AD Buckingham
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2005)
127
The structure of the chiral Pt{531} Surface: A combined LEED and DFT study
SR Puisto, G Held, V Ranea, SJ Jenkins, EE Mola, DA King
The journal of physical chemistry. B
(2005)
109
DNA molecular motor driven micromechanical cantilever arrays.
W Shu, D Liu, M Watari, CK Riener, T Strunz, ME Welland, S Balasubramanian, RA McKendry
Journal of the American Chemical Society
(2005)
127
Quantum delocalization of hydrogen in the Li2NH crystal
C Zhang, M Dyer, A Alavi
J Phys Chem B
(2005)
109
Catalyst patterning methods for surface-bound chemical vapor deposition of carbon nanotubes
S Hofmann, M Cantoro, M Kaempgen, DJ Kang, VB Golovko, HW Li, Z Yang, J Geng, WTS Huck, BFG Johnson, S Roth, J Robertson
Applied Physics A
(2005)
81
Mononuclear and polynuclear chain complexes of a series of multinucleating N/S donor ligands
TK Ronson, H Adams, MD Ward
European Journal of Inorganic Chemistry
(2005)
2005
Hydrothermal synthesis, structural characterisation and magnetic behaviour of hybrid complexes of N-(phosphonomethyl)iminodiacetate
F-N Shi, FAA Paz, PI Girginova, L Mafra, VS Amaral, J Rocha, A Makal, K Wozniak, J Klinowski, T Trindade
Journal of Molecular Structure
(2005)
754