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  • Currently displaying 21101 - 21120 of 29854 publications
Author(s)
Publication title
Journal Name
Publication year
The performance of hybrid density functionals in solid state chemistry
F Corà, M Alfredsson, G Mallia, DS Middlemiss, WC Mackrodt, R Dovesi, R Orlando
Structure and Bonding
(2004)
113
Molecular surface point environments for virtual screening and the elucidation of binding patterns (MOLPRINT)
A Bender, HY Mussa, GS Gill, RC Glen
2004 IEEE INTERNATIONAL CONFERENCE ON SYSTEMS, MAN & CYBERNETICS, VOLS 1-7
(2004)
5
Hsp90: from structure to phenotype.
SE Jackson, C Queitsch, D Toft
Nature Structural Molecular Biology
(2004)
11
Using simulations to study vibrational relaxation of molecules in liquids
RM Lynden-Bell, FS Zhang
NOVEL APPROACHES TO THE STRUCTURE AND DYNAMICS OF LIQUIDS: EXPERIMENTS, THEORIES AND SIMULATIONS
(2004)
Conformational dynamics of OmpA: MD simulations of a bacterial outer membrane protein
PJ Bond, MSP Sansom
BIOPHYSICAL JOURNAL
(2004)
86
Highlights from the 39th ESF/EUCHEM Conference on Stereochemistry, Bürgenstock, Switzerland, April 2004
CJ Hayes, DR Spring
Chem. Commun.
(2004)
10
Lanthanide compounds containing a benzo-15-crown-5 derivatised [60]fullerene and the related [Tb(H2O)3(NO3)2(acac)]·C14H20O5supramolecular adduct
PCR Soares-Santos, T Trindade, AC Tomé, J Rocha, RAS Ferreira, LD Carlos, FAA Paz, J Klinowski, HIS Nogueira
New Journal of Chemistry
(2004)
28
FnIII Domains Predicting Mechanical Stability
RWS Rounsevell, J Clarke
Structure
(2004)
12
Ru(ii) and Rh(iii) porphyrin complexes of primary phosphine-substituted porphyrinsDedicated to the memory of Bhaskar G. Maiya.
E Stulz, M Maue, SM Scott, BE Mann, JKM Sanders
New Journal of Chemistry
(2004)
28
Development of a method for the measurement of long-range C-13-H-1 coupling constants from HMBC spectra
RAE Edden, J Keeler
Journal of Magnetic Resonance
(2004)
166
Photocatalytic properties of TiO2 modified with gold nanoparticles in the degradation of 4-chlorophenol in aqueous solution
A Orlov, DA Jefferson, N Macleod, RM Lambert
Catalysis Letters
(2004)
92
Solid-state NMR study of the anionic conductor Ca-doped Y2Ti2O7
N Kim, CP Grey
Dalton transactions (Cambridge, England : 2003)
(2004)
Are Hartree-Fock atoms too small or too large?
AJ Cohen, NC Handy, BO Roos
Phys. Chem. Chem. Phys.
(2004)
6
Spin-polarised surfaces: Current state of Density Functional Theory investigations
SJ Jenkins
(2004)
15
Relaxation to a perpetually pulsating equilibrium
D Lynden-Bell, RM Lynden-Bell
Journal of Statistical Physics
(2004)
117
The impact of Arctic ozone depletion on northern middle latitudes: Interannual variability and dynamical control
P Hadjinicolaou, JA Pyle
Journal of Atmospheric Chemistry
(2004)
47
Nanostructured polymers
WTS Huck
International Journal of Nanotechnology
(2004)
1
Some further applications of discrete path sampling to cluster isomerization
DJ Wales
Mol. Phys.
(2004)
102
Diode laser spectroscopy of 10B16O and 11B16O boron monoxide (X)
GD Stancu, J Röpcke, PB Davies
Journal of Molecular Spectroscopy
(2004)
223
Quantum Dynamics at Conical Intersections
SC Althorpe, GA Worth
(2004)