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  • Currently displaying 23821 - 23840 of 30849 publications
Author(s)
Publication title
Journal Name
Publication year
Time and length scales in ab initio molecular dynamics
U Röthlisberger, M Sprik, J Hutter
BRIDGING TIME SCALES: MOLECULAR SIMULATIONS FOR THE NEXT DECADE
(2002)
605
A study of the known and hypothetical crystal structures of pyridine: why are there four molecules in the asymmetric unit cell?
AT Anghel, GM Day, SL Price
CrystEngComm
(2002)
4
A polymer-supported iridium catalyst for the stereoselective isomerisation of double bonds
IR Baxendale, A-L Lee, SV Ley
Synlett
(2002)
2002
Theoretical determination of the vibrational levels of NH3+ with MULTIMODE
C Léonard, S Carter, NC Handy
Physical Chemistry Chemical Physics
(2002)
4
Self-assembly of porphyrin arrays
L Baldini, CA Hunterf
ADVANCES IN INORGANIC CHEMISTRY, VOL 53
(2002)
53
A Clean Conversion of Aldehydes to Nitriles Using a Solid-Supported Hydrazine
IR Baxendale, SV Ley, HF Sneddon
Synlett
(2002)
2002
Oxygen scavenging by lithium zincates:: the synthesis, structural characterisation and derivatisation of [Ph(2-C5H4N)N]2ZnRLi•nthf (R = But, Bun; n = 1, 2)
SR Boss, R Haigh, DJ Linton, AEH Wheatley
Journal of the Chemical Society Dalton Transactions
(2002)
Designing neutral coordination networks with the aid of hydrogen bond mimicry using silver(I) carboxylates
L Brammer, MD Burgard, MD Eddleston, CS Rodger, NP Rath, H Adams
Crystengcomm
(2002)
4
C-H⋯π interactions in the low-temperature crystal structures of α,Ω-unsaturated linear hydrocarbons
AD Bond
Chemical Communications
(2002)
2
Application of Polymer-Supported Enzymes and Reagents in the Synthesis of γ-Aminobutyric Acid (GABA) Analogues
SV Ley, IR Baxendale, M Ernst, W-R Krahnert
Synlett
(2002)
Cation Ordering and Electrochemical Properties of the Cathode Materials LiZn x Mn2- x O4, 0 < x ≤ 0.5: A 6Li Magic-Angle Spinning NMR Spectroscopy and Diffraction Study
YJ Lee, S-H Park, C Eng, JB Parise, CP Grey
Chemistry of Materials
(2002)
14
The preparation of chromium, nickel and chromium-nickel alloy nanoparticles on supports
RD Tilley, DA Jefferson
J. Mater. Chem.
(2002)
12
The optical gas-sensing properties of an asymmetrically substituted porphyrin
JM Pedrosa, CM Dooling, TH Richardson, RK Hyde, CA Hunter, MT Martín, L Camacho
Journal of Materials Chemistry
(2002)
12
Constructing a map from the electron density to the exchange–correlation potential
JB Lucks, AJ Cohen, NC Handy
Phys. Chem. Chem. Phys.
(2002)
4
Energetics of enzyme stability.
M Vendruscolo
Trends Biotechnol
(2002)
20
What can classical simulators learn from ab initio simulations?
L Delle Site, RM Lyndeb-Bell, A Alavi
Journal of Molecular Liquids
(2002)
98-9
Reductive decomplexation of π-allyltricarbonyliron lactone complexes;: a new route to stereo-defined 1,7-diols and 2,3-diene-1,7-diols
CJ Hollowood, SV Ley
Chemical Communications
(2002)
2
Velocity auto-correlation functions in three-dimensional vibro-fluidized granular beds
RD Wildman, J-P Hansen, DJ Parker
Physics of Fluids
(2002)
14
Structural and thermodynamic properties of spin-polarized fluid hydrogen
H Xu, J-P Hansen
Physics of Plasmas
(2002)
9
Structure and chemistry of a zwitterionic amine–aldehyde adduct
AJ Kirby, IV Komarov, VA Bilenko, JE Davies, JM Rawson
Chemical Communications
(2002)