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  • Currently displaying 21561 - 21580 of 30903 publications
Author(s)
Publication title
Journal Name
Publication year
Ab initio molecular dynamics simulation of the aqueous Ru2+/Ru3+ redox reaction: the Marcus perspective.
J Blumberger, M Sprik
Journal of Physical Chemistry B
(2005)
109
Stereocontrolled Total Synthesis of (−)‐Aurisides A and B
I Paterson, GJ Florence, AC Heimann, AC Mackay
Angewandte Chemie International Edition
(2005)
44
An evaluation of the performane of chemistry transport models - Part 2: Detailed comparison with two selected campaigns
D Brunner, J Staehelin, HL Rogers, MO Köhler, JA Pyle, DA Hauglustaine, L Jourdain, TK Berntsen, M Gauss, ISA Isaksen, E Meijer, P van Velthoven, G Pitari, E Mancini, V Grewe, R Sausen
Atmos. Chem. Phys.
(2005)
5
Numerical Simulation of Crystal Nucleation in Colloids
S Auer, D Frenkel
Advances in Polymer Science
(2005)
173
Homeotropic alignment on surface-initiated liquid crystalline polymer brushes
PJ Hamelinck, WTS Huck
Journal of Materials Chemistry
(2005)
15
Beyond the isotropic atom model in crystal structure prediction of rigid molecules: Atomic multipoles versus point charges
GM Day, WDS Motherwell, W Jones
Crystal Growth and Design
(2005)
5
A new, low-temperature polymorph of O '-SiAlON
ME Bowden, GC Barris, IWM Brown, DA Jefferson
Journal of the American Ceramic Society
(2005)
81
Inclusion of C60 into an adjustable porphyrin dimer generated by dynamic disulfide chemistry.
AL Kieran, SI Pascu, T Jarrosson, JKM Sanders
Chemical communications (Cambridge, England)
(2005)
Two-photon vibronic spectroscopy of allene at 7.0–10.5 eV: experiment and theory
J-C Shieh, J-C Wu, R Li, J-L Chang, Y-JL **, D-WL **, M Hayashi, AM Mebel, NC Handy, Y-TC *
Molecular Physics
(2005)
103
A theory of vibrational frequency shifts revisited: application to dimers of LiH with the inert gases He, Ne, Ar and Kr
SACM *, AD Buckingham
Molecular Physics
(2005)
103
Symmetry and density functionals
DJW *
Molecular Physics
(2005)
103
Multiresolution quantum chemistry in multiwavelet bases: time-dependent density functional theory with asymptotically corrected potentials in local density and generalized gradient approximations
TY *, RJH *, NC Handy
Molecular Physics
(2005)
103
Selective polymorph transformation via solvent -drop grinding
AV Trask, N Shan, WDS Motherwell, W Jones, S Feng, RBH Tan, KJ Carpenter
Chem Commun (Camb)
(2005)
Strong in Vivo Maturation Compensates for Structurally Restricted H3 Loops in Antibody Repertoires*
E De Genst, K Silence, MA Ghahroudi, K Decanniere, R Loris, J Kinne, L Wyns, S Muyldermans
Journal of Biological Chemistry
(2005)
280
Comment on "a centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)]
TF Miller, DE Manolopoulos, PA Madden, M Konieczny, H Oberhofer
Journal of Chemical Physics
(2005)
122
Cover Picture: Self‐Assembly of the Octanuclear Cluster [Cu8(OH)10(NH2(CH2)2CH3)12]6+ and the One‐Dimensional N‐Propylcarbamate‐Linked Coordination Polymer {[Cu(O2CNH(CH2)2CH3)(NH2(CH2)2CH3)3](ClO4)}n (Chem. Eur. J. 3/2005)
F Bramsen, AD Bond, CJ McKenzie, RG Hazell, B Moubaraki, KS Murray
Chemistry – A European Journal
(2005)
11
Self-assembly of the octanuclear cluster [Cu8(OH) 10(NH2(CH2)2CH3) 12]6+ and the one-dimensional N-propylcarbamate-linked coordination polymer {[Cu(O2CNH(CH2)2CH 3)(NH2(CH2)2CH3) 3]ClO4)}n
F Bramsen, AD Bond, CJ McKenzie, RG Hazell, B Moubaraki, KS Murray
Chemistry (Weinheim an der Bergstrasse, Germany)
(2005)
11
CBED study of grain misorientations in AlGaN epilayers
S-L Sahonta, D Cherns, R Liu, FA Ponce, H Amano, I Akasaki
Ultramicroscopy
(2005)
103
Influence of El Niño Southern Oscillation on stratosphere/troposphere exchange and the global tropospheric ozone budget
G Zeng, JA Pyle
Geophysical Research Letters
(2005)
32
Simultaneous determination of protein structure and dynamics
K Lindorff-Larsen, RB Best, MA Depristo, CM Dobson, M Vendruscolo
Nature
(2005)
433