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  • Currently displaying 20381 - 20400 of 29636 publications
Author(s)
Publication title
Journal Name
Publication year
Numerical Simulation of Crystal Nucleation in Colloids
S Auer, D Frenkel
Advances in Polymer Science
(2005)
173
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 & Design
(2005)
5
Inclusion of C60 into an adjustable porphyrin dimer generated by dynamic disulfide chemistry
AL Kieran, SI Pascu, T Jarrosson, JKM Sanders
Chemical Communications
(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
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
Symmetry and density functionals
DJW *
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
A new, low-temperature polymorph of O '-SiAlON
ME Bowden, GC Barris, IWM Brown, DA Jefferson
Journal of the American Ceramic Society
(2005)
81
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
The Journal of biological chemistry
(2005)
280
Selective polymorph transformation via solvent-drop grinding
AV Trask, N Shan, WDS Motherwell, W Jones, S Feng, RBH Tan, KJ Carpenter
Chemical Communications
(2005)
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
The Journal of Chemical Physics
(2005)
122
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
F Bramsen, AD Bond, CJ McKenzie, RG Hazell, B Moubaraki, KS Murray
Chemistry – A European Journal
(2005)
11
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
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
Preparation of pyridinyl/pyridazinyloxymethyl substituted Raf kinase inhibitors : WO 2005/002673 A1
AL Gill, SJ Woodhead, AJ Woodhead, M Frederickson, A Padova, RP Apaya
(2005)
Real and reciprocal space structural correlations contributing to the first sharp diffraction peak in silica glass
T Uchino, JD Harrop, SN Taraskin, SR Elliott
Physical Review B
(2005)
71
Comparative analysis of protein-bound ligand conformations with respect to catalyst's conformational space subsampling algorithms.
J Kirchmair, C Laggner, G Wolber, T Langer
Journal of Chemical Information and Modeling
(2005)
45
Identification of 3-(acylamino)azepan-2-ones as stable broad-spectrum chemokine inhibitors resistant to metabolism in vivo
DJ Fox, J Reckless, SM Wilbert, I Greig, S Warren, DJ Grainger
Journal of medicinal chemistry
(2005)
48