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  • Currently displaying 20041 - 20060 of 29867 publications
Author(s)
Publication title
Journal Name
Publication year
Pathways for dissociative ethane chemisorption on Pt{110} (1x2) using density functional theory
AT Anghel, DJ Wales, SJ Jenkins, DA King
Chemical Physics Letters
(2005)
413
1,4,7,10-tetrakis(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane
GO Lloyd, RC Luckay
Acta Crystallographica Section E: Crystallographic Communications
(2005)
61
A broadband cavity ringdown spectrometer for in-situ measurements of atmospheric trace gases
M Bitter, SM Ball, IM Povey, RL Jones
Atmospheric Chemistry and Physics
(2005)
5
A third blind test of crystal structure prediction.
GM Day, WDS Motherwell, HL Ammon, SXM Boerrigter, RG Della Valle, E Venuti, A Dzyabchenko, JD Dunitz, B Schweizer, BP van Eijck, P Erk, JC Facelli, VE Bazterra, MB Ferraro, DWM Hofmann, FJJ Leusen, C Liang, CC Pantelides, PG Karamertzanis, SL Price, TC Lewis, H Nowell, A Torrisi, HA Scheraga, YA Arnautova, MU Schmidt, P Verwer
Acta Crystallogr B
(2005)
61
PNA forms an i-motif.
Y Krishnan-Ghosh, E Stephens, S Balasubramanian
Chemical communications (Cambridge, England)
(2005)
Transition State Contact Orders Correlate with Protein Folding Rates
E Paci, K Lindorff-Larsen, CM Dobson, M Karplus, M Vendruscolo
Journal of molecular biology
(2005)
352
Sum frequency generation from langmuir-blodgett multilayer films on metal and dielectric substrates
J Holman, PB Davies, T Nishida, S Ye, DJ Neivandt
Journal of Physical Chemistry B
(2005)
109
Lattice sums and their derivatives for surface adlayers
AJS *
Molecular Physics
(2005)
103
Large-N_f behavior of the Yukawa model: analytic results
S Caracciolo, BM Mognetti, A Pelissetto
PoS LAT
(2005)
2005
First principles study of d → d excitations in bulk NiO
DS Middlemiss, WCM *
Molecular Physics
(2005)
103
Simulating rare events in equilibrium or non-equilibrium stochastic systems
RJ Allen, D Frenkel, PRT Wolde
(2005)
Amyloid formation of a protein in the absence of initial unfolding and destabilization of the native state.
G Soldi, F Bemporad, S Torrassa, A Relini, M Ramazzotti, N Taddei, F Chiti
Biophysical Journal
(2005)
89
Amyloid fibril formation can proceed from different conformations of a partially unfolded protein
M Calamai, F Chiti, CM Dobson
Biophys J
(2005)
89
Screening for dihydrofolate reductase inhibitors using MOLPRINT 2D, a fast fragment-based method employing the naive Bayesian classifier: Limitations of the descriptor and the importance of balanced chemistry in training and test sets
A Bender, HY Mussa, RC Glen
Journal of biomolecular screening
(2005)
10
Aviation radiative forcing in 2000: An update on IPCC (1999)
R Sausen, I Isaksen, V Grewe, D Hauglustaine, DS Lee, G Myhre, MO Köhler, G Pitari, U Schumann, F Stordal, C Zerefos
Meteorol. Z.
(2005)
14
The folded, tetrameric phosph(iii)azane macrocycle [{P(µ-NtBu)}2{1,4-(NH)2C6H4}]4
F Dodds, F García, RA Kowenicki, M McPartlin, L Riera, A Steiner, DS Wright
Chem Commun (Camb)
(2005)
(Ethane-1,2-diamine)dinitratopalladium(II)
DJ Bray, JK Clegg, L-L Liao, LF Lindoy, JC McMurtrie, D Schilter, G Wei, T-J Won
Acta Crystallographica Section E Structure Reports Online
(2005)
61
Distributed multipole analysis: Stability for large basis sets
AJ Stone
Journal of Chemical Theory and Computation
(2005)
1
Static, transient, and dynamic phase coexistence in metal nanoclusters
D Schebarchov, SC Hendy
J Chem Phys
(2005)
123
Development of a biologically relevant calcium phosphate substrate for sum frequency generation vibrational spectroscopy
SJ McGall, PB Davies, DJ Neivandt
The Journal of Physical Chemistry A
(2005)
109