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Currently displaying 21261 - 21280 of 31086 publications

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

289

(doi: 10.1016/j.cplett.2005.07.074)

1,4,7,10-Tetrakis(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane

GO Lloyd, RC Luckay

Acta Crystallographica Section E: Crystallographic Communications

(2005)

O3405

(doi: 10.1107/s1600536805030023)

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 Crystallographica Section B: Structural Science, Crystal Engineering and Materials

(2005)

511

(doi: 10.1107/S0108768105016563)

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)

2547

(doi: 10.5194/acp-5-2547-2005)

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

495

(doi: 10.1016/j.jmb.2005.06.081)

PNA forms an i-motif

Y Krishnan-Ghosh, E Stephens, S Balasubramanian

Chemical Communications

(2005)

5278

(doi: 10.1039/b510405j)

Sum Frequency Generation from Langmuir−Blodgett Multilayer Films on Metal and Dielectric Substrates

J Holman, PB Davies, T Nishida, S Ye, DJ Neivandt

J Phys Chem B

(2005)

109

18723

(doi: 10.1021/jp051564y)

Large-N_f behavior of the Yukawa model: analytic results

S Caracciolo, BM Mognetti, A Pelissetto

PoS LAT

(2005)

2005

187

Lattice sums and their derivatives for surface adlayers

AJS *

Molecular Physics

(2005)

103

2477

(doi: 10.1080/00268970500178885)

First principles study of d→d excitations in bulk NiO

DS Middlemiss, WCM *

Molecular Physics

(2005)

103

2513

(doi: 10.1080/00268970500179537)

Screening for Dihydrofolate Reductase Inhibitors Using MOLPRINT 2D, a Fast Fragment-Based Method Employing the Naïve Bayesian Classifier: Limitations of the Descriptor and the Importance of Balanced Chemistry in Training and Test Sets

A Bender, HY Mussa, RC Glen

SLAS Discovery

(2005)

658

(doi: 10.1177/1087057105281048)

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)

4234

(doi: 10.1529/biophysj.105.067538)