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Currently displaying 19301 - 19320 of 29486 publications

Diabatic free energy curves and coordination fluctuations for the aqueous Ag⁺/Ag²⁺ redox couple:: A biased Born-Oppenheimer molecular dynamics investigation -: art. no. 064507

J Blumberger, I Tavernelli, ML Klein, M Sprik

– The Journal of chemical physics

(2006)

124,

064507

(doi: 10.1063/1.2162881)

Deterministic and statistical methods for reconstructing multidimensional NMR spectra.

JW Yoon, SJ Godsill, E Kupce, R Freeman

– Magnetic Resonance in Chemistry

(2006)

44,

197

(doi: 10.1002/mrc.1752)

Theory of C2Hx species on Pt{110}(1 x 2): Structure, stability, and thermal chemistry

AT Anghel, SJ Jenkins, DJ Wales, DA King

– The journal of physical chemistry. B

(2006)

110,

4147

(doi: 10.1021/jp055128n)

Plenty of room at the top

D Frenkel

– Nature Materials

(2006)

(doi: 10.1038/nmat1572)

Enforced Face-to-Face Stacking of Organic Semiconductor Building Blocks within Hydrogen-Bonded Molecular Cocrystals

AN Sokolov, T Friscić, LR MacGillivray

– J Am Chem Soc

(2006)

128,

2806

(doi: 10.1021/ja057939a)

Harvesting chemical information from the Internet using a distributed approach: ChemXtreme.

M Karthikeyan, S Krishnan, AK Pandey, A Bender

– J Chem Inf Model

(2006)

46,

452

(doi: 10.1021/ci050329+)

Translocation Boost Protein-Folding Efficiency of Double-Barreled Chaperonins

I Coluzza, SM van der Vies, D Frenkel

– Biophys J

(2006)

90,

3375

(doi: 10.1529/biophysj.105.074898)

Thermodynamically self-consistent liquid state theories for systems with bounded potentials

BM Mladek, G Kahl, M Neumann

– The Journal of chemical physics

(2006)

124,

064503

(doi: 10.1063/1.2167646)

Probing the mechanism of amyloidogenesis through a tandem repeat of the PI3-SH3 domain suggests a generic model for protein aggregation and fibril formation.

R Bader, R Bamford, J Zurdo, BF Luisi, CM Dobson

– J Mol Biol

(2006)

356,

189

(doi: 10.1016/j.jmb.2005.11.034)

Reactive Uptake of N2O5 by Aerosol Particles Containing Mixtures of Humic Acid and Ammonium Sulfate

CL Badger, PT Griffiths, I George, JPD Abbatt, RA Cox

– J Phys Chem A

(2006)

110,

6986

(doi: 10.1021/jp0562678)

Enhancement of charge-transport characteristics in polymeric films using polymer brushes.

GL Whiting, HJ Snaith, S Khodabakhsh, JW Andreasen, DW Breiby, MM Nielsen, NC Greenham, RH Friend, WTS Huck

– Nano Letters

(2006)

573

(doi: 10.1021/nl051803t)

Super-Arrhenius Diffusion in an Undercooled Binary Lennard-Jones Liquid Results from a Quantifiable Correlation Effect

VK de Souza, DJ Wales

– Physical review letters

(2006)

96,

057802

(doi: 10.1103/physrevlett.96.057802)

Sulfur, normally a poison, strongly promotes chemoselective catalytic hydrogenation: stereochemistry and reactivity of crotonaldehyde on clean and S-modified Cu(111).

ME Chiu, G Kyriakou, FJ Williams, DJ Watson, MS Tikhov, RM Lambert

– Chemical Communications

(2006)

1283

(doi: 10.1039/b517154g)

Characterization of the organic composition of aerosols from Rondônia, Brazil, during the LBA-SMOCC 2002 experiment and its representation through model compounds

S Decesari, S Fuzzi, MC Facchini, M Mircea, L Emblico, F Cavalli, W Maenhaut, X Chi, G Schkolnik, A Falkovich, Y Rudich, M Claeys, V Pashynska, G Vas, I Kourtchev, R Vermeylen, A Hoffer, MO Andreae, E Tagliavini, F Moretti, P Artaxo

– Atmospheric Chemistry and Physics

(2006)

375

(doi: 10.5194/acp-6-375-2006)

Synthesis of Li1+alpha V3O8 via a gel precursor: Part II, from xerogel to the anhydrous material

M Dubarry, J Gaubicher, D Guyomard, N Steunou, J Livage, N Dupre, CP Grey

– Chemistry of Materials

(2006)

18,

{629-636}

(doi: 10.1021/cm051508+)