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Currently displaying 15041 - 15060 of 31149 publications

Cheminformatics

JK Wegner, A Sterling, R Guha, A Bender, J-L Faulon, J Hastings, N O'Boyle, J Overington, H Van Vlijmen, E Willighagen

Communications of the ACM

(2012)

(doi: 10.1145/2366316.2366334)

Reconstructed ribbon edges in thermally reduced graphene nanoribbons

M Acik, J Carretero-González, E Castillo-Martínez, DM Rogers, R Guzman, RH Baughman, YJ Chabal

Journal of Physical Chemistry C

(2012)

116

24006

(doi: 10.1021/jp303035m)

Nuclear quantum effects on the stability of cationic neon clusters

F Calvo, FY Naumkin, DJ Wales

Chemical Physics Letters

(2012)

551

(doi: 10.1016/j.cplett.2012.09.013)

Molecular characterization of the interaction of crotamine-derived nucleolar targeting peptides with lipid membranes

M Rodrigues, A Santos, BG de la Torre, G Rádis-Baptista, D Andreu, NC Santos

Biochim Biophys Acta

(2012)

1818

2707

(doi: 10.1016/j.bbamem.2012.06.014)

PaDEL‐DDPredictor: Open‐source software for PD‐PK‐T prediction

Y He, CY Liew, N Sharma, SK Woo, YT Chau, CW Yap

Journal of computational chemistry

(2012)

604

(doi: 10.1002/jcc.23173)

Felodipine-diazabicyclo[2.2.2]octane-water (1/1/1).

KA Solanko, AO Surov, GL Perlovich, A Bauer-Brandl, AD Bond

Acta Crystallographica Section C Crystal Structure Communications

(2012)

o456

(doi: 10.1107/s0108270112043405)

The influence of water and metal ions on the transport properties of trihexyl(tetradecyl)phosphonium chloride

PM Bayley, J Novak, T Khoo, MM Britton, PC Howlett, DR Macfarlane, M Forsyth

Australian Journal of Chemistry

(2012)

1542

(doi: 10.1071/CH12332)

An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo

GH Booth, D Cleland, A Alavi, DP Tew

J Chem Phys

(2012)

137

164112

(doi: 10.1063/1.4762445)

Highly enantio- and diastereoselective generation of two quaternary centers in spirocyclopropanation of oxindole derivatives.

A Noole, NS Sucman, MA Kabeshov, T Kanger, FZ Macaev, AV Malkov

Chemistry – A European Journal

(2012)

14929

(doi: 10.1002/chem.201203099)

Modelling future changes to the stratospheric source gas injection of biogenic bromocarbons

R Hossaini, MP Chipperfield, S Dhomse, C Ordóñez, A Saiz‐Lopez, NL Abraham, A Archibald, P Braesicke, P Telford, N Warwick, X Yang, J Pyle

Geophysical Research Letters

(2012)

L20813

(doi: 10.1029/2012GL053401)

Direct surface analysis of time-resolved aerosol impactor samples with ultrahigh-resolution mass spectrometry

SJ Fuller, Y Zhao, SS Cliff, AS Wexler, M Kalberer

Anal Chem

(2012)

9858

(doi: 10.1021/ac3020615)

Chemical physics of protein folding.

PG Wolynes, WA Eaton, AR Fersht

Proceedings of the National Academy of Sciences of the United States of America

(2012)

109

17770

(doi: 10.1073/pnas.1215733109)

Alkyltransferase-like protein (Atl1) distinguishes alkylated guanines for DNA repair using cation-π interactions.

OJ Wilkinson, V Latypov, JL Tubbs, CL Millington, R Morita, H Blackburn, A Marriott, G McGown, M Thorncroft, AJ Watson, BA Connolly, JA Grasby, R Masui, CA Hunter, JA Tainer, GP Margison, DM Williams

Proc Natl Acad Sci U S A

(2012)

109

18755

(doi: 10.1073/pnas.1209451109)