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Currently displaying 13601 - 13620 of 29882 publications

Switching between halogen- and hydrogen-bonding in stoichiometric variations of a cocrystal of a phosphine oxide

Y Oh, CW Nickels, F Garcia, W Jones, T Friščić

Crystengcomm

(2012)

6110

(doi: 10.1039/c2ce25653c)

A state-to-state dynamical study of the Br + H2 reaction: comparison of quantum and classical trajectory results

AN Panda, D Herráez-Aguilar, PG Jambrina, J Aldegunde, SC Althorpe, FJ Aoiz

Physical Chemistry Chemical Physics

(2012)

13067

(doi: 10.1039/c2cp41825h)

Application of inhomogeneous fluid solvation theory to model the distribution and thermodynamics of water molecules around biomolecules

DJ Huggins

Physical Chemistry Chemical Physics

(2012)

15106

(doi: 10.1039/c2cp42631e)

Taming the first-row diatomics: A full configuration interaction quantum Monte Carlo study

D Cleland, GH Booth, C Overy, A Alavi

J Chem Theory Comput

(2012)

4138

(doi: 10.1021/ct300504f)

A highly compliant protein native state with a spontaneous-like mechanical unfolding pathway

PO Heidarsson, I Valpapuram, C Camilloni, A Imparato, G Tiana, FM Poulsen, BB Kragelund, C Cecconi

Journal of the American Chemical Society

(2012)

134

17068

(doi: 10.1021/ja305862m)

Spin-transfer pathways in paramagnetic lithium transition-metal phosphates from combined broadband isotropic solid-state MAS NMR spectroscopy and DFT calculations

RJ Clément, AJ Pell, DS Middlemiss, FC Strobridge, JK Miller, MS Whittingham, L Emsley, CP Grey, G Pintacuda

J Am Chem Soc

(2012)

134

17178

(doi: 10.1021/ja306876u)

Dual template synthesis of a highly mesoporous SSZ-13 zeolite with improved stability in the methanol-to-olefins reaction

L Wu, V Degirmenci, PCMM Magusin, BM Szyja, EJM Hensen

Chem Commun (Camb)

(2012)

9492

(doi: 10.1039/c2cc33994c)

Selective RNA Versus DNA G‐Quadruplex Targeting by In Situ Click Chemistry

M Di Antonio, G Biffi, A Mariani, E-A Raiber, R Rodriguez, S Balasubramanian

Angewandte Chemie (International ed. in English)

(2012)

11073

(doi: 10.1002/anie.201206281)

Improved description of soft layered materials with van der Waals density functional theory.

G Graziano, J Klimeš, F Fernandez-Alonso, A Michaelides

Journal of Physics Condensed Matter

(2012)

424216

(doi: 10.1088/0953-8984/24/42/424216)

Lithocholic acid is an endogenous inhibitor of MDM4 and MDM2

SM Vogel, MR Bauer, AC Joerger, R Wilcken, T Brandt, DB Veprintsev, TJ Rutherford, AR Fersht, FM Boeckler

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

(2012)

109

16906

(doi: 10.1073/pnas.1215060109)

Salt Anions Promote the Conversion of HypF-N into Amyloid-Like Oligomers and Modulate the Structure of the Oligomers and the Monomeric Precursor State

S Campioni, B Mannini, JP López-Alonso, IN Shalova, A Penco, E Mulvihill, DV Laurents, A Relini, F Chiti

Journal of Molecular Biology

(2012)

424

132

(doi: 10.1016/j.jmb.2012.09.023)