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Currently displaying 9321 - 9340 of 31546 publications

Conformal Regression for Quantitative Structure–Activity Relationship Modeling—Quantifying Prediction Uncertainty

F Svensson, N Aniceto, U Norinder, I Cortes-Ciriano, O Spjuth, L Carlsson, A Bender

J Chem Inf Model

(2018)

1132

(doi: 10.1021/acs.jcim.8b00054)

Catalytic enantioselective Minisci-type addition to heteroarenes.

RSJ Proctor, HJ Davis, RJ Phipps

Science

(2018)

360

419

(doi: 10.1126/science.aar6376)

Insulator-to-Metallic Spin-Filtering in 2D-Magnetic Tunnel Junctions Based on Hexagonal Boron Nitride.

M Piquemal-Banci, R Galceran, F Godel, S Caneva, M-B Martin, RS Weatherup, PR Kidambi, K Bouzehouane, S Xavier, A Anane, F Petroff, A Fert, SM-M Dubois, J-C Charlier, J Robertson, S Hofmann, B Dlubak, P Seneor

ACS Nano

(2018)

4712

(doi: 10.1021/acsnano.8b01354)

Aerosol midlatitude cyclone indirect effects in observations and high-resolution simulations

DT McCoy, PR Field, A Schmidt, DP Grosvenor, FA-M Bender, BJ Shipway, AA Hill, JM Wilkinson, GS Elsaesser

Atmospheric Chemistry and Physics

(2018)

5821

(doi: 10.5194/acp-18-5821-2018)

Low-dimensional quantum magnetism in Cu(NCS)₂: A molecular framework material

MJ Cliffe, J Lee, JAM Paddison, S Schott, P Mukherjee, MW Gaultois, P Manuel, H Sirringhaus, SE Dutton, CP Grey

Physical Review B

(2018)

144421

(doi: 10.1103/physrevb.97.144421)

Conformational dynamics in crystals reveal the molecular bases for D76N beta-2 microglobulin aggregation propensity.

T Le Marchand, M de Rosa, N Salvi, BM Sala, LB Andreas, E Barbet-Massin, P Sormanni, A Barbiroli, R Porcari, C Sousa Mota, D de Sanctis, M Bolognesi, L Emsley, V Bellotti, M Blackledge, C Camilloni, G Pintacuda, S Ricagno

Nat Commun

(2018)

1658

(doi: 10.1038/s41467-018-04078-y)

Bitopic Binding Mode of an M₁ Muscarinic Acetylcholine Receptor Agonist Associated with Adverse Clinical Trial Outcomes

SJ Bradley, C Molloy, C Bundgaard, AJ Mogg, KJ Thompson, L Dwomoh, HE Sanger, MD Crabtree, SM Brooke, PM Sexton, CC Felder, A Christopoulos, LM Broad, AB Tobin, CJ Langmead

Mol Pharmacol

(2018)

645

(doi: 10.1124/mol.118.111872)

Pressure gradients fail to predict diffusio-osmosis

Y Liu, R Ganti, D Frenkel

Journal of physics. Condensed matter : an Institute of Physics journal

(2018)

205002

(doi: 10.1088/1361-648x/aabd58)

Electrolysis of Natural Waters Contaminated with Transition‐Metal Ions: Identification of A Metastable FePb‐Based Oxygen‐Evolution Catalyst Operating in Weakly Acidic Solutions

SA Bonke, KL Abel, DA Hoogeveen, M Chatti, T Gengenbach, M Fournier, L Spiccia, AN Simonov

Chempluschem

(2018)

704

(doi: 10.1002/cplu.201800020)

Coupled forward-backward trajectory approach for nonequilibrium electron-ion dynamics

SA Sato, A Kelly, A Rubio

Physical Review B

(2018)

134308

(doi: 10.1103/PhysRevB.97.134308)

Crystal Structures, Local Atomic Environments, and Ion Diffusion Mechanisms of Scandium-Substituted Sodium Superionic Conductor (NASICON) Solid Electrolytes

Y Deng, C Eames, LHB Nguyen, O Pecher, KJ Griffith, M Courty, B Fleutot, J-N Chotard, CP Grey, MS Islam, C Masquelier

Chemistry of Materials

(2018)

2618

(doi: 10.1021/acs.chemmater.7b05237)

Screening and characterization of ternary oxides for high temperature carbon capture

MW Gaultois, MT Dunstan, AW Bateson, MSC Chan, CP Grey

Chemistry of Materials

(2018)

2535

(doi: 10.1021/acs.chemmater.7b04679)

Elucidating the Stability and Reactivity of Surface Intermediates on Single-Atom Alloy Catalysts