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Currently displaying 7461 - 7480 of 29197 publications

Charge-transfer excited states: Seeking a balanced and efficient wave function ansatz in variational Monte Carlo

NS Blunt, E Neuscamman

– The Journal of chemical physics

(2017)

147,

194101

(doi: 10.1063/1.4998197)

Deriving Global OH Abundance and Atmospheric Lifetimes for Long‐Lived Gases: A Search for CH3CCl3 Alternatives

Q Liang, MP Chipperfield, EL Fleming, NL Abraham, P Braesicke, JB Burkholder, JS Daniel, S Dhomse, PJ Fraser, SC Hardiman, CH Jackman, DE Kinnison, PB Krummel, SA Montzka, O Morgenstern, A McCulloch, J Mühle, PA Newman, VL Orkin, G Pitari, RG Prinn, M Rigby, E Rozanov, A Stenke, F Tummon, GJM Velders, D Visioni, RF Weiss

– Journal of Geophysical Research: Atmospheres

(2017)

122,

11914

(doi: 10.1002/2017JD026926)

Simultaneous Determination of Protein Structure and Dynamics Using Cryo-Electron Microscopy

M Bonomi, R Pellarin, M Vendruscolo

(2017)

219972

(doi: 10.1101/219972)

Quantifying, Understanding and Evaluating the Effects of Gas Consumption in Lithium-Ion Cells

LD Ellis, JP Allen, LM Thompson, JE Harlow, WJ Stone, IG Hill, JR Dahn

– Journal of The Electrochemical Society

(2017)

164,

A3518

(doi: 10.1149/2.0191714jes)

Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published?

SK Ashenden, T Kogej, O Engkvist, A Bender

– J Chem Inf Model

(2017)

57,

2741

(doi: 10.1021/acs.jcim.7b00295)

Doubling the power of DP4 for computational structure elucidation

JM Goodman, K Ermanis, KEB Parkes, T Agback

– Organic & biomolecular chemistry

(2017)

15,

8998

(doi: 10.1039/c7ob01379e)

Online Differential Thermal Isotope Analysis of Hydration Water in Minerals by Cavity Ringdown Laser Spectroscopy

TK Bauska, G Walters, F Gázquez, DA Hodell

– Analytical chemistry

(2017)

90,

752

(doi: 10.1021/acs.analchem.7b03136)

Synthesis of isomerically pure δ-chloro-γ-vinylketones

RN Shakhmaev, AS Sunagatullina, RM Alieva, VV Zorin

– Russian Journal of General Chemistry

(2017)

87,

2472

(doi: 10.1134/S1070363217100310)

The solid-electrolyte interphase formation reactions of ethylene sulfate and its synergistic chemistry with prop-1-ene-1,3-sultone in lithium-ion cells

DS Hall, JP Allen, SL Glazier, LD Ellis, L Ma, JM Peters, IG Hill, JR Dahna

– Journal of the Electrochemical Society

(2017)

164,

A3445

(doi: 10.1149/2.0181714jes)

MobiDB 3.0: more annotations for intrinsic disorder, conformational diversity and interactions in proteins

D Piovesan, F Tabaro, L Paladin, M Necci, I Micetic, C Camilloni, N Davey, Z Dosztányi, B Mészáros, AM Monzon, G Parisi, E Schad, P Sormanni, P Tompa, M Vendruscolo, WF Vranken, SCE Tosatto

– Nucleic Acids Research

(2017)

46,

gkx1071-

(doi: 10.1093/nar/gkx1071)

In Silico Prediction of Compounds Binding to Human Plasma Proteins by QSAR Models

L Sun, H Yang, J Li, T Wang, W Li, G Liu, Y Tang

– ChemMedChem

(2017)

13,

572

(doi: 10.1002/cmdc.201700582)

Origin of Photoelectrochemical Generation of Dihydrogen by a Dye-Sensitized Photocathode without an Intentionally Introduced Catalyst

DA Hoogeveen, M Fournier, SA Bonke, A Nattestad, A Mishra, P Bäuerle, L Spiccia, AJ Mozer, AN Simonov

– The Journal of Physical Chemistry C

(2017)

121,

25836

(doi: 10.1021/acs.jpcc.7b08067)

Analysis of the natively unstructured RNA/protein-recognition core in the Escherichia coli RNA degradosome and its interactions with regulatory RNA/Hfq complexes

HA Bruce, D Du, D Matak-Vinkovic, KJ Bandyra, RW Broadhurst, E Martin, F Sobott, AV Shkumatov, BF Luisi

– Nucleic acids research

(2017)

46,

387

(doi: 10.1093/nar/gkx1083)

Infrared Spectroscopy of Ammonia on Iron: Adsorption, Synthesis and the Influence of Oxygen

SJ Jenkins, P Iyngaran, DC Madden, DA King

– Journal of Physical Chemistry C

(2017)

121,

24594

(doi: 10.1021/acs.jpcc.7b07494)

In Situ Characterization of Interfaces Relevant for Efficient Photoinduced Reactions

O Supplie, MM May, S Brückner, N Brezhneva, T Hannappel, EV Skorb

– Advanced Materials Interfaces

(2017)

1601118

(doi: 10.1002/admi.201601118)

An update of the Worldwide Integrated Assessment (WIA) on systemic insecticides. Part 2: impacts on organisms and ecosystems

L Pisa, D Goulson, E-C Yang, D Gibbons, F Sánchez-Bayo, E Mitchell, A Aebi, J van der Sluijs, CJK MacQuarrie, C Giorio, EY Long, M McField, M Bijleveld van Lexmond, J-M Bonmatin

– Environmental Science and Pollution Research

(2017)

28,

11749

(doi: 10.1007/s11356-017-0341-3)

Delivery of Native Proteins into C. Elegans Using a Transduction Protocol Based on Lipid Vesicles

M Perni, FA Aprile, S Casford, B Mannini, P Sormanni, CM Dobson, M Vendruscolo

– Scientific Reports

(2017)

15045

(doi: 10.1038/s41598-017-13755-9)