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Currently displaying 5661 - 5680 of 29289 publications

The alchemical energy landscape for a pentameric cluster.

JWR Morgan, SC Glotzer

Journal of Chemical Physics

(2020)

152

014106

(doi: 10.1063/1.5130030)

The role of chemical design in the performance of organic semiconductors.

H Bronstein, CB Nielsen, BC Schroeder, I McCulloch

Nature reviews. Chemistry

(2020)

(doi: 10.1038/s41570-019-0152-9)

Cellulose Nanocrystal-Templated Tin Dioxide Thin Films for Gas Sensing.

A Ivanova, B Frka-Petesic, A Paul, T Wagner, AN Jumabekov, Y Vilk, J Weber, J Schmedt Auf der Günne, S Vignolini, M Tiemann, D Fattakhova-Rohlfing, T Bein

ACS applied materials & interfaces

(2020)

12639

(doi: 10.1021/acsami.9b11891)

Transforming Porous Organic Cages into Porous Ionic Liquids via a Supramolecular Complexation Strategy

K Jie, N Onishi, JA Schott, I Popovs, D-E Jiang, S Mahurin, S Dai

Angew Chem Int Ed Engl

(2020)

2268

(doi: 10.1002/anie.201912068)

De novo generation of hit-like molecules from gene expression signatures using artificial intelligence

O Méndez-Lucio, B Baillif, D-A Clevert, D Rouquié, J Wichard

Nature Communications

(2020)

(doi: 10.1038/s41467-019-13807-w)

Fragment-Based Design of Mycobacterium Tuberculosis InhA Inhibitors

M Sabbah, V Mendes, RG Vistal, DMG Dias, M Záhorszká, K Mikušová, J Korduláková, A Coyne, TL Blundell, C Abell

(2020)

(doi: 10.26434/chemrxiv.10280849.v2)

Fragment-Based Design of Mycobacterium Tuberculosis InhA Inhibitors

M Sabbah, V Mendes, RG Vistal, DMG Dias, M Záhorszká, K Mikušová, J Korduláková, A Coyne, TL Blundell, C Abell

(2020)

(doi: 10.26434/chemrxiv.10280849)

Double donation in trigonal planar iron–carbodiphosphorane complexes – a concise study on their spectroscopic and electronic properties

N-JH Kneusels, JE Münzer, K Flosdorf, D Jiang, B Neumüller, L Zhao, A Eichhöfer, G Frenking, I Kuzu

Dalton Trans

(2020)

2537

(doi: 10.1039/c9dt04725e)

Selective signalling of alcohols by a molecular lattice and mechanism of single-crystal-to-single-crystal transformations

JS Costa, S Rodríguez-Jiménez, GA Craig, B Barth, CM Beavers, SJ Teat, KJ Gagnon, LA Barrios, O Roubeau, G Aromí

Inorganic Chemistry Frontiers

(2020)

3165

(doi: 10.1039/d0qi00645a)

Cation-disordered rocksalt transition metal oxides and oxyfluorides for high energy lithium-ion cathodes

RJ Clément, Z Lun, G Ceder

Energy & Environmental Science

(2020)

345

(doi: 10.1039/c9ee02803j)

Solar activation of fungus coated in photothermal cloth.

Q Pan, R Li, J Jia, Y Wang

Journal of Materials Chemistry B

(2020)

2466

(doi: 10.1039/c9tb02857a)

Emerging opportunities and future directions: general discussion.

SC Althorpe, W Barford, J Blumberger, C Bungey, I Burghardt, A Datta, S Ghosh, S Giannini, T Grünbaum, S Habershon, S Hammes-Schiffer, S Hay, S Iyengar, G Jones, A Kelly, K Komarova, J Lawrence, Y Litman, J Mannouch, D Manolopoulos, C Martens, RJ Maurer, M Melander, M Rossi, K Sakaushi, M Saller, A Schile, S Sturniolo, G Trenins, G Worth

Faraday Discussions

(2020)

221

564

(doi: 10.1039/C9FD90077B)

New approaches to study excited states in density functional theory: general discussion

JG Brandenburg, K Burke, E Fromager, M Gatti, S Giarrusso, NI Gidopoulos, P Gori-Giorgi, D Gowland, T Helgaker, MJP Hodgson, L Lacombe, G Levi, P-F Loos, NT Maitra, E Maurina Morais, N Mehta, F Monti, MR Mulay, K Pernal, L Reining, P Romaniello, MR Ryder, A Savin, D Sirbu, AM Teale, AJW Thom, DG Truhlar, J Wetherell, W Yang

Faraday discussions

(2020)

224

483

(doi: 10.1039/D0FD90026E)