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Currently displaying 5961 - 5980 of 29607 publications

Postscript on viable ground-states for calculating topological π-electron ring-currents using the hückel-london-pople-mcweeny model

TK Dickens, RB Mallion

Croatica Chemica Acta

(2020)

321

(doi: 10.5562/CCA3786)

Diarylethene moiety as an enthalpy-entropy switch: photoisomerizable stapled peptides for modulating p53/MDM2 interaction.

AV Strizhak, O Babii, S Afonin, I Bakanovich, T Pantelejevs, W Xu, E Fowler, R Eapen, K Sharma, MO Platonov, VV Hurmach, L Itzhaki, M Hyvönen, AS Ulrich, DR Spring, IV Komarov

Organic & Biomolecular Chemistry

(2020)

5359

(doi: 10.1039/d0ob00831a)

Ab initio structure prediction methods for battery materials a review of recent computational efforts to predict the atomic level structure and bonding in materials for rechargeable batteries

AF Harper, ML Evans, JP Darby, B Karasulu, CP Koçer, JR Nelson, AJ Morris

Johnson Matthey Technology Review

(2020)

103

(doi: 10.1595/205651320x15742491027978)

A microfluidic strategy for the detection of membrane protein interactions.

Y Zhang, TW Herling, S Kreida, QAE Peter, T Kartanas, S Törnroth-Horsefield, S Linse, TPJ Knowles

Lab on A Chip

(2020)

3230

(doi: 10.1039/d0lc00205d)

Zero-point energy and tunnelling: general discussion.

SC Althorpe, AM Alvertis, W Barford, RL Benson, I Burghardt, S Giannini, S Habershon, S Hammes-Schiffer, S Hay, S Iyengar, A Kelly, K Komarova, J Lawrence, Y Litman, C Martens, RJ Maurer, D Plant, M Rossi, K Sakaushi, A Schile, S Sturniolo, DP Tew, G Trenins, G Worth

Faraday Discussions

(2020)

221

478

(doi: 10.1039/C9FD90075F)

Solvent similarity index.

MD Driver, CA Hunter

Physical Chemistry Chemical Physics

(2020)

11967

(doi: 10.1039/d0cp01570a)

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 Discuss

(2020)

224

483

(doi: 10.1039/d0fd90026e)

Two-dimensional molybdenum carbides: active electrocatalysts for the nitrogen reduction reaction

B Zhang, J Zhou, SR Elliott, Z Sun

Journal of Materials Chemistry A

(2020)

23947

(doi: 10.1039/d0ta07039d)

Mapping mechanisms and growth regimes of magnesium electrodeposition at high current densities

R Davidson, A Verma, D Santos, F Hao, CD Fincher, D Zhao, V Attari, P Schofield, J Van Buskirk, A Fraticelli-Cartagena, TEG Alivio, R Arroyave, K Xie, M Pharr, PP Mukherjee, S Banerjee

Materials Horizons

(2020)

843

(doi: 10.1039/c9mh01367a)

Bandgap lowering in mixed alloys of Cs₂Ag(Sb_xBi_1−x)Br₆ double perovskite thin films

Z Li, SR Kavanagh, M Napari, RG Palgrave, M Abdi-Jalebi, Z Andaji-Garmaroudi, DW Davies, M Laitinen, J Julin, MA Isaacs, RH Friend, DO Scanlon, A Walsh, RLZ Hoye

Journal of Materials Chemistry A

(2020)

21780

(doi: 10.1039/d0ta07145e)

Selective n -propanol formation from CO 2 over degradation-resistant activated PdCu alloy foam electrocatalysts

M Rahaman, K Kiran, IZ Montiel, V Grozovski, A Dutta, P Broekmann

Green Chemistry

(2020)

6497

(doi: 10.1039/d0gc01636e)

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 Transactions

(2020)

2537

(doi: 10.1039/c9dt04725e)

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)