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  • Currently displaying 5261 - 5280 of 30880 publications
Author(s)
Publication title
Journal Name
Publication year
Insights Into the Electric Double-Layer Capacitance of the Two-Dimensional Electrically Conductive Metal-Organic Framework Cu3(HHTP)2
JW Gittins, CJ Balhatchet, Y Chen, C Liu, DG Madden, S Britto, M Golomb, A Walsh, D Fairen-Jimenez, S Dutton, AC Forse
(2021)
A full configuration interaction quantum Monte Carlo study of ScO, TiO, and VO molecules
T Jiang, Y Chen, NA Bogdanov, E Wang, A Alavi, J Chen
The Journal of chemical physics
(2021)
154
Comparative study of single-atom gold and iridium on CeO2{111}
CJ Owen, SJ Jenkins
Journal of Chemical Physics
(2021)
154
Reduced variance analysis of molecular dynamics simulations by linear combination of estimators
SW Coles, E Mangaud, D Frenkel, B Rotenberg
(2021)
Modelling Mullins effect induced by chain delamination and reattachment
D Qian, F Meng
Polymer
(2021)
222
Surface Chirality Influences Molecular Rotation upon Desorption
SC Matysik, DJ Wales, SJ Jenkins
Physical review letters
(2021)
126
G392E neuroserpin causing the dementia FENIB is secreted from cells but is not synaptotoxic.
T Ingwersen, C Linnenberg, E D'Acunto, S Temori, I Paolucci, D Wasilewski, B Mohammadi, J Kirchmair, RC Glen, E Miranda, M Glatzel, G Galliciotti
Sci Rep
(2021)
11
Nature of Enhanced Brønsted Acidity Induced by Extraframework Aluminum in an Ultrastabilized Faujasite Zeolite: An In Situ NMR Study
B Mezari, PCMM Magusin, SMT Almutairi, EA Pidko, EJM Hensen
The Journal of Physical Chemistry C
(2021)
125
Porous Covalent Organic Nanotubes and Toroids: A Carbon Nanotube Analogue
R Banerjee, K Koner, S Karak, S Kandambeth, S Karak, N Thomas, L Leanza, C Perego, L Pesce, R Capelli, M Moun, M Bhakar, TG Ajithkumar, G Pavan
(2021)
Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization
A Banerjee, D Jasrasaria, SP Niblett, DJ Wales
Journal of Physical Chemistry A
(2021)
125
Phosphirenium ions as masked phosphenium Catalysts: Mechanistic evaluation and application in synthesis
D Gasperini, SE Neale, MF Mahon, SA Macgregor, RL Webster
ACS catalysis
(2021)
11
Multi-task Bayesian Optimization of Chemical Reactions
K Felton, D Wigh, A Lapkin
(2021)
Antibody Affinity Governs the Inhibition of SARS-CoV-2 Spike/ACE2 Binding in Patient Serum
S Fiedler, MA Piziorska, V Denninger, AS Morgunov, A Ilsley, AY Malik, MM Schneider, SRA Devenish, G Meisl, V Kosmoliaptsis, A Aguzzi, H Fiegler, TPJ Knowles
ACS infectious diseases
(2021)
7
A biosensor to gauge protein homeostasis resilience differences in the nucleus compared to cytosol of mammalian cells
CB Raeburn, A Ormsby, NS Moily, D Cox, S Ebbinghaus, A Dickson, G McColl, DM Hatters
(2021)
Recognition with Macrocycles and Interlocked Systems
A Docker, PD Beer
(2021)
Population control bias and importance sampling in full configuration interaction quantum Monte Carlo
K Ghanem, N Liebermann, A Alavi
Physical Review B
(2021)
103
Orientation analysis of sum frequency generation spectra of di-chain phospholipids: Effect of the second acyl chain
AP Fellows, MTL Casford, PB Davies
Aip Advances
(2021)
11
Critical assessment of protein intrinsic disorder prediction
M Necci, D Piovesan, CAID Predictors, DisProt Curators, SCE Tosatto
Nature methods
(2021)
18
Nuclear quantum effects in thermal conductivity from centroid molecular dynamics
BJ Sutherland, WHD Moore, DE Manolopoulos
(2021)
Host-Guest Induced Peptide Folding with Sequence-Specific Structural Chirality
DE Clarke, G Wu, C Wu, OA Scherman
J Am Chem Soc
(2021)
143