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  • Currently displaying 3881 - 3900 of 31556 publications
Author(s)
Publication title
Journal Name
Publication year
Maneuvering Applications of Covalent Organic Frameworks via Framework-Morphology Modulation
S Karak, K Dey, R Banerjee
Advanced Materials
(2022)
34
Quantum dynamics using path integral coarse-graining
F Musil, I Zaporozhets, F Noé, C Clementi, V Kapil
J Chem Phys
(2022)
157
Cavity ringdown studies of the E-H transition in an inductively coupled oxygen plasma: comparison of spectroscopic measurements and modelling
SDA Rogers, A Bond, BJ Rhodes, R Peverall, G Hancock, GAD Ritchie
Plasma Sources Science and Technology
(2022)
31
Torsional Tunneling Splitting in a Water Trimer
Y-C Zhu, S Yang, J-X Zeng, W Fang, L Jiang, DH Zhang, X-Z Li
Journal of the American Chemical Society
(2022)
144
Crumbling Crystals: On the Dissolution Mechanism of NaCl in Water
N O'Neill, C Schran, SJ Cox, A Michaelides
(2022)
Ligand design induced metal step-flow growth for deeply cyclable multivalent batteries
W Zhang, Z Shen, X Mao, J Mao, J Guo, L Fan, S Mao, Y Lu
(2022)
Hyperactive Learning (HAL) for Data-Driven Interatomic Potentials
C van der Oord, M Sachs, DP Kovács, C Ortner, G Csányi
(2022)
A structural biology community assessment of AlphaFold2 applications
M Akdel, DEV Pires, EP Pardo, J Jänes, AO Zalevsky, B Mészáros, P Bryant, LL Good, RA Laskowski, G Pozzati, A Shenoy, W Zhu, P Kundrotas, VR Serra, CHM Rodrigues, AS Dunham, D Burke, N Borkakoti, S Velankar, A Frost, J Basquin, K Lindorff-Larsen, A Bateman, AV Kajava, A Valencia, S Ovchinnikov, J Durairaj, DB Ascher, JM Thornton, NE Davey, A Stein, A Elofsson, TI Croll, P Beltrao
Nature Structural and Molecular Biology
(2022)
29
Sequence-based Prediction of the Cellular Toxicity Associated with Amyloid Aggregation within Protein Condensates.
A Horvath, M Vendruscolo, M Fuxreiter
Biochemistry
(2022)
61
Mapping structure heterogeneities and visualizing moisture degradation of perovskite films with nano-focus WAXS.
N Li, S Pratap, V Körstgens, S Vema, L Song, S Liang, A Davydok, C Krywka, P Müller-Buschbaum
Nature Communications
(2022)
13
The role of grain boundaries in low-temperature plasticity of olivine revealed by nanoindentation
D Avadanii, L Hansen, K Marquardt, D Wallis, M Ohl, A Wilkinson
(2022)
Hyperbranched Poly(β-amino ester)s (HPAEs) Structure Optimisation for Enhanced Gene Delivery: Non-Ideal Termination Elimination.
Y Li, Z He, J Lyu, X Wang, B Qiu, I Lara-Sáez, J Zhang, M Zeng, Q Xu, S A, JF Curtin, W Wang
Nanomaterials (Basel, Switzerland)
(2022)
12
Water-stable porous Al24 Archimedean solids for removal of trace iodine
Y-J Liu, Y-F Sun, S-H Shen, S-T Wang, Z-H Liu, W-H Fang, DS Wright, J Zhang
Nature communications
(2022)
13
Carboxysome-inspired electrocatalysis using enzymes for the reduction of CO2 at low concentrations
S Cobb, A Dharani, AR Oliveira, I Pereira, E Reisner
(2022)
Improved torque estimator for condensed-phase quasicentroid molecular dynamics.
G Trenins, C Haggard, SC Althorpe
J Chem Phys
(2022)
157
General Analytical Nuclear Forces and Molecular Potential Energy Surface from Full Configuration Interaction Quantum Monte Carlo.
T Jiang, W Fang, A Alavi, J Chen
Journal of Chemical Theory and Computation
(2022)
18
Comparison of Matsubara dynamics with exact quantum dynamics for an oscillator coupled to a dissipative bath
A Prada, ES Pós, SC Althorpe
(2022)
Frémy’s Salt as a Low-Persistence Hyperpolarization Agent: Efficient Dynamic Nuclear Polarization Plus Rapid Radical Scavenging
M Negroni, E Turhan, T Kress, M Ceillier, S Jannin, D Kurzbach
J Am Chem Soc
(2022)
144
Frenkel Excitons in Vacancy-ordered Titanium Halide Perovskites (Cs₂TiX₆)
SR Kavanagh, CN Savory, SM Liga, G Konstantatos, A Walsh, DO Scanlon
(2022)
Comment on "Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions" [J. Chem. Phys. 156, 034302 (2022)].
SN Pozdnyakov, MJ Willatt, AP Bartók, C Ortner, G Csányi, M Ceriotti
Journal of Chemical Physics
(2022)
157