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- Currently displaying 5261 - 5280 of 30880 publications
Insights Into the Electric Double-Layer Capacitance of the Two-Dimensional Electrically Conductive Metal-Organic Framework Cu3(HHTP)2
(2021)
A full configuration interaction quantum Monte Carlo study of ScO, TiO, and VO molecules
The Journal of chemical physics
(2021)
154
164302
(doi: 10.1063/5.0046464)
Comparative study of single-atom gold and iridium on CeO2{111}
Journal of Chemical Physics
(2021)
154
164703
(doi: 10.1063/5.0048953)
Reduced variance analysis of molecular dynamics simulations by linear combination of estimators
(2021)
(doi: 10.48550/arxiv.2104.05038)
Modelling Mullins effect induced by chain delamination and reattachment
Polymer
(2021)
222
123608
Surface Chirality Influences Molecular Rotation upon Desorption
Physical review letters
(2021)
126
166101
G392E neuroserpin causing the dementia FENIB is secreted from cells but is not synaptotoxic.
Sci Rep
(2021)
11
8766
(doi: 10.1038/s41598-021-88090-1)
Nature of Enhanced Brønsted Acidity Induced by Extraframework Aluminum in an Ultrastabilized Faujasite Zeolite: An In Situ NMR Study
The Journal of Physical Chemistry C
(2021)
125
9050
(doi: 10.1021/acs.jpcc.1c00356)
Porous Covalent Organic Nanotubes and Toroids: A Carbon Nanotube Analogue
(2021)
(doi: 10.21203/rs.3.rs-360336/v1)
Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization
Journal of Physical Chemistry A
(2021)
125
3776
(doi: 10.1021/acs.jpca.1c00903)
Phosphirenium ions as masked phosphenium Catalysts: Mechanistic evaluation and application in synthesis
ACS catalysis
(2021)
11
5452
(doi: 10.1021/acscatal.1c01133)
Antibody Affinity Governs the Inhibition of SARS-CoV-2 Spike/ACE2 Binding in Patient Serum
ACS infectious diseases
(2021)
7
2362
(doi: 10.1021/acsinfecdis.1c00047)
A biosensor to gauge protein homeostasis resilience differences in the nucleus compared to cytosol of mammalian cells
(2021)
2021.04.19.440383
(doi: 10.1101/2021.04.19.440383)
Population control bias and importance sampling in full configuration interaction quantum Monte Carlo
Physical Review B
(2021)
103
155135
(doi: 10.1103/PhysRevB.103.155135)
Orientation analysis of sum frequency generation spectra of di-chain phospholipids: Effect of the second acyl chain
Aip Advances
(2021)
11
045119
(doi: 10.1063/5.0034885)
Critical assessment of protein intrinsic disorder prediction
Nature methods
(2021)
18
472
(doi: 10.1038/s41592-021-01117-3)
Nuclear quantum effects in thermal conductivity from centroid molecular dynamics
(2021)
Host-Guest Induced Peptide Folding with Sequence-Specific Structural Chirality
J Am Chem Soc
(2021)
143
6323
(doi: 10.1021/jacs.1c00342)