Present and Future of Surface-Enhanced Raman Scattering | ACS Nano | 2020 | 1K |
Accurate and Numerically Efficient rSCAN Meta-Generalized Gradient Approximation | Journal of Physical Chemistry Letters | 2020 | 87 |
Properties and Promise of Catenated Nitrogen Systems As High-Energy-Density Materials | Chemical Reviews | 2020 | 61 |
Repurposing human kinase inhibitors to create an antibiotic active against drug-resistant Staphylococcus aureus, persisters and biofilms | Nature Chemistry | 2020 | 36 |
Hierarchically 3D Porous Ag Nanostructures Derived from Silver Benzenethiolate Nanoboxes: Enabling CO Reduction with a Near-Unity Selectivity and Mass-Specific Current Density over 500 A/g | Nano Letters | 2020 | 29 |
Ions Tune Interfacial Water Structure and Modulate Hydrophobic Interactions at Silica Surfaces | Journal of the American Chemical Society | 2020 | 29 |
SARS-CoV-2 Simulations Go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome | | 2020 | 28 |
Dextran-Coated Cerium Oxide Nanoparticles: A Computed Tomography Contrast Agent for Imaging the Gastrointestinal Tract and Inflammatory Bowel Disease | ACS Nano | 2020 | 26 |
Direct C-H α-Arylation of Enones with ArI(OCR) Reagents | Journal of the American Chemical Society | 2020 | 24 |
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry | Journal of Chemical Physics | 2020 | 22 |
Analysis of the Destabilization of Bacterial Membranes by Quaternary Ammonium Compounds: A Combined Experimental and Computational Study | ChemBioChem | 2020 | 21 |
Nanovesicles displaying functional linear and branched oligomannose self-assembled from sequence-defined Janus glycodendrimers | Proceedings of the National Academy of Sciences of the United States of America | 2020 | 19 |
Plastid Transformation: How Does it Work? Can it Be Applied to Crops? What Can it Offer? | International Journal of Molecular Sciences | 2020 | 18 |
Sample Mining and Data Mining: Combined Real-Time and Retrospective Approaches for the Identification of Emerging Novel Psychoactive Substances | Journal of Forensic Sciences | 2020 | 17 |
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation | Journal of Chemical Physics | 2020 | 16 |
Seed-Assisted Growth of TiO Nanowires by Thermal Oxidation for Chemical Gas Sensing | Nanomaterials | 2020 | 13 |
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Molecular Dynamics. 1. Theory, Algorithm, and Performance | Journal of Chemical Theory and Computation | 2020 | 13 |
First-Principles Calculation of Water p Using the Newly Developed SCAN Functional | Journal of Physical Chemistry Letters | 2020 | 12 |
Adaptive Markov state model estimation using short reseeding trajectories | Journal of Chemical Physics | 2020 | 11 |
The transition between active and inactive conformations of Abl kinase studied by rock climbing and Milestoning | Biochimica Et Biophysica Acta - General Subjects | 2020 | 11 |
Metabolic profiling of synthetic cannabinoid 5F-ADB and identification of metabolites in authentic human blood samples via human liver microsome incubation and ultra-high-performance liquid chromatography/high-resolution mass spectrometry | Rapid Communications in Mass Spectrometry | 2020 | 11 |
Modeling of Diffusion of Acetone in UiO-66 | Journal of Physical Chemistry C | 2020 | 10 |
Ni- and Co-Substituted Metallic MoS2 for the Alkaline Hydrogen Evolution Reaction | ChemElectroChem | 2020 | 9 |
Lone Pair Rotational Dynamics in Solids | Physical Review Letters | 2020 | 9 |
Reconciling Simulated Ensembles of Apomyoglobin with Experimental Hydrogen/Deuterium Exchange Data Using Bayesian Inference and Multiensemble Markov State Models | Journal of Chemical Theory and Computation | 2020 | 9 |