| SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome | Nature Chemistry | 2021 | 62 |
| Chiral Tridentate Ligands in Transition Metal-Catalyzed Asymmetric Hydrogenation | Chemical Reviews | 2021 | 25 |
| An Efficient Narrowband Near-Infrared at 1040 nm Organic Photodetector Realized by Intermolecular Charge Transfer Mediated Coupling Based on a Squaraine Dye | Advanced Materials | 2021 | 24 |
| Enhanced Concanavalin A Binding to Preorganized Mannose Nanoarrays in Glycodendrimersomes Revealed Multivalent Interactions | Angewandte Chemie - International Edition | 2021 | 20 |
| Electrocatalytic CO reduction on earth abundant 2D MoC and TiC MXenes | Chemical Communications | 2021 | 19 |
| Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories | Proceedings of the National Academy of Sciences of the United States of America | 2021 | 18 |
| Electronic Structure Methods for the Description of Nonadiabatic Effects and Conical Intersections | Chemical Reviews | 2021 | 13 |
| Modeling Liquid Water by Climbing up Jacob's Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials | Journal of Physical Chemistry B | 2021 | 13 |
| Unraveling topology-induced shape transformations in dendrimersomes | Soft Matter | 2021 | 11 |
| Targeting SARS-CoV-2 M3CLpro by HCV NS3/4a Inhibitors: Modeling and Screening | Journal of Chemical Information and Modeling | 2021 | 11 |
| Assigning confidence to molecular property prediction | Expert Opinion on Drug Discovery | 2021 | 10 |
| Benchmarking Quantum Mechanical Methods for the Description of Charge-Transfer States in π-Stacked Nucleobases | Journal of Chemical Theory and Computation | 2021 | 7 |
| Effect of water frustration on water oxidation catalysis in the nanoconfined interlayers of layered manganese oxides birnessite and buserite | Journal of Materials Chemistry A | 2021 | 7 |
| Development and Characterization of Xanthan Gum and Alginate Based Bioadhesive Film for Pycnogenol Topical Use in Wound Treatment | Pharmaceutics | 2021 | 6 |
| Self-interaction correction in water-ion clusters | Journal of Chemical Physics | 2021 | 6 |
| DMPDAB–Pd–MAH: A Versatile Pd(0) Source for Precatalyst Formation, Reaction Screening, and Preparative-Scale Synthesis | ACS Catalysis | 2021 | 6 |
| Mi3-GPU: MCMC-based Inverse Ising Inference on GPUs for protein covariation analysis | Computer Physics Communications | 2021 | 6 |
| Effect of dynamic correlation on the ultrafast relaxation of uracil in the gas phase | Faraday Discussions | 2021 | 6 |
| HJ-aggregates of donor-acceptor-donor oligomers and polymers | Journal of Chemical Physics | 2021 | 6 |
| Influence of Solvent on Dye-Sensitized Solar Cell Efficiency: What is so Special About Acetonitrile? | Particle and Particle Systems Characterization | 2021 | 5 |
| Molecular Dynamics Free Energy Simulations Reveal the Mechanism for the Antiviral Resistance of the M66I HIV-1 Capsid Mutation | Viruses | 2021 | 5 |
| Time Resolved Photoelectron Spectroscopy as a Test of Electronic Structure and Nonadiabatic Dynamics | Journal of Physical Chemistry Letters | 2021 | 5 |
| Development of sodium carboxymethyl cellulose based polymeric microparticles for in situ hydrogel wound dressing formation | International Journal of Pharmaceutics | 2021 | 5 |
| Determination of bacterial surface charge density via saturation of adsorbed ions | Biophysical Journal | 2021 | 5 |
| Light-Driven Dry Reforming of Methane on Metal Catalysts | Solar Rrl | 2021 | 5 |
