| A critical overview of computational approaches employed for COVID-19 drug discovery | Chemical Society Reviews | 2021 | 36 |
| Electrochemical upgrading of depolymerized lignin: a review of model compound studies | Green Chemistry | 2021 | 20 |
| Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models | Journal of Chemical Information and Modeling | 2021 | 19 |
| Quantum Chemistry Calculations for Metabolomics | Chemical Reviews | 2021 | 18 |
| Influence of soil structure on the spread of Pseudomonas fluorescens in soil at microscale | European Journal of Soil Science | 2021 | 15 |
| Perspectives on SARS-CoV-2 Main Protease Inhibitors | Journal of Medicinal Chemistry | 2021 | 14 |
| Choosing the Right Lignin to Fully Replace Bisphenol A in Epoxy Resin Formulation | ChemSusChem | 2021 | 14 |
| Exhaled breath biomarker sensing | Biosensors and Bioelectronics | 2021 | 13 |
| Ultraviolet and Near-Infrared Dual-Band Selective-Harvesting Transparent Luminescent Solar Concentrators | Advanced Energy Materials | 2021 | 13 |
| Atomic and Electronic Structure Determinants Distinguish between Ethylene Formation and l-Arginine Hydroxylation Reaction Mechanisms in the Ethylene-Forming Enzyme | ACS Catalysis | 2021 | 12 |
| Investigating native capillary zone electrophoresis-mass spectrometry on a high-end quadrupole-time-of-flight mass spectrometer for the characterization of monoclonal antibodies | International Journal of Mass Spectrometry | 2021 | 11 |
| Thio-assisted reductive electrolytic cleavage of lignin β-O-4 models and authentic lignin | Green Chemistry | 2021 | 11 |
| Parametrization of Trivalent and Tetravalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models | Journal of Chemical Theory and Computation | 2021 | 10 |
| A versatile photothermal vaccine based on acid-responsive glyco-nanoplatform for synergistic therapy of cancer | Biomaterials | 2021 | 10 |
| Synthesis and immunological evaluation of the unnatural β-linked mucin-1 Thomsen-Friedenreich conjugate | Organic and Biomolecular Chemistry | 2021 | 10 |
| Recent advances (2019-2021) of capillary electrophoresis-mass spectrometry for multilevel proteomics | Mass Spectrometry Reviews | 2021 | 9 |
| Hydrogen bond system generated by nitroamino rearrangement: new character for designing next generation energetic materials | Chemical Communications | 2021 | 9 |
| Synthesis and immunological evaluation of synthetic peptide based anti-SARS-CoV-2 vaccine candidates | Chemical Communications | 2021 | 9 |
| One Step Closer to an Ideal Insensitive Energetic Molecule: 3,5-Diamino-6-hydroxy-2-oxide-4-nitropyrimidone and its Derivatives | Journal of the American Chemical Society | 2021 | 9 |
| Taming nitroformate through encapsulation with nitrogen-rich hydrogen-bonded organic frameworks | Nature Communications | 2021 | 8 |
| HFOX-1-Amino-1-hydrazino-2,2-Dinitroethylene as a Precursor to Trifluoromethyl, Dinitro, or Trinitro-Based Energetic 1,2,4-Triazoles | Organic Letters | 2021 | 8 |
| Cartilage tissue engineering using injectable functionalized Demineralized Bone Matrix scaffold with glucosamine in PVA carrier, cultured in microbioreactor prior to study in rabbit model | Materials Science and Engineering C | 2021 | 8 |
| You Are What You Assess: The Case for Emphasizing Chemistry on Chemistry Assessments | Journal of Chemical Education | 2021 | 8 |
| Citramalate synthase yields a biosynthetic pathway for isoleucine and straight- and branched-chain ester formation in ripening apple fruit | Proceedings of the National Academy of Sciences of the United States of America | 2021 | 8 |
| Is Externally Corrected Coupled Cluster Always Better Than the Underlying Truncated Configuration Interaction? | Journal of Chemical Theory and Computation | 2021 | 7 |
