| Density functional theory is straying from the path toward the exact functional | Science | 2017 | 548 |
| Using coherence to enhance function in chemical and biophysical systems | Nature | 2017 | 367 |
| Understanding band gaps of solids in generalized Kohn-Sham theory | Proceedings of the National Academy of Sciences of the United States of America | 2017 | 280 |
| Ab initio theory and modeling of water | Proceedings of the National Academy of Sciences of the United States of America | 2017 | 246 |
| Natural Products as Platforms To Overcome Antibiotic Resistance | Chemical Reviews | 2017 | 245 |
| Interlayer-expanded MoS 2 | Materials Today | 2017 | 198 |
| Super-Resolution Imaging and Plasmonics | Chemical Reviews | 2017 | 173 |
| Enabling Colloidal Synthesis of Edge-Oriented MoS with Expanded Interlayer Spacing for Enhanced HER Catalysis | Nano Letters | 2017 | 173 |
| The Effects of Crystallinity on Charge Transport and the Structure of Sequentially Processed F4TCNQ-Doped Conjugated Polymer Films | Advanced Functional Materials | 2017 | 139 |
| Dynamics of the triplet-pair state reveals the likely coexistence of coherent and incoherent singlet fission in crystalline hexacene | Nature Chemistry | 2017 | 130 |
| Mitigation of Thin-Film Composite Membrane Biofouling via Immobilizing Nano-Sized Biocidal Reservoirs in the Membrane Active Layer | Environmental Science & Technology | 2017 | 117 |
| Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality | Proceedings of the National Academy of Sciences of the United States of America | 2017 | 105 |
| Effect of Interlayer Spacing on the Activity of Layered Manganese Oxide Bilayer Catalysts for the Oxygen Evolution Reaction | Journal of the American Chemical Society | 2017 | 103 |
| Quantitative 3D evolution of colloidal nanoparticle oxidation in solution | Science | 2017 | 100 |
| Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA | Physical Review B | 2017 | 96 |
| Photoprotection: extending lessons learned from studying natural sunscreens to the design of artificial sunscreen constituents | Chemical Society Reviews | 2017 | 96 |
| Multichannel Charge Transfer and Mechanistic Insight in Metal Decorated 2D-2D Bi WO -TiO Cascade with Enhanced Photocatalytic Performance | Small | 2017 | 88 |
| Progressive Design of Plasmonic Metal-Semiconductor Ensemble toward Regulated Charge Flow and Improved Vis-NIR-Driven Solar-to-Chemical Conversion | Small | 2017 | 71 |
| Dark Vibronic Polaritons and the Spectroscopy of Organic Microcavities | Physical Review Letters | 2017 | 67 |
| Mechanism of Photocatalytic Water Splitting with Graphitic Carbon Nitride: Photochemistry of the Heptazine-Water Complex | Journal of Physical Chemistry A | 2017 | 63 |
| Absorption and photoluminescence in organic cavity QED | Physical Review A | 2017 | 63 |
| Engineered Interfaces in Hybrid Ceramic–Polymer Electrolytes for Use in All-Solid-State Li Batteries | ACS Energy Letters | 2017 | 62 |
| Giant Gating Tunability of Optical Refractive Index in Transition Metal Dichalcogenide Monolayers | Nano Letters | 2017 | 59 |
| Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials | Physical Review B | 2017 | 58 |
| Sequential Doping Reveals the Importance of Amorphous Chain Rigidity in Charge Transport of Semi-Crystalline Polymers | Journal of Physical Chemistry Letters | 2017 | 56 |
