Standout Papers
- The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals (2007)
- Density Functionals with Broad Applicability in Chemistry (2008)
- A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions (2006)
- Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions (2006)
- Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions (2005)
- Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions (2004)
- Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries (2010)
- Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States (2006)
- Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions (2008)
- Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions (2005)
- Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory (2005)
- Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods (2005)
- Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers (2006)
- Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory (2003)
- Applications and validations of the Minnesota density functionals (2010)
- Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics (2004)
- Density Functionals for Noncovalent Interaction Energies of Biological Importance (2006)
- The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights (2009)
- Lithiophilic-lithiophobic gradient interfacial layer for a highly stable lithium metal anode (2018)
- Ru-doped 3D flower-like bimetallic phosphide with a climbing effect on overall water splitting (2020)
- Boosting Oxygen Electrocatalytic Activity of Fe–N–C Catalysts by Phosphorus Incorporation (2023)
- Ultrahigh Stable Methanol Oxidation Enabled by a High Hydroxyl Concentration on Pt Clusters/MXene Interfaces (2022)
- Reversely trapping atoms from a perovskite surface for high-performance and durable fuel cell cathodes (2022)
- Ligand Modulation of Active Sites to Promote Electrocatalytic Oxygen Evolution (2022)
- A hydrated deep eutectic electrolyte with finely-tuned solvation chemistry for high-performance zinc-ion batteries (2023)
- Large‐Scale Integration of a Zinc Metasilicate Interface Layer Guiding Well‐Regulated Zn Deposition (2022)
- Hierarchically Porous Carbons with Highly Curved Surfaces for Hosting Single Metal FeN4 Sites as Outstanding Oxygen Reduction Catalysts (2023)
Immediate Impact
9 by Nobel laureates 27 from Science/Nature 217 standout
Citing Papers
Ambient-pressure superconductivity onset above 40 K in (La,Pr)3Ni2O7 films
2025 StandoutNature
Signatures of superconductivity near 80 K in a nickelate under high pressure
2023 StandoutNature
Works of Yan Zhao being referenced
Critical role of hydrogen for superconductivity in nickelates
2023 Nature
Stability of superconducting Nd0.8Sr0.2NiO2 thin films
2022
Author Peers
| Author | Last Decade | Papers | Cites | |||||
|---|---|---|---|---|---|---|---|---|
| Yan Zhao | 14685 | 21480 | 8548 | 25634 | 16302 | 558 | 72.3k | |
| Larry A. Curtiss | 17377 | 21640 | 6643 | 21468 | 21566 | 494 | 71.7k | |
| Evert Jan Baerends | 7157 | 19998 | 3667 | 16646 | 22892 | 366 | 56.9k | |
| Vincenzo Barone | 10965 | 24006 | 4683 | 28694 | 28007 | 894 | 85.5k | |
| Christopher J. Cramer | 4711 | 15773 | 5342 | 23633 | 10865 | 537 | 56.9k | |
| Martin Head‐Gordon | 10725 | 21276 | 5380 | 14762 | 42670 | 673 | 76.1k | |
| Reinhart Ahlrichs | 9957 | 29723 | 4982 | 31166 | 27583 | 323 | 89.6k | |
| Frank Neese | 7851 | 29637 | 10352 | 20090 | 18942 | 660 | 82.8k | |
| Carlo Adamo | 8283 | 18544 | 3678 | 12974 | 12926 | 454 | 43.7k | |
| Michael J. Frisch | 9122 | 20654 | 3124 | 28075 | 30723 | 275 | 80.3k | |
| Florian Weigend | 6122 | 16119 | 2968 | 17559 | 13830 | 198 | 49.0k |
All Works
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