# | Title | Journal | Year | Citations |
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1 | Advanced capabilities for materials modelling with Quantum ESPRESSO | Journal of Physics Condensed Matter | 2017 | 4,303 |
2 | Strategies in the design of nanoparticles for therapeutic applications | Nature Reviews Drug Discovery | 2010 | 3,124 |
3 | A metal-free bifunctional electrocatalyst for oxygen reduction and oxygen evolution reactions | Nature Nanotechnology | 2015 | 2,782 |
4 | BCN Graphene as Efficient Metal‐Free Electrocatalyst for the Oxygen Reduction Reaction | Angewandte Chemie - International Edition | 2012 | 1,119 |
5 | Carbon-based electrocatalysts for advanced energy conversion and storage | Science Advances | 2015 | 567 |
6 | Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg | Theoretical Chemistry Accounts | 2011 | 536 |
7 | Mathematical representation of thermodynamic properties | Thermochimica Acta | 1992 | 533 |
8 | In Situ Exfoliated, Edge‐Rich, Oxygen‐Functionalized Graphene from Carbon Fibers for Oxygen Electrocatalysis | Advanced Materials | 2017 | 532 |
9 | Rigidifying Fluorescent Linkers by Metal–Organic Framework Formation for Fluorescence Blue Shift and Quantum Yield Enhancement | Journal of the American Chemical Society | 2014 | 531 |
10 | Enthalpies of Sublimation of Organic and Organometallic Compounds. 1910–2001 | Journal of Physical and Chemical Reference Data | 2002 | 505 |
11 | Design Principles for Heteroatom‐Doped Carbon Nanomaterials as Highly Efficient Catalysts for Fuel Cells and Metal–Air Batteries | Advanced Materials | 2015 | 490 |
12 | Enthalpies of Vaporization of Organic and Organometallic Compounds, 1880–2002 | Journal of Physical and Chemical Reference Data | 2003 | 485 |
13 | Fluorous Metal–Organic Frameworks with Superior Adsorption and Hydrophobic Properties toward Oil Spill Cleanup and Hydrocarbon Storage | Journal of the American Chemical Society | 2011 | 411 |
14 | Harmonic Vibrational Frequencies: Scaling Factors for HF, B3LYP, and MP2 Methods in Combination with Correlation Consistent Basis Sets | Journal of Physical Chemistry A | 2004 | 405 |
15 | Creating coordinatively unsaturated metal sites in metal-organic-frameworks as efficient electrocatalysts for the oxygen evolution reaction: Insights into the active centers | Nano Energy | 2017 | 386 |
16 | 2from first principles">Intrinsic electrical transport properties of monolayer silicene and MoS2from first principles | Physical Review B | 2013 | 380 |
17 | Catalytic Mechanisms of Sulfur-Doped Graphene as Efficient Oxygen Reduction Reaction Catalysts for Fuel Cells | Journal of Physical Chemistry C | 2014 | 373 |
18 | Electrochemically synthesized polymers in molecular imprinting for chemical sensing | Analytical and Bioanalytical Chemistry | 2012 | 372 |
19 | High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview | Journal of Chemical Physics | 2008 | 367 |
20 | Layered Double Hydroxide Stability. 1. Relative Stabilities of Layered Double Hydroxides and Their Simple Counterparts | Chemistry of Materials | 1999 | 358 |
21 | Photosensitized electron transfer processes of nanocarbons applicable to solar cells | Chemical Society Reviews | 2012 | 357 |
22 | Chemical functionalization and characterization of graphene-based materials | Chemical Society Reviews | 2017 | 356 |
23 | W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data | Chemical Physics Letters | 2011 | 353 |
24 | Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal–organic frameworks | Nature Communications | 2014 | 332 |
25 | Copper–Nitrene Complexes in Catalytic CH Amination | Angewandte Chemie - International Edition | 2008 | 325 |
26 | A Zn4O-containing doubly interpenetrated porous metal–organic framework for photocatalytic decomposition of methyl orange | Chemical Communications | 2011 | 319 |
27 | Fluorous Metal−Organic Frameworks for High-Density Gas Adsorption | Journal of the American Chemical Society | 2007 | 318 |
28 | Isotopic fractionation between Fe(III) and Fe(II) in aqueous solutions | Earth and Planetary Science Letters | 2002 | 305 |
29 | A consistent method for quantitative XPS peak analysis of thin oxide films on clean polycrystalline iron surfaces | Applied Surface Science | 1997 | 284 |
30 | Improving the efficiency of water splitting in dye-sensitized solar cells by using a biomimetic electron transfer mediator | Proceedings of the National Academy of Sciences of the United States of America | 2012 | 280 |
31 | Effect of Microstructure of Nitrogen-Doped Graphene on Oxygen Reduction Activity in Fuel Cells | Langmuir | 2012 | 279 |
32 | Metal Effect on the Supramolecular Structure, Photophysics, and Acid−Base Character of Trinuclear Pyrazolato Coinage Metal Complexes† | Inorganic Chemistry | 2005 | 274 |
33 | Variational Transition State Theory with Multidimensional Tunneling | Reviews in Computational Chemistry | 2007 | 273 |
34 | The interpretation of XPS spectra: Insights into materials properties | Surface Science Reports | 2013 | 272 |
35 | The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods | Journal of Chemical Physics | 2006 | 269 |
36 | Mathematical derivation of the Jouyban-Acree model to represent solute solubility data in mixed solvents at various temperatures | Journal of Molecular Liquids | 2018 | 269 |
37 | Prediction of Solubility of Drugs and Other Compounds in Organic Solvents | Journal of Pharmaceutical Sciences | 2010 | 266 |
38 | Applications of Support Vector Machines in Chemistry | Reviews in Computational Chemistry | 2007 | 261 |
39 | A search model for topological insulators with high-throughput robustness descriptors | Nature Materials | 2012 | 244 |
40 | The AFLOW standard for high-throughput materials science calculations | Computational Materials Science | 2015 | 244 |
41 | Multireference Character for 3d Transition-Metal-Containing Molecules | Journal of Chemical Theory and Computation | 2012 | 237 |
42 | Improvement of Quality in Publication of Experimental Thermophysical Property Data: Challenges, Assessment Tools, Global Implementation, and Online Support | Journal of Chemical & Engineering Data | 2013 | 236 |
43 | Thermodynamic properties of non-electrolyte solutions | Thermochimica Acta | 1991 | 234 |
44 | Harnessing the interplay of Fe–Ni atom pairs embedded in nitrogen-doped carbon for bifunctional oxygen electrocatalysis | Nano Energy | 2020 | 231 |
45 | High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model | Physical Review B | 2014 | 230 |
46 | Explicitly correlated Wn theory: W1-F12 and W2-F12 | Journal of Chemical Physics | 2012 | 229 |
47 | Electrodeposition of Copper Thin Film on Ruthenium | Journal of the Electrochemical Society | 2003 | 223 |
48 | Comment on “Measurement and Correlation of Solubilities of (Z)-2-(2-Aminothiazol-4-yl)-2-methoxyiminoacetic Acid in Different Pure Solvents and Binary Mixtures of Water + (Ethanol, Methanol, or Glycol)” | Journal of Chemical & Engineering Data | 2012 | 218 |
49 | Metal–Organic Frameworks for Enzyme Immobilization: Beyond Host Matrix Materials | ACS Central Science | 2020 | 212 |
50 | Solubility of Carvedilol in Ethanol + Propylene Glycol Mixtures at Various Temperatures | Industrial & Engineering Chemistry Research | 2013 | 209 |