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#TitleJournalYearCitations
1Advanced capabilities for materials modelling with Quantum ESPRESSOJournal of Physics Condensed Matter20174,303
2Strategies in the design of nanoparticles for therapeutic applicationsNature Reviews Drug Discovery20103,124
3A metal-free bifunctional electrocatalyst for oxygen reduction and oxygen evolution reactionsNature Nanotechnology20152,782
4BCN Graphene as Efficient Metal‐Free Electrocatalyst for the Oxygen Reduction ReactionAngewandte Chemie - International Edition20121,119
5Carbon-based electrocatalysts for advanced energy conversion and storageScience Advances2015567
6Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and MgTheoretical Chemistry Accounts2011536
7Mathematical representation of thermodynamic propertiesThermochimica Acta1992533
8In Situ Exfoliated, Edge‐Rich, Oxygen‐Functionalized Graphene from Carbon Fibers for Oxygen ElectrocatalysisAdvanced Materials2017532
9Rigidifying Fluorescent Linkers by Metal–Organic Framework Formation for Fluorescence Blue Shift and Quantum Yield EnhancementJournal of the American Chemical Society2014531
10Enthalpies of Sublimation of Organic and Organometallic Compounds. 1910–2001Journal of Physical and Chemical Reference Data2002505
11Design Principles for Heteroatom‐Doped Carbon Nanomaterials as Highly Efficient Catalysts for Fuel Cells and Metal–Air BatteriesAdvanced Materials2015490
12Enthalpies of Vaporization of Organic and Organometallic Compounds, 1880–2002Journal of Physical and Chemical Reference Data2003485
13Fluorous Metal–Organic Frameworks with Superior Adsorption and Hydrophobic Properties toward Oil Spill Cleanup and Hydrocarbon StorageJournal of the American Chemical Society2011411
14Harmonic Vibrational Frequencies:  Scaling Factors for HF, B3LYP, and MP2 Methods in Combination with Correlation Consistent Basis SetsJournal of Physical Chemistry A2004405
15Creating coordinatively unsaturated metal sites in metal-organic-frameworks as efficient electrocatalysts for the oxygen evolution reaction: Insights into the active centersNano Energy2017386
162from first principles">Intrinsic electrical transport properties of monolayer silicene and MoS2from first principlesPhysical Review B2013380
17Catalytic Mechanisms of Sulfur-Doped Graphene as Efficient Oxygen Reduction Reaction Catalysts for Fuel CellsJournal of Physical Chemistry C2014373
18Electrochemically synthesized polymers in molecular imprinting for chemical sensingAnalytical and Bioanalytical Chemistry2012372
19High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overviewJournal of Chemical Physics2008367
20Layered Double Hydroxide Stability. 1. Relative Stabilities of Layered Double Hydroxides and Their Simple CounterpartsChemistry of Materials1999358
21Photosensitized electron transfer processes of nanocarbons applicable to solar cellsChemical Society Reviews2012357
22Chemical functionalization and characterization of graphene-based materialsChemical Society Reviews2017356
23W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 dataChemical Physics Letters2011353
24Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal–organic frameworksNature Communications2014332
25Copper–Nitrene Complexes in Catalytic CH AminationAngewandte Chemie - International Edition2008325
26A Zn4O-containing doubly interpenetrated porous metal–organic framework for photocatalytic decomposition of methyl orangeChemical Communications2011319
27Fluorous Metal−Organic Frameworks for High-Density Gas AdsorptionJournal of the American Chemical Society2007318
28Isotopic fractionation between Fe(III) and Fe(II) in aqueous solutionsEarth and Planetary Science Letters2002305
29A consistent method for quantitative XPS peak analysis of thin oxide films on clean polycrystalline iron surfacesApplied Surface Science1997284
30Improving the efficiency of water splitting in dye-sensitized solar cells by using a biomimetic electron transfer mediatorProceedings of the National Academy of Sciences of the United States of America2012280
31Effect of Microstructure of Nitrogen-Doped Graphene on Oxygen Reduction Activity in Fuel CellsLangmuir2012279
32Metal Effect on the Supramolecular Structure, Photophysics, and Acid−Base Character of Trinuclear Pyrazolato Coinage Metal Complexes†Inorganic Chemistry2005274
33Variational Transition State Theory with Multidimensional TunnelingReviews in Computational Chemistry2007273
34The interpretation of XPS spectra: Insights into materials propertiesSurface Science Reports2013272
35The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methodsJournal of Chemical Physics2006269
36Mathematical derivation of the Jouyban-Acree model to represent solute solubility data in mixed solvents at various temperaturesJournal of Molecular Liquids2018269
37Prediction of Solubility of Drugs and Other Compounds in Organic SolventsJournal of Pharmaceutical Sciences2010266
38Applications of Support Vector Machines in ChemistryReviews in Computational Chemistry2007261
39A search model for topological insulators with high-throughput robustness descriptorsNature Materials2012244
40The AFLOW standard for high-throughput materials science calculationsComputational Materials Science2015244
41Multireference Character for 3d Transition-Metal-Containing MoleculesJournal of Chemical Theory and Computation2012237
42Improvement of Quality in Publication of Experimental Thermophysical Property Data: Challenges, Assessment Tools, Global Implementation, and Online SupportJournal of Chemical & Engineering Data2013236
43Thermodynamic properties of non-electrolyte solutionsThermochimica Acta1991234
44Harnessing the interplay of Fe–Ni atom pairs embedded in nitrogen-doped carbon for bifunctional oxygen electrocatalysisNano Energy2020231
45High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye modelPhysical Review B2014230
46Explicitly correlated Wn theory: W1-F12 and W2-F12Journal of Chemical Physics2012229
47Electrodeposition of Copper Thin Film on RutheniumJournal of the Electrochemical Society2003223
48Comment 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 Data2012218
49Metal–Organic Frameworks for Enzyme Immobilization: Beyond Host Matrix MaterialsACS Central Science2020212
50Solubility of Carvedilol in Ethanol + Propylene Glycol Mixtures at Various TemperaturesIndustrial & Engineering Chemistry Research2013209