| # | Title | Journal | Year | Citations |
|---|
| 1 | Enhancing the potential of enantioselective organocatalysis with light | Nature | 2018 | 466 |
| 2 | Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform | Journal of Chemical Information and Modeling | 2015 | 403 |
| 3 | Visible-light excitation of iminium ions enables the enantioselective catalytic β-alkylation of enals | Nature Chemistry | 2017 | 237 |
| 4 | Chemistry glows green with photoredox catalysis | Nature Communications | 2020 | 231 |
| 5 | Gold(I)-Catalyzed Intermolecular Cyclopropanation of Enynes with Alkenes: Trapping of Two Different Gold Carbenes | Angewandte Chemie - International Edition | 2006 | 225 |
| 6 | Diastereodivergent Asymmetric Sulfa-Michael Additions of α-Branched Enones using a Single Chiral Organic Catalyst | Journal of the American Chemical Society | 2011 | 224 |
| 7 | Ternary Ni–Co–P nanoparticles as noble-metal-free catalysts to boost the hydrolytic dehydrogenation of ammonia-borane | Energy and Environmental Science | 2017 | 222 |
| 8 | Mechanism and microkinetics of methanol synthesis via CO2 hydrogenation on indium oxide | Journal of Catalysis | 2018 | 216 |
| 9 | Nanoparticle shapes by using Wulff constructions and first-principles calculations | Beilstein Journal of Nanotechnology | 2015 | 185 |
| 10 | Promoters in the hydrogenation of alkynes in mixtures: insights from density functional theory | Chemical Communications | 2012 | 183 |
| 11 | Structure–Function Relationships in Unsymmetrical Zinc Phthalocyanines for Dye‐Sensitized Solar Cells | Chemistry - A European Journal | 2009 | 167 |
| 12 | Photochemical generation of radicals from alkyl electrophiles using a nucleophilic organic catalyst | Nature Chemistry | 2019 | 153 |
| 13 | Theoretical Description of the Role of Halides, Silver, and Surfactants on the Structure of Gold Nanorods | Nano Letters | 2014 | 146 |
| 14 | Volcano Trend in Electrocatalytic CO2 Reduction Activity over Atomically Dispersed Metal Sites on Nitrogen-Doped Carbon | ACS Catalysis | 2019 | 142 |
| 15 | From the Lindlar Catalyst to Supported Ligand‐Modified Palladium Nanoparticles: Selectivity Patterns and Accessibility Constraints in the Continuous‐Flow Three‐Phase Hydrogenation of Acetylenic Compounds | Chemistry - A European Journal | 2014 | 141 |
| 16 | Au@Ag Nanoparticles: Halides Stabilize {100} Facets | Journal of Physical Chemistry Letters | 2013 | 138 |
| 17 | Dynamic DMF Binding in MOF-5 Enables the Formation of Metastable Cobalt-Substituted MOF-5 Analogues | ACS Central Science | 2015 | 123 |
| 18 | Selective Homogeneous and Heterogeneous Gold Catalysis with Alkynes and Alkenes: Similar Behavior, Different Origin | ChemPhysChem | 2008 | 119 |
| 19 | Enantioselective radical conjugate additions driven by a photoactive intramolecular iminium-ion-based EDA complex | Nature Communications | 2018 | 118 |
| 20 | Borophene hydride: a stiff 2D material with high thermal conductivity and attractive optical and electronic properties | Nanoscale | 2018 | 109 |
| 21 | Gold–Ligand-Catalyzed Selective Hydrogenation of Alkynes into cis-Alkenes via H2 Heterolytic Activation by Frustrated Lewis Pairs | ACS Catalysis | 2017 | 108 |
| 22 | Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage | Journal of Materials Chemistry A | 2018 | 104 |
| 23 | On the Origin of the Cation Templated Self-Assembly of Uranyl-Peroxide Nanoclusters | Journal of the American Chemical Society | 2010 | 102 |
| 24 | Chemo-, Regio-, and Stereoselective Silver-Catalyzed Aziridination of Dienes: Scope, Mechanistic Studies, and Ring-Opening Reactions | Journal of the American Chemical Society | 2014 | 89 |
| 25 | Accessing Frustrated Lewis Pair Chemistry through Robust Gold@N-Doped Carbon for Selective Hydrogenation of Alkynes | ACS Catalysis | 2018 | 88 |
| 26 | N-graphdiyne two-dimensional nanomaterials: Semiconductors with low thermal conductivity and high stretchability | Carbon | 2018 | 82 |
| 27 | Catalysis in a Porous Molecular Capsule: Activation by Regulated Access to Sixty Metal Centers Spanning a Truncated Icosahedron | Journal of the American Chemical Society | 2012 | 81 |
| 28 | Structure and Reactivity of Supported Hybrid Platinum Nanoparticles for the Flow Hydrogenation of Functionalized Nitroaromatics | ACS Catalysis | 2015 | 81 |
| 29 | Direct Amination of Bio‐Alcohols Using Ammonia | ChemCatChem | 2013 | 78 |
| 30 | Volcano-like Behavior of Au-Pd Core-shell Nanoparticles in the Selective Oxidation of Alcohols | Scientific Reports | 2014 | 73 |
| 31 | N-, P-, As-triphenylene-graphdiyne: Strong and stable 2D semiconductors with outstanding capacities as anodes for Li-ion batteries | Carbon | 2019 | 73 |
| 32 | A Mechanistic Rationale for the 9-Amino(9-deoxy)epi Cinchona Alkaloids Catalyzed Asymmetric Reactions via Iminium Ion Activation of Enones | Journal of the American Chemical Society | 2013 | 72 |
| 33 | Copper‐Catalyzed N−F Bond Activation for Uniform Intramolecular C−H Amination Yielding Pyrrolidines and Piperidines | Angewandte Chemie - International Edition | 2019 | 71 |
| 34 | On the Mechanism Behind the Instability of Isoreticular Metal–Organic Frameworks (IRMOFs) in Humid Environments | Chemistry - A European Journal | 2012 | 66 |
| 35 | Solvent‐Dependent Cation Exchange in Metal–Organic Frameworks | Chemistry - A European Journal | 2014 | 66 |
| 36 | Dynamic Ion Pairs in the Adsorption of Isolated Water Molecules on Alkaline-Earth Oxide (001) Surfaces | Physical Review Letters | 2008 | 62 |
| 37 | Functional-Group-Tolerant, Silver-Catalyzed N–N Bond Formation by Nitrene Transfer to Amines | Journal of the American Chemical Society | 2017 | 62 |
| 38 | Bulk and surface oxygen vacancy formation and diffusion in single crystals, ultrathin films, and metal grown oxide structures | Journal of Chemical Physics | 2006 | 61 |
| 39 | Shape control in concave metal nanoparticles by etching | Nanoscale | 2017 | 60 |
| 40 | Concerted Chemoselective Hydrogenation of Acrolein on Secondary Phosphine Oxide Decorated Gold Nanoparticles | ACS Catalysis | 2017 | 59 |
| 41 | Synthesis of 9-amino(9-deoxy)epi cinchona alkaloids, general chiral organocatalysts for the stereoselective functionalization of carbonyl compounds | Nature Protocols | 2013 | 57 |
| 42 | Early stages in the degradation of metal–organic frameworks in liquid water from first-principles molecular dynamics | Physical Chemistry Chemical Physics | 2012 | 52 |
| 43 | Costless Derivation of Dispersion Coefficients for Metal Surfaces | Journal of Chemical Theory and Computation | 2014 | 49 |
| 44 | Catalytic asymmetric C–C cross-couplings enabled by photoexcitation | Nature Chemistry | 2021 | 47 |
| 45 | Fine‐Tunable Tris(triazolyl)methane Ligands for Copper(I)‐ Catalyzed Azide–Alkyne Cycloaddition Reactions | Advanced Synthesis and Catalysis | 2014 | 46 |
| 46 | Electronic, optical and thermal properties of highly stretchable 2D carbon Ene-yne graphyne | Carbon | 2017 | 46 |
| 47 | Template Effects in Vinyl Acetate Synthesis on PdAu Surface Alloys: A Density Functional Theory Study | Journal of the American Chemical Society | 2008 | 44 |
| 48 | Theoretical realization of Mo2P; a novel stable 2D material with superionic conductivity and attractive optical properties | Applied Materials Today | 2017 | 43 |
| 49 | One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods | Journal of Physical Chemistry Letters | 2018 | 43 |
| 50 | Iodine Catalysis for C(sp3)–H Fluorination with a Nucleophilic Fluorine Source | Angewandte Chemie - International Edition | 2020 | 40 |
