| # | Title | Journal | Year | Citations |
|---|
| 1 | QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials | Journal of Physics Condensed Matter | 2009 | 18,183 |
| 2 | Canonical sampling through velocity rescaling | Journal of Chemical Physics | 2007 | 11,867 |
| 3 | Nanocrystals of Cesium Lead Halide Perovskites (CsPbX3, X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut | Nano Letters | 2015 | 6,814 |
| 4 | Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces | Physical Review Letters | 2007 | 2,677 |
| 5 | Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method | Physical Review Letters | 2008 | 2,201 |
| 6 | Properties and potential optoelectronic applications of lead halide perovskite nanocrystals | Science | 2017 | 1,755 |
| 7 | Genesis, challenges and opportunities for colloidal lead halide perovskite nanocrystals | Nature Materials | 2018 | 1,632 |
| 8 | Status and perspectives of CO2 conversion into fuels and chemicals by catalytic, photocatalytic and electrocatalytic processes | Energy and Environmental Science | 2013 | 1,475 |
| 9 | Interfering with pH regulation in tumours as a therapeutic strategy | Nature Reviews Drug Discovery | 2011 | 1,340 |
| 10 | Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science | Reports on Progress in Physics | 2008 | 1,334 |
| 11 | Low-threshold amplified spontaneous emission and lasing from colloidal nanocrystals of caesium lead halide perovskites | Nature Communications | 2015 | 1,278 |
| 12 | Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals | Theoretical Chemistry Accounts | 2005 | 1,225 |
| 13 | In Vitro Cytotoxicity of Oxide Nanoparticles: Comparison to Asbestos, Silica, and the Effect of Particle Solubility† | Environmental Science & Technology | 2006 | 1,207 |
| 14 | Prospects of Nanoscience with Nanocrystals | ACS Nano | 2015 | 1,005 |
| 15 | The past, present and potential for microfluidic reactor technology in chemical synthesis | Nature Chemistry | 2013 | 978 |
| 16 | Metadynamics | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2011 | 971 |
| 17 | Identification of Polymers as Major Components of Atmospheric Organic Aerosols | Science | 2004 | 947 |
| 18 | Detection of X-ray photons by solution-processed lead halide perovskites | Nature Photonics | 2015 | 916 |
| 19 | Lead Halide Perovskite Nanocrystals in the Research Spotlight: Stability and Defect Tolerance | ACS Energy Letters | 2017 | 888 |
| 20 | Exposure of Engineered Nanoparticles to Human Lung Epithelial Cells: Influence of Chemical Composition and Catalytic Activity on Oxidative Stress | Environmental Science & Technology | 2007 | 785 |
| 21 | A Stable Single‐Site Palladium Catalyst for Hydrogenations | Angewandte Chemie - International Edition | 2015 | 779 |
| 22 | Indium Oxide as a Superior Catalyst for Methanol Synthesis by CO2 Hydrogenation | Angewandte Chemie - International Edition | 2016 | 769 |
| 23 | The degree and kind of agglomeration affect carbon nanotube cytotoxicity | Toxicology Letters | 2007 | 732 |
| 24 | Oxide Nanoparticle Uptake in Human Lung Fibroblasts: Effects of Particle Size, Agglomeration, and Diffusion at Low Concentrations | Environmental Science & Technology | 2005 | 725 |
| 25 | Bright triplet excitons in caesium lead halide perovskites | Nature | 2018 | 716 |
| 26 | State of the Art and Prospects for Halide Perovskite Nanocrystals | ACS Nano | 2021 | 705 |
| 27 | Single-Atom Catalysts across the Periodic Table | Chemical Reviews | 2020 | 690 |
| 28 | Self-assembling peptide and protein amyloids: from structure to tailored function in nanotechnology | Chemical Society Reviews | 2017 | 670 |
| 29 | Surface Organometallic and Coordination Chemistry toward Single-Site Heterogeneous Catalysts: Strategies, Methods, Structures, and Activities | Chemical Reviews | 2016 | 650 |
| 30 | Design of hierarchical zeolite catalysts by desilication | Catalysis Science and Technology | 2011 | 576 |
| 31 | Asymmetric Catalysis at Chiral Metal Surfaces | Chemical Reviews | 2007 | 552 |
| 32 | Diverse RNA-Binding Proteins Interact with Functionally Related Sets of RNAs, Suggesting an Extensive Regulatory System | PLoS Biology | 2008 | 540 |
| 33 | Single-Cell Metabolomics: Analytical and Biological Perspectives | Science | 2013 | 540 |
| 34 | Status and prospects in higher alcohols synthesis from syngas | Chemical Society Reviews | 2017 | 513 |
| 35 | Efficient Reconstruction of Complex Free Energy Landscapes by Multiple Walkers Metadynamics† | Journal of Physical Chemistry B | 2006 | 511 |
| 36 | NOx Storage−Reduction Catalysis: From Mechanism and Materials Properties to Storage−Reduction Performance | Chemical Reviews | 2009 | 499 |
| 37 | Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery | Chemical Reviews | 2019 | 499 |
| 38 | Mild Electrophilic Trifluoromethylation of Carbon- and Sulfur-Centered Nucleophiles by a Hypervalent Iodine(III)–CF3 Reagent | Angewandte Chemie - International Edition | 2007 | 491 |
| 39 | From A to B in free energy space | Journal of Chemical Physics | 2007 | 476 |
| 40 | Structural Aspects of Fullerene ChemistryA Journey through Fullerene Chirality | Chemical Reviews | 2006 | 472 |
| 41 | A heterogeneous single-atom palladium catalyst surpassing homogeneous systems for Suzuki coupling | Nature Nanotechnology | 2018 | 471 |
| 42 | Nanoparticles in Biological Systems | Angewandte Chemie - International Edition | 2011 | 457 |
| 43 | The GABA system in anxiety and depression and its therapeutic potential | Neuropharmacology | 2012 | 453 |
| 44 | Quantitative mass imaging of single biological macromolecules | Science | 2018 | 453 |
| 45 | α-Synuclein aggregation nucleates through liquid–liquid phase separation | Nature Chemistry | 2020 | 440 |
| 46 | Monodisperse Antimony Nanocrystals for High-Rate Li-ion and Na-ion Battery Anodes: Nano versus Bulk | Nano Letters | 2014 | 439 |
| 47 | Detection of gamma photons using solution-grown single crystals of hybrid lead halide perovskites | Nature Photonics | 2016 | 437 |
| 48 | CO2‐to‐Methanol Hydrogenation on Zirconia‐Supported Copper Nanoparticles: Reaction Intermediates and the Role of the Metal–Support Interface | Angewandte Chemie - International Edition | 2017 | 435 |
| 49 | Removal of Oxide Nanoparticles in a Model Wastewater Treatment Plant: Influence of Agglomeration and Surfactants on Clearing Efficiency | Environmental Science & Technology | 2008 | 431 |
| 50 | In situ fabrication of 1D CdS nanorod/2D Ti3C2 MXene nanosheet Schottky heterojunction toward enhanced photocatalytic hydrogen evolution | Applied Catalysis B: Environmental | 2020 | 429 |
