# | Title | Journal | Year | Citations |
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1 | Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability | Journal of Chemical Theory and Computation | 2017 | 961 |
2 | A metal–organic framework material that functions as an enantioselective catalyst for olefin epoxidation | Chemical Communications | 2006 | 920 |
3 | 2′-O methylation of the viral mRNA cap evades host restriction by IFIT family members | Nature | 2010 | 736 |
4 | Electrochemical Impedance Spectroscopy of Metal Oxide Electrodes for Energy Applications | ACS Applied Energy Materials | 2020 | 540 |
5 | PSI4 1.4: Open-source software for high-throughput quantum chemistry | Journal of Chemical Physics | 2020 | 440 |
6 | Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids | Journal of Chemical Theory and Computation | 2009 | 435 |
7 | Standard electrode potentials involving radicals in aqueous solution: inorganic radicals (IUPAC Technical Report) | Pure and Applied Chemistry | 2015 | 351 |
8 | Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory | Journal of Physical Chemistry Letters | 2016 | 305 |
9 | Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions | Accounts of Chemical Research | 2010 | 221 |
10 | 2D/1D graphitic carbon nitride/titanate nanotubes heterostructure for efficient photocatalysis of sulfamethazine under solar light: Catalytic “hot spots” at the rutile–anatase–titanate interfaces | Applied Catalysis B: Environmental | 2020 | 211 |
11 | Mode of action uncovered for the specific reduction of methane emissions from ruminants by the small molecule 3-nitrooxypropanol | Proceedings of the National Academy of Sciences of the United States of America | 2016 | 190 |
12 | Electron propagator theory: an approach to prediction and interpretation in quantum chemistry | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2013 | 164 |
13 | Three-Dimensional Hierarchically Porous All-Carbon Foams for Supercapacitor | ACS Applied Materials & Interfaces | 2014 | 159 |
14 | Quantitation of Femtomolar Protein Levels via Direct Readout with the Electrochemical Proximity Assay | Journal of the American Chemical Society | 2012 | 154 |
15 | Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods | Journal of Chemical Theory and Computation | 2016 | 154 |
16 | Amide Bond Activation of Biological Molecules | Molecules | 2018 | 138 |
17 | Antimicrobial efficacy and light stability of N-halamine siloxanes bound to cotton | Cellulose | 2008 | 131 |
18 | Antimicrobial coating of an N-halamine biocidal monomer on cotton fibers via admicellar polymerization | Colloids and Surfaces A: Physicochemical and Engineering Aspects | 2008 | 131 |
19 | The biosynthetic pathway of coenzyme F430 in methanogenic and methanotrophic archaea | Science | 2016 | 120 |
20 | Poisson-Distributed Electron-Transfer Dynamics from Single Quantum Dots to C60 Molecules | ACS Nano | 2011 | 119 |
21 | Polymeric Antimicrobial N-Halamine Epoxides | ACS Applied Materials & Interfaces | 2011 | 115 |
22 | A novel N-halamine acrylamide monomer and its copolymers for antimicrobial coatings | Reactive and Functional Polymers | 2011 | 113 |
23 | A Reusable Electrochemical Proximity Assay for Highly Selective, Real-Time Protein Quantitation in Biological Matrices | Journal of the American Chemical Society | 2014 | 112 |
24 | Fiber-Optic Microsensor Array Based on Fluorescent Bulk Optode Microspheres for the Trace Analysis of Silver Ions | Analytical Chemistry | 2005 | 111 |
25 | Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development | Journal of Chemical Theory and Computation | 2018 | 106 |
26 | Rechargeable biocidal cellulose: Synthesis and application of 3-(2,3-dihydroxypropyl)-5,5-dimethylimidazolidine-2,4-dione | Carbohydrate Polymers | 2009 | 103 |
27 | Recent developments in symmetry‐adapted perturbation theory | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2020 | 102 |
28 | Synthesis and antimicrobial applications of 5,5′-ethylenebis[5-methyl-3-(3-triethoxysilylpropyl)hydantoin] | Biomaterials | 2006 | 99 |
29 | Use of Bifunctional Phosphonates for the Preparation of Heterobimetallic 5f−3d Systems | Inorganic Chemistry | 2008 | 98 |
30 | N-Halamine-coated cotton for antimicrobial and detoxification applications | Carbohydrate Polymers | 2009 | 97 |
31 | N-Halamine-Modified Antimicrobial Polypropylene Nonwoven Fabrics for Use against Airborne Bacteria | ACS Applied Materials & Interfaces | 2015 | 97 |
32 | Claisen Rearrangements: Insight into Solvent Effects and “on Water” Reactivity from QM/MM Simulations | Journal of the American Chemical Society | 2010 | 91 |
33 | Display of Solid-State Materials Using Bipolar Electrochemistry | Langmuir | 2010 | 91 |
34 | Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions | Physical Chemistry Chemical Physics | 2007 | 89 |
35 | Experimental determination of temperature-dependent thermal conductivity of solid eicosane-based silver nanostructure-enhanced phase change materials for thermal energy storage | International Journal of Heat and Mass Transfer | 2017 | 84 |
36 | Mechanistic Study of LiNH2BH3 Formation from (LiH)4 + NH3BH3 and Subsequent Dehydrogenation | Inorganic Chemistry | 2009 | 78 |
37 | Chronic AT2 receptor activation increases renal ACE2 activity, attenuates AT1 receptor function and blood pressure in obese Zucker rats | Kidney International | 2013 | 78 |
38 | Antimicrobial polyester | Journal of Applied Polymer Science | 2008 | 77 |
39 | N-Halamine Copolymers for Use in Antimicrobial Paints | ACS Applied Materials & Interfaces | 2011 | 77 |
40 | Direct hydrogel encapsulation of pluripotent stem cells enables ontomimetic differentiation and growth of engineered human heart tissues | Biomaterials | 2016 | 76 |
41 | Formation of a Nickel−Methyl Species in Methyl-Coenzyme M Reductase, an Enzyme Catalyzing Methane Formation | Journal of the American Chemical Society | 2007 | 74 |
42 | Response Characteristics of a Reversible Electrochemical Sensor for the Polyion Protamine | Analytical Chemistry | 2005 | 72 |
43 | Novel N-halamine silanes | Colloids and Surfaces A: Physicochemical and Engineering Aspects | 2009 | 71 |
44 | Actinide Materials Adopt Curvature: Nanotubules and Nanospheres | Angewandte Chemie - International Edition | 2005 | 69 |
45 | Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit | Journal of Chemical Theory and Computation | 2016 | 69 |
46 | The Stabilities of N−Cl Bonds in Biocidal Materials | Journal of Chemical Theory and Computation | 2006 | 68 |
47 | Coordination Chemistry with f-Element Complexes for an Improved Understanding of Factors That Contribute to Extraction Selectivity | Inorganic Chemistry | 2013 | 68 |
48 | Regenerable Fe–Mn–ZnO/SiO2sorbents for room temperature removal of H2S from fuel reformates: performance, active sites, Operando studies | Physical Chemistry Chemical Physics | 2011 | 67 |
49 | A simple and rapid approach for measurement of dissociation constants of DNA aptamers against proteins and small molecules via automated microchip electrophoresis | Analyst, The | 2011 | 67 |
50 | Density Functional Study of Neutral and Charged Silver Clusters Agn with n = 2–22. Evolution of Properties and Structure | Journal of Physical Chemistry A | 2017 | 67 |