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Top Articles

#TitleJournalYearCitations
1MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactionsChemical Science2016858
2Using nature’s blueprint to expand catalysis with Earth-abundant metalsScience2020306
3A porous, electrically conductive hexa-zirconium(iv) metal–organic frameworkChemical Science2018158
4Standard Practices of Reticular ChemistryACS Central Science2020142
5Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculationsJournal of Chemical Physics2017120
6Beyond the Active Site: Tuning the Activity and Selectivity of a Metal–Organic Framework-Supported Ni Catalyst for Ethylene DimerizationJournal of the American Chemical Society201894
7Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanolNature Communications202086
8Synthetic Access to Atomically Dispersed Metals in Metal–Organic Frameworks via a Combined Atomic-Layer-Deposition-in-MOF and Metal-Exchange ApproachChemistry of Materials201685
9Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid-Functionalized Metal–Organic FrameworksACS Catalysis201977
10Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate)2] by Gas AdsorptionJournal of the American Chemical Society201977
11Bridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic NanowiresJournal of the American Chemical Society201774
12Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenesChemical Science201969
13α–β–γ transformations in Mg2SiO4 in Earth's transition zoneEarth and Planetary Science Letters200862
14Dual Role of Water in Heterogeneous Catalytic Hydrolysis of Sarin by Zirconium-Based Metal–Organic FrameworksACS Applied Materials & Interfaces201862
15On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond TheoryJournal of Physical Chemistry A200859
16Mechanisms for Hydrogen-Atom Abstraction by Mononuclear Copper(III) Cores: Hydrogen-Atom Transfer or Concerted Proton-Coupled Electron Transfer?Journal of the American Chemical Society201955
17Structure and Reactivity of X-ray Amorphous Uranyl Peroxide, U2O7Inorganic Chemistry201650
18Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation CatalysisJournal of Physical Chemistry C201644
19The DQ and DQΦ electronic structure diabatization methods: Validation for general applicationsJournal of Chemical Physics201642
20Structural Characterization of Pristine and Defective [Zr12(μ3-O)8(μ3-OH)8(μ2-OH)6]18+ Double-Node Metal–Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of SarinChemistry of Materials201842
21Bioinspired mechanically interlocking holey graphene@SiO2 anode202242
22Analytic Gradients for Complete Active Space Pair-Density Functional TheoryJournal of Chemical Theory and Computation201840
23Insights into the Structure–Activity Relationships in Metal–Organic Framework-Supported Nickel Catalysts for Ethylene HydrogenationACS Catalysis202040
24Engineering Electrical Conductivity in Stable Zirconium-Based PCN-222 MOFs with Permanent MesoporosityChemistry of Materials202034
25Metal–Organic Frameworks with Metal–Catecholates for O2/N2 SeparationJournal of Physical Chemistry C201933
26Computational Screening of Roles of Defects and Metal Substitution on Reactivity of Different Single- vs Double-Node Metal–Organic Frameworks for Sarin DecompositionJournal of Physical Chemistry C201931
27Uranyl Peroxide Cage Cluster Solubility in Water and the Role of the Electrical Double LayerInorganic Chemistry201727
28Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60Journal of Physical Chemistry C202027
29A quasiclassical trajectory study of the N2(X1Σ) + O(3P) → NO(X2Π) + N(4S) reactionJournal of Chemical Physics201623
30Superradiance and Directional Exciton Migration in Metal–Organic FrameworksJournal of the American Chemical Society202222
31Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)2], AnIII/IV = U, Np, and PuInorganic Chemistry202021
32Sulfur Vacancy Clustering and Its Impact on Electronic Properties in Pyrite FeS2Chemistry of Materials202021
33Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas SeparationJournal of Physical Chemistry C201720
34Active Space Dependence in Multiconfiguration Pair-Density Functional TheoryJournal of Chemical Theory and Computation201820
35Predicted Efficient Visible-Light Driven Water Splitting and Carbon Dioxide Reduction Using Photoredox-Active UiO-NDI Metal Organic FrameworkJournal of Physical Chemistry C201920
36Bioinspired Nickel Complexes Supported by an Iron MetalloligandInorganic Chemistry202020
37Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4−Journal of Chemical Physics201818
38Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theoryChemical Science202218
39Modeling the Mechanism of CO2/Cyclohexene Oxide Copolymerization Catalyzed by Chiral Zinc β-Diiminates: Factors Affecting Reactivity and IsotacticityACS Catalysis202017
40Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical ScreeningJournal of Physical Chemistry C201816
41Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2OInorganic Chemistry201615
42Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating OrbitalsJournal of Physical Chemistry A201911
43Quantum Chemical Characterization of Factors Affecting the Neutral and Radical-Cation Newman–Kwart ReactionsJournal of Organic Chemistry201911
44A Multireference Ab Initio Study of the Diradical Isomers of PyrazineJournal of Physical Chemistry A20199
45Low-pressure clino- to high-pressure clinoenstatite phase transition: A phonon-related mechanismAmerican Mineralogist20098
46Density Functional Modeling of Ligand Effects on Electronic Structure and C–H Bond Activation Activity of Copper(III) Hydroxide CompoundsInorganic Chemistry20188
47Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State OrderingsMolecules20217
48Supramolecular Recognition within a Nanosized “Buckytrap” That Exhibits Substantial PhotoconductivityJournal of the American Chemical Society20233
49Impact of dihydrogen bonding on lattice energies and sublimation enthalpies of crystalline [H2GaNH2]3, [H2BNH2]3 and [H2GeCH2]3RSC Advances20190
50The role of cations in uranyl nanocluster association: a molecular dynamics studyPhysical Chemistry Chemical Physics20200