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2018-02-13
|
Correction to "Tuning Zr6 Metal-Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts"
published
| article-journal
doi:10.1021/acscatal.7b04241
|
|
2018-02-22
|
C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level
published
| article-journal
doi:10.1021/acscatal.8b00012
|
|
2016-12-28
|
Correction to Understanding the Mechanism of Polymerization of ε-Caprolactone Catalyzed by Aluminum Salen Complexes
published
| article-journal
doi:10.1021/acs.inorgchem.6b03059
|
|
2017-05-10
|
Correction to "Computationally Guided Discovery of Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization"
published
| article-journal
doi:10.1021/acs.jpcc.7b03864
|
|
2017-06-02
|
Atomistic Approach toward Selective Photocatalytic Oxidation of a Mustard-Gas Simulant: A Case Study with Heavy-Chalcogen-Containing PCN-57 Analogues
published
| article-journal
doi:10.1021/acsami.7b07055
|
|
2015
|
Optimization and prediction of the electron–nuclear dipolar and scalar interaction in 1H and 13C liquid state dynamic nuclear polarization
published
| article-journal
doi:10.1039/c5sc02499d
|
|
2017
|
Multireference Electronic Structures of Fe–Pyridine(diimine) Complexes over Multiple Oxidation States
published
| article-journal
doi:10.1021/acs.jpca.7b06032
|
|
2017-10-13
|
Correction to Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand
published
| article-journal
doi:10.1021/acs.inorgchem.7b02374
|
|
2017-12-07
|
Correction to "Metal–Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes"
published
| article-journal
doi:10.1021/jacs.7b02871
|
|
2018-02-05
|
Synthesis and Characterization of Electron-Deficient Asymmetrically Substituted Diarylindenotetracenes
published
| article-journal
doi:10.1021/acs.joc.7b02756
|
|
2018-02-27
|
Sterically Induced Ligand Framework Distortion Effects on Catalytic Cyclic Ester Polymerizations
published
| article-journal
doi:10.1021/acs.inorgchem.8b00250
|
|
2016-12-22
|
Why So Slow? Mechanistic Insights from Studies of a Poor Catalyst for Polymerization of ε-Caprolactone
published
| article-journal
doi:10.1021/acs.inorgchem.6b02849
|
|
2018-05-18
|
Dual Role of Water in Heterogeneous Catalytic Hydrolysis of Sarin by Zirconium-Based Metal–Organic Frameworks
published
| article-journal
doi:10.1021/acsami.8b03544
|
|
2018-01-30
|
The Role of Alkoxide Initiator, Spin State, and Oxidation State in Ring-Opening Polymerization of ε-Caprolactone Catalyzed by Iron Bis(imino)pyridine Complexes
published
| article-journal
doi:10.1021/acs.inorgchem.7b02964
|
|
2017-11-08
|
Mechanism of the Polymerization of rac-Lactide by Fast Zinc Alkoxide Catalysts
published
| article-journal
doi:10.1021/acs.inorgchem.7b02544
|
|
2017-02-20
|
Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium
published
| article-journal
doi:10.1021/acs.jpca.6b10933
|
|
2018-06-14
|
Structural 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 Sarin
published
| article-journal
doi:10.1021/acs.chemmater.8b01913
|
|
2017-07-25
|
Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C–H Bond Activation
published
| article-journal
doi:10.1021/acs.inorgchem.7b01334
|
|
2017
|
Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians
published
| article-journal
doi:10.1021/acs.jctc.7b00618
|
|
2018-02-23
|
Accurate Ionization Energies for Mononuclear Copper Complexes Remain a Challenge for Density Functional Theory
published
| article-journal
doi:10.1002/cphc.201701334
|
|
2018-07-25
|
Combining Wave Function Methods with Density Functional Theory for Excited States
published
| article-journal
doi:10.1021/acs.chemrev.8b00193
|
|
2017-01-23
|
Atomic Layer Deposition in a Metal–Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid
published
| article-journal
doi:10.1021/acs.chemmater.6b03880
|
|
2018-01-18
|
Presence versus Proximity: The Role of Pendant Amines in the Catalytic Hydrolysis of a Nerve Agent Simulant
published
| article-journal
doi:10.1002/ange.201712645
|
|
2018-02-20
|
Structure and Dynamics of Zr6O8 Metal–Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction
published
| article-journal
doi:10.1021/jacs.7b13330
|
|
2018-08-02
|
Density Functional Modeling of Ligand Effects on Electronic Structure and C–H Bond Activation Activity of Copper(III) Hydroxide Compounds
published
| article-journal
doi:10.1021/acs.inorgchem.8b01530
|
|
2017-05-24
|
Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization
published
| article-journal
doi:10.1021/acsami.7b03858
|
|
2017-01-13
|
Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives
published
| article-journal
doi:10.1021/acs.cgd.6b01497
|
|
2018-01-18
|
Presence versus Proximity: The Role of Pendant Amines in the Catalytic Hydrolysis of a Nerve Agent Simulant
published
| article-journal
doi:10.1002/anie.201712645
|
|
2016-12-07
|
Efficient Hydrosilylation of Acetophenone with a New Anthraquinonic Amide-Based Iron Precatalyst
published
| article-journal
doi:10.1021/acs.organomet.6b00765
|
|
2018
|
A porous, electrically conductive hexa-zirconium(iv) metal–organic framework
published
| article-journal
| CC-BY-NC
doi:10.1039/c8sc00961a
|
|
2017-08-03
|
Selective Decarbonylation of Fatty Acid Esters to Linear α-Olefins
published
| article-journal
doi:10.1021/acs.organomet.7b00411
|
|
2017
|
The role of ligand redox non-innocence in ring-opening polymerization reactions catalysed by bis(imino)pyridine iron alkoxide complexes
published
| article-journal
doi:10.1039/c7dt03067c
|
|
2017-10-06
|
Mechanistic Insights into the Alternating Copolymerization of Epoxides and Cyclic Anhydrides Using a (Salph)AlCl and Iminium Salt Catalytic System
published
| article-journal
doi:10.1021/jacs.7b09079
|
|
2017-01-04
|
Mechanistic Study of Cp*CoIII/RhIII-Catalyzed Directed C–H Functionalization with Diazo Compounds
published
| article-journal
doi:10.1021/acs.joc.6b02962
|
|
2018-12-31
|
Computational Prediction and Experimental Verification of ε-Caprolactone Ring-Opening Polymerization Activity by an Aluminum Complex of an Indolide/Schiff-Base Ligand
published
| article-journal
| ACS-CHOICE
doi:10.1021/acscatal.8b04540
|
|
2019-02-12
|
Computational Thermochemistry of Mono- and Dinuclear Tin Alkyls Used in Vapor Deposition Processes
published
| article-journal
doi:10.1021/acs.jpca.8b12072
|
|
2018-11-02
|
Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal–Organic Framework
published
| article-journal
doi:10.1021/acs.jpcc.8b09178
|
|
2019
|
Computational screening of metal–organic frameworks for biogas purification
published
| article-journal
doi:10.1039/c9me00095j
|
|
2019-02-04
|
Quantum Chemical Characterization of Factors Affecting the Neutral and Radical-Cation Newman–Kwart Reactions
published
| article-journal
doi:10.1021/acs.joc.8b03132
|
|
2019-10-16
|
Mechanisms for Hydrogen-Atom Abstraction by Mononuclear Copper(III) Cores: Hydrogen-Atom Transfer or Concerted Proton-Coupled Electron Transfer?
published
| article-journal
doi:10.1021/jacs.9b08109
|
|
2020-09-28
|
Mechanistic Insight into the Stereoselective Cationic Polymerization of Vinyl Ethers
published
| article-journal
doi:10.1021/jacs.0c08254
|
|
2020-11-22
|
Supplementary Data for "Influence of First And Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C-H Bond Activation in Methane"
published
| dataset
| CC-BY
doi:10.5281/zenodo.4256606
|
|
2020-11-22
|
Supplementary Data for "Influence of First And Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C-H Bond Activation in Methane"
published
| dataset
| CC-BY
doi:10.5281/zenodo.4256607
|
|
2022-01-07
|
Factors Affecting the Mechanism of 1,3-Butadiene Polymerization at Open Metal Sites in Co-MFU-4l
published
| article-journal
doi:10.1021/acs.organomet.1c00645
|
|
2021
|
Software for the frontiers of quantum chemistry : An overview of developments in the Q-Chem 5 package
published
| article-journal
doi:10.18154/rwth-2021-08781
|
|
2017
|
Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems
published
| article-journal
doi:10.1039/c6sc05036k
|
|
2017
|
Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory
published
| article-journal
doi:10.1039/c7cp04567k
|
|
2017-07-17
|
Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal–Organic Framework
published
| article-journal
doi:10.1021/jacs.7b02936
|
|
2017-07-24
|
Bridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires
published
| article-journal
doi:10.1021/jacs.7b04997
|
|
2018-10-09
|
From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal–Organic Frameworks
published
| article-journal
doi:10.1021/acs.inorgchem.8b01748
|
|
2019-03-14
|
A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics
published
| article-journal
doi:10.1063/1.5061746
|
|
2018-06-05
|
Evidence for a Sigmatropic and an Ionic Pathway in the Winstein Rearrangement
published
| article-journal
doi:10.1021/acs.joc.8b00961
|
|
2020-02-18
|
Mechanism of Initiation Stereocontrol in Polymerization of rac-Lactide by Aluminum Complexes Supported by Indolide–Imine Ligands
published
| article-journal
doi:10.1021/acs.macromol.0c00092
|
|
2020-02-24
|
Copper-catalysed benzylic C–H coupling with alcohols via radical relay enabled by redox buffering
published
| article-journal
doi:10.1038/s41929-020-0425-1
|
|
2019-11-11
|
Carboxylate Structural Effects on the Properties and Proton-Coupled Electron Transfer Reactivity of [CuO2CR]2+ Cores
published
| article-journal
doi:10.1021/acs.inorgchem.9b02293
|
|
2016-11-30
|
Metal–Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature
published
| article-journal
doi:10.1021/acscentsci.6b00290
|
|
2020-11-18
|
Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol
published
| article-journal
| CC-BY
doi:10.1038/s41467-020-19438-w
|
|
2021-02-02
|
Tuning the Conductivity of Hexa-Zirconium(IV) Metal–Organic Frameworks by Encapsulating Heterofullerenes
published
| article-journal
doi:10.1021/acs.chemmater.0c03855
|
|
2021-11-26
|
The Molecular Path Approaching the Active Site in Catalytic Metal–Organic Frameworks
published
| article-journal
doi:10.1021/jacs.1c11213
|
|
2019-09-17
|
Impact of dihydrogen bonding on lattice energies and sublimation enthalpies of crystalline [H2GaNH2]3, [H2BNH2]3 and [H2GeCH2]3
published
| article-journal
| CC-BY
doi:10.1039/c9ra07144j
|
|
2022-02-22
|
Development of a Highly Responsive Organofluorine Temperature Sensor for 19F Magnetic Resonance Applications
published
| article-journal
doi:10.1021/acs.analchem.1c04248
|
|
2019-01-17
|
Facile Conversion of syn
-[FeIV
(O)(TMC)]2+
into the anti
Isomer via Meunier's Oxo-Hydroxo Tautomerism Mechanism
published
| article-journal
| CC-BY-NC
doi:10.1002/anie.201811454
|
|
2022-01-14
|
Superradiance and Directional Exciton Migration in Metal–Organic Frameworks
published
| article-journal
doi:10.1021/jacs.1c11979
|
|
2022-02-28
|
Multireference Methods are Realistic and Useful Tools for Modeling Catalysis
published
| article-journal
| CC-BY
doi:10.1002/ijch.202100136
|
|
2020-01-06
|
Readily Degradable Aromatic Polyesters from Salicylic Acid
published
| article-journal
doi:10.1021/acsmacrolett.9b00890
|
|
2021-08-28
|
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
published
| article-journal
doi:10.1063/5.0055522
|
|
2016-12-21
|
The Two Faces of Tetramethylcyclam in Iron Chemistry: Distinct Fe–O–M Complexes Derived from [FeIV(Oanti/syn)(TMC)]2+ Isomers
published
| article-journal
doi:10.1021/acs.inorgchem.6b02417
|
|
2017-08-09
|
Hydrogenative Carbon Dioxide Reduction Catalyzed by Mononuclear Ruthenium Polypyridyl Complexes: Discerning between Electronic and Steric Effects
published
| article-journal
doi:10.1021/acscatal.7b00603
|
|
2018-08-24
|
Beyond the Active Site: Tuning the Activity and Selectivity of a Metal–Organic Framework-Supported Ni Catalyst for Ethylene Dimerization
published
| article-journal
doi:10.1021/jacs.8b06006
|
|
2018-04-13
|
Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation
published
| article-journal
doi:10.1021/acscatal.8b00803
|
|
2019
|
Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal–Organic Frameworks for the Oxidation of Methane to Methanol and Ethane to Ethanol
published
| article-journal
doi:10.1021/acscatal.8b04813
|
|
2017-12-21
|
Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis
published
| article-journal
doi:10.1021/acscentsci.7b00500
|
|
2019-10-31
|
Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal–Organic Framework
published
| article-journal
doi:10.1021/jacs.9b08686
|
|
2020-05-05
|
Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)2], AnIII/IV = U, Np, and Pu
published
| article-journal
doi:10.1021/acs.inorgchem.0c00105
|
|
2020-07-30
|
Insights into the Structure–Activity Relationships in Metal–Organic Framework-Supported Nickel Catalysts for Ethylene Hydrogenation
published
| article-journal
doi:10.1021/acscatal.0c01844
|
|
2020-11-17
|
Isomerization and Selective Hydrogenation of Propyne: Screening of Metal–Organic Frameworks Modified by Atomic Layer Deposition
published
| article-journal
doi:10.1021/jacs.0c08641
|
|
2020-12-28
|
Influence of First and Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C–H Bond Activation in Methane
published
| article-journal
doi:10.1021/acscatal.0c03906
|
|
2021-04-26
|
Localized Active Space Pair-Density Functional Theory
published
| article-journal
doi:10.1021/acs.jctc.1c00067
|
|
2021-12-08
|
Mechanism and Design Principles for Controlling Stereoselectivity in the Copolymerization of CO2/Cyclohexene Oxide by Indium(III) Phosphasalen Catalysts
published
| article-journal
doi:10.1021/acscatal.1c04619
|
|
2022-02-08
|
Defining the Macromolecules of Tomorrow through Synergistic Sustainable Polymer Research
published
| article-journal
doi:10.1021/acs.chemrev.1c00173
|
|
2017-08-31
|
Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand
published
| article-journal
doi:10.1021/acs.inorgchem.7b01459
|
|
2022-10-18
|
Localized Active Space-State Interaction: a Multireference Method for Chemical Insight
published
| article-journal
doi:10.1021/acs.jctc.2c00536
|
|
2023-12-12
|
Mechanistic insights into radical formation and functionalization in copper/<i>N</i>-fluorobenzenesulfonimide radical-relay reactions
published
| article-journal
| CC-BY-NC
doi:10.1039/d3sc03597b
|