Citation Impact
Citing Papers
Formylglycine-generating enzyme binds substrate directly at a mononuclear Cu(I) center to initiate O 2 activation
2019 StandoutNobel
Localized cell stimulation by nitric oxide using a photoactive porous coordination polymer platform
2013 StandoutNobel
Tuning the Transcriptional Response to Hypoxia by Inhibiting Hypoxia-inducible Factor (HIF) Prolyl and Asparaginyl Hydroxylases
2016 StandoutNobel
Control of Magnetic Properties through External Stimuli
2007
QM/MM Methods for Biomolecular Systems
2009 Standout
Inhibition of 2-oxoglutarate dependent oxygenases
2011
Direct nitration and azidation of aliphatic carbons by an iron-dependent halogenase
2014
Expanding the Enzyme Universe: Accessing Non‐Natural Reactions by Mechanism‐Guided Directed Evolution
2015 StandoutNobel
Hypoxia and the extracellular matrix: drivers of tumour metastasis
2014 StandoutNobel
The role of reticular chemistry in the design of CO2 reduction catalysts
2018 StandoutNobel
Regulation of Ferroptotic Cancer Cell Death by GPX4
2014 Standout
A Square‐Planar Tetracoordinate Oxygen‐Containing Ti4O17 Cluster Stabilized by Two 1,1′‐Ferrocenedicarboxylato Ligands
2014 StandoutNobel
Pyrazolate‐Based Cobalt(II)‐Containing Metal–Organic Frameworks in Heterogeneous Catalytic Oxidation Reactions: Elucidating the Role of Entatic States for Biomimetic Oxidation Processes
2011
Guest Modulation of Spin‐Crossover Transition Temperature in a Porous Iron(II) Metal–Organic Framework: Experimental and Periodic DFT Studies
2014 StandoutNobel
Catechol‐Based Biomimetic Functional Materials
2012
Enzymatic functionalization of carbon–hydrogen bonds
2010 StandoutNobel
Structural diversity among copper(i) ethylene adducts of 3,6-bis(2-pyridyl)-1,2,4,5-tetrazine
2012 StandoutNobel
Dynamic Combinatorial Chemistry Employing Boronic Acids/Boronate Esters Leads to Potent Oxygenase Inhibitors
2012 StandoutNobel
Towards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(ii) complexes
2013
Native structure of photosystem II at 1.95 Å resolution viewed by femtosecond X-ray pulses
2014 StandoutNature
Oxidation of alkane and alkene moieties with biologically inspired nonheme iron catalysts and hydrogen peroxide: from free radicals to stereoselective transformations
2017
The biology and chemistry of high-valent iron–oxo and iron–nitrido complexes
2012
Quantitative exploration of the molecular origin of the activation of GTPase
2013 StandoutNobel
From spin-crossover to single molecule magnetism: tuning magnetic properties of Co(ii ) bis-ferrocenylterpy cations via supramolecular interactions with organocyanide radical anions
2020
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
2008
3d Transition Metals for C–H Activation
2018 Standout
Synthesis and Hydrogenation Activity of Iron Dialkyl Complexes with Chiral Bidentate Phosphines
2014
Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework
2019
Electro- and Solar-Driven Fuel Synthesis with First Row Transition Metal Complexes
2019
The ORCA quantum chemistry program package
2020 Standout
Evaluation of Cobalt Complexes Bearing Tridentate Pincer Ligands for Catalytic C–H Borylation
2015
Scalable and Highly Diastereo- and Enantioselective Catalytic Diels–Alder Reaction of α,β-Unsaturated Methyl Esters
2018 StandoutNobel
Nanostructured Copper‐Based Electrocatalysts for CO2 Reduction
2018
Copper Active Sites in Biology
2014 Standout
The ORCA program system
2011 Standout
Progress in Electronic Structure Calculations on Spin‐Crossover Complexes
2013
Non-Heme Fe(IV)–Oxo Intermediates
2007 Standout
Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles
2018 Standout
Measurement of the ground-state distributions in bistable mechanically interlocked molecules using slow scan rate cyclic voltammetry
2011 StandoutNobel
State of the Art and Prospects in Metal–Organic Framework (MOF)-Based and MOF-Derived Nanocatalysis
2019 Standout
Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte
2019 Standout
To rebound or dissociate? This is the mechanistic question in C–H hydroxylation by heme and nonheme metal–oxo complexes
2015
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
2017
Reticular Electronic Tuning of Porphyrin Active Sites in Covalent Organic Frameworks for Electrocatalytic Carbon Dioxide Reduction
2017 StandoutNobel
Plasmon-Enhanced Photocatalytic CO2 Conversion within Metal–Organic Frameworks under Visible Light
2016 StandoutNobel
Selective reduction of CO2 by conductive MOF nanosheets as an efficient co-catalyst under visible light illumination
2018
Challenges for Density Functional Theory
2011 Standout
Homologation of the Fischer Indolization: A Quinoline Synthesis via Homo‐Diaza‐Cope Rearrangement
2020 StandoutNobel
London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study
2019
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
2020 StandoutNobel
Theoretical Prediction of Spin-Crossover Temperatures in Ligand-Driven Light-Induced Spin Change Systems
2012
Particulate Photocatalysts for Light-Driven Water Splitting: Mechanisms, Challenges, and Design Strategies
2019 Standout
Molecular Catalysis of the Electrochemical and Photochemical Reduction of CO2 with Earth-Abundant Metal Complexes. Selective Production of CO vs HCOOH by Switching of the Metal Center
2015
Pyrolytic Depolymerization of Polyolefins Catalysed by Zirconium‐based UiO‐66 Metal–Organic Frameworks
2024 StandoutNobel
High‐Level Spectroscopy, Quantum Chemistry, and Catalysis: Not just a Passing Fad
2017
Catalytic Reduction of CO2 by Renewable Organohydrides
2015
Nickel‐Nitrogen‐Modified Graphene: An Efficient Electrocatalyst for the Reduction of Carbon Dioxide to Carbon Monoxide
2016
The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters
2010
Electrons, Photons, Protons and Earth-Abundant Metal Complexes for Molecular Catalysis of CO2 Reduction
2016
Precise Modulation of CO2 Sorption in Ti8Ce2–Oxo Clusters: Elucidating Lewis Acidity of the Ce Metal Sites and Structural Flexibility
2024 StandoutNobel
Mixed Monolayers of Spiropyrans Maximize Tunneling Conductance Switching by Photoisomerization at the Molecule–Electrode Interface in EGaIn Junctions
2016 StandoutNobel
Facile Solvent-Free Synthesis of Thin Iron Porphyrin COFs on Carbon Cloth Electrodes for CO2 Reduction
2019
Carbon capture and conversion using metal–organic frameworks and MOF-based materials
2019 StandoutNobel
Three-Dimensional Phthalocyanine Metal-Catecholates for High Electrochemical Carbon Dioxide Reduction
2019 StandoutNobel
Molecular Cobalt Complexes with Pendant Amines for Selective Electrocatalytic Reduction of Carbon Dioxide to Formic Acid
2017
A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study
2017
Homogeneously Catalyzed Electroreduction of Carbon Dioxide—Methods, Mechanisms, and Catalysts
2018
Polydopamine and Its Derivative Materials: Synthesis and Promising Applications in Energy, Environmental, and Biomedical Fields
2014 Standout
Reduction of a Redox-Active Ligand Drives Switching in a Cu(I) Pseudorotaxane by a Bimolecular Mechanism
2009
Strategies for the Direct Catalytic Valorization of Methane Using Heterogeneous Catalysis: Challenges and Opportunities
2016
Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+(M = Fe, Co)
2012
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy
2013
Selective Catalytic Synthesis Using the Combination of Carbon Dioxide and Hydrogen: Catalytic Chess at the Interface of Energy and Chemistry
2016
Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-ray Absorption Spectra
2010
Fe-Porphyrin-Based Metal–Organic Framework Films as High-Surface Concentration, Heterogeneous Catalysts for Electrochemical Reduction of CO2
2015
First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets
2014
Probing the C–O Bond-Formation Step in Metalloporphyrin-Catalyzed C–H Oxygenation Reactions
2017
Structures of Metal–Organic Frameworks with Rod Secondary Building Units
2016 StandoutNobel
Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory
2019
Direct Evaluation of the Reactivity of Nonheme Iron(V)–Oxo Intermediates toward Arenes
2018
A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry
2016
Co(III) Imidos Exhibiting Spin Crossover and C–H Bond Activation
2012
The Homogeneous Reduction of CO2 by [Ni(cyclam)]+: Increased Catalytic Rates with the Addition of a CO Scavenger
2015
Bioinspired Metal–Organic Framework Catalysts for Selective Methane Oxidation to Methanol
2018 StandoutNobel
Chiral Phosphoric Acid Catalyzed Conversion of Epoxides into Thiiranes: Mechanism, Stereochemical Model, and New Catalyst Design
2021 StandoutNobel
Strong and Confined Acids Control Five Stereogenic Centers in Catalytic Asymmetric Diels–Alder Reactions of Cyclohexadienones with Cyclopentadiene
2020 StandoutNobel
Molecular polypyridine-based metal complexes as catalysts for the reduction of CO2
2017
Cocatalysts for Selective Photoreduction of CO2into Solar Fuels
2019 Standout
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals
2011
The Chemistry and Applications of Metal-Organic Frameworks
2013 StandoutScienceNobel
Activation of olefins via asymmetric Brønsted acid catalysis
2018 StandoutScienceNobel
Transition Metal-Catalyzed C–H Amination: Scope, Mechanism, and Applications
2017 Standout
Biomimetic Reactivity of Oxygen-Derived Manganese and Iron Porphyrinoid Complexes
2017
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
Alternate Heme Ligation Steers Activity and Selectivity in Engineered Cytochrome P450-Catalyzed Carbene-Transfer Reactions
2018 StandoutNobel
Metal–Organic Frameworks for Electrocatalytic Reduction of Carbon Dioxide
2015 StandoutNobel
Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)4]2– Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations
2017
Catalytic C−H Bond Amination from High-Spin Iron Imido Complexes
2011
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
2008 Standout
Photoswitchable Intramolecular Through-Space Magnetic Interaction
2011 StandoutNobel
Intermolecular C–H bond activation of benzene and pyridines by a vanadium(iii) alkylidene including a stepwise conversion of benzene to a vanadium-benzyne complex
2010
Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T/T)]
2020
Targeting of High-Valent Iron-TAML Activators at Hydrocarbons and Beyond
2017
Enzyme-Controlled Nitrogen-Atom Transfer Enables Regiodivergent C–H Amination
2014 StandoutNobel
Quantum Chemical Studies of Mechanisms for Metalloenzymes
2014
pH Effects on the Selectivity of the Electrocatalytic CO2 Reduction on Graphene-Embedded Fe–N–C Motifs: Bridging Concepts between Molecular Homogeneous and Solid-State Heterogeneous Catalysis
2018
Consistent descriptions of metal–ligand bonds and spin-crossover in inorganic chemistry
2012
Works of Shengfa Ye being referenced
Electronic Structure Analysis of the Oxygen‐Activation Mechanism by FeII‐ and α‐Ketoglutarate (αKG)‐Dependent Dioxygenases
2012
Theoretical bioinorganic chemistry: the electronic structure makes a difference
2007
Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C–H bond activation by non-heme iron(iv)–oxo cores
2013
Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C–H bond oxidation by high-valent iron-oxo and -nitrido complexes
2014
Bio-inspired mechanistic insights into CO2 reduction
2015
Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(ii) complexes
2009
Quantum chemical studies of C–H activation reactions by high-valent nonheme iron centers
2009
Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)–Oxo Complexes
2010
The Electronic Structure of Iron Corroles: A Combined Experimental and Quantum Chemical Study
2008
Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene–Oxoiron(IV) Complex
2016
Oxygen activation in extradiol catecholate dioxygenases – a density functional study
2012
Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(iv ) complexes
2015
Structural and Spectroscopic Characterization of Rhenium Complexes Containing Neutral, Monoanionic, and Dianionic Ligands of 2,2′-Bipyridines and 2,2′:6,2″-Terpyridines: An Experimental and Density Functional Theory (DFT)-Computational Study
2016
Mixed‐Ligand Copper Complexes with 8‐Methylthioquinoline and Triphenylphosphane or the o‐Semiquinone/Catecholate Redox System
2005
Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory
2010
Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO2 Reduction
2017
Calibration of Modern Density Functional Theory Methods for the Prediction of 57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals
2008
Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)–Oxo Complexes
2010
Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers
2019
The Mechanism of Homogeneous CO2 Reduction by Ni(cyclam): Product Selectivity, Concerted Proton–Electron Transfer and C–O Bond Cleavage
2014
Electronic Structure and Spin Multiplicity of Iron Tetraphenylporphyrins in Their Reduced States as Determined by a Combination of Resonance Raman Spectroscopy and Quantum Chemistry
2018
Spectroscopic and Computational Evaluation of the Structure of the High-Spin Fe(IV)-Oxo Intermediates in Taurine: α-Ketoglutarate Dioxygenase from Escherichia coli and Its His99Ala Ligand Variant
2007
First crystal structure determination and high-frequency EPR study of an organoarsanecopper radical complex
2003
Correlated wavefunction methods in bioinorganic chemistry
2011
Family of V(III)-Tristhiolato Complexes Relevant to Functional Models of Vanadium Nitrogenase: Synthesis and Electronic Structure Investigations by Means of High-Frequency and -Field Electron Paramagnetic Resonance Coupled to Quantum Chemical Computations.
2009
Cryoreduction of the NO-Adduct of Taurine:α-Ketoglutarate Dioxygenase (TauD) Yields an Elusive {FeNO}8 Species
2010
Nonclassical Single-State Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways
2017
Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C–H bond activation transition state
2011
Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO2 Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory Study
2015