Citation Impact
Citing Papers
AB INITIO QUANTUM CHEMICAL AND MIXED QUANTUM MECHANICS/MOLECULAR MECHANICS (QM/MM) METHODS FOR STUDYING ENZYMATIC CATALYSIS
2005
Anti-Markovnikov alkene oxidation by metal-oxo–mediated enzyme catalysis
2017 StandoutScienceNobel
Metalloprotein entatic control of ligand-metal bonds quantified by ultrafast x-ray spectroscopy
2017 Science
Formylglycine-generating enzyme binds substrate directly at a mononuclear Cu(I) center to initiate O 2 activation
2019 StandoutNobel
X-ray absorption spectroscopic investigation of the electronic structure differences in solution and crystalline oxyhemoglobin
2013
Solar-to-hydrogen efficiency of more than 9% in photocatalytic water splitting
2023 StandoutNature
The technological and economic prospects for CO2 utilization and removal
2019 StandoutNature
QM/MM modeling of compound I active species in cytochrome P450, cytochrome C peroxidase, and ascorbate peroxidase
2006
Enantioselective Intramolecular CH Amination Catalyzed by Engineered Cytochrome P450 Enzymes In Vitro and In Vivo
2013 StandoutNobel
QM/MM Methods for Biomolecular Systems
2009 Standout
C H bond activation in heme proteins: the role of thiolate ligation in cytochrome P450
2009
Biocatalysts for the formation of three- to six-membered carbo- and heterocycles
2015
Benchmarking Heterogeneous Electrocatalysts for the Oxygen Evolution Reaction
2013 Standout
Structure and function of haemoglobins
2017
Evolution of O2 in a Seven‐Coordinate RuIV Dimer Complex with a [HOHOH]− Bridge: A Computational Study
2010
OO Bond Formation in the S4 State of the Oxygen‐Evolving Complex in Photosystem II
2006
Density functional theory for transition metals and transition metal chemistry
2009
Genetically programmed chiral organoborane synthesis
2017 StandoutNatureNobel
Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer
2018
Computational studies of the O2-evolving complex of photosystem II and biomimetic oxomanganese complexes
2007
Photosynthetic energy conversion: natural and artificial
2008 Standout
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
Enzymatic functionalization of carbon–hydrogen bonds
2010 StandoutNobel
Water oxidation mechanism in photosystem II, including oxidations, proton release pathways, O―O bond formation and O2 release
2012
Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II
2007
X-ray spectroscopy of the Mn4Ca cluster in the water-oxidation complex of Photosystem II
2005
Different types of biological proton transfer reactions studied by quantum chemical methods
2006
Towards complete cofactor arrangement in the 3.0 Å resolution structure of photosystem II
2005 StandoutNature
Computational insights into the O2-evolving complex of photosystem II
2008
Crystal structure of oxygen-evolving photosystem II at a resolution of 1.9 Å
2011 StandoutNature
Improved Cyclopropanation Activity of Histidine‐Ligated Cytochrome P450 Enables the Enantioselective Formal Synthesis of Levomilnacipran
2014 StandoutNobel
Native structure of photosystem II at 1.95 Å resolution viewed by femtosecond X-ray pulses
2014 StandoutNature
Stereochemical Communication within a Chiral Ion Pair Catalyst
2015 StandoutNobel
QM/MM studies of the electronic structure of the compound I intermediate in cytochrome c peroxidase and ascorbate peroxidase
2005
Separating water isotopologues using diffusion-regulatory porous materials
2022 StandoutNatureNobel
New tools provide a second look at HDV ribozyme structure, dynamics and cleavage
2014 StandoutNobel
Quantum Mechanics/Molecular Mechanics Study of the Catalytic Cycle of Water Splitting in Photosystem II
2008
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Quantitative exploration of the molecular origin of the activation of GTPase
2013 StandoutNobel
Substrate water interactions within the Photosystem II oxygen evolving complex
2004
Distinct Mechanisms of Bridging-Oxo Exchange in Di-μ-O Dimanganese Complexes with and without Water-Binding Sites: Implications for Water Binding in the O2-Evolving Complex of Photosystem II
2007
Water-Splitting Chemistry of Photosystem II
2006
Rate-Limiting O–O Bond Formation Pathways for Water Oxidation on Hematite Photoanode
2018
Highly Active and Robust Cp* Iridium Complexes for Catalytic Water Oxidation
2009
Recent Advances in Electrocatalysts for Oxygen Reduction Reaction
2016 Standout
Improving Protein Expression, Stability, and Function with ProteinMPNN
2024 StandoutNobel
Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters
2015
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
2007 Standout
Oxygen Evolution Catalysis by a Dimanganese Complex and Its Relation to Photosynthetic Water Oxidation
2008
Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO2
2014
Focusing the view on nature's water-splitting catalyst
2007
The ORCA quantum chemistry program package
2020 Standout
Atomically Precise Colloidal Metal Nanoclusters and Nanoparticles: Fundamentals and Opportunities
2016 Standout
Determination of μ-Oxo Exchange Rates in Di-μ-Oxo Dimanganese Complexes by Electrospray Ionization Mass Spectrometry
2006
The ONIOM Method and Its Applications
2015
Copper Active Sites in Biology
2014 Standout
The Mechanism of Water Oxidation: From Electrolysis via Homogeneous to Biological Catalysis
2010 Standout
Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte
2019 Standout
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
2012 Standout
Powering the planet: Chemical challenges in solar energy utilization
2006 Standout
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
Comparing Photosynthetic and Photovoltaic Efficiencies and Recognizing the Potential for Improvement
2011 StandoutScience
Understanding Solvent Effects in Vibrational Circular Dichroism Spectra: [1,1′-Binaphthalene]-2,2′-diol in Dichloromethane, Acetonitrile, and Dimethyl Sulfoxide Solvents
2012
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
2020 StandoutNobel
Pyrolytic Depolymerization of Polyolefins Catalysed by Zirconium‐based UiO‐66 Metal–Organic Frameworks
2024 StandoutNobel
Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl4]2–/1– molecules
2019
Metal Oxide Catalysts for the Evolution of O2 from H2O
2008
C—H Bond Activation in Transition Metal Species from a Computational Perspective
2010
Carboxylate-Assisted Transition-Metal-Catalyzed C−H Bond Functionalizations: Mechanism and Scope
2011 Standout
Electrostatic origin of the mechanochemical rotary mechanism and the catalytic dwell of F1-ATPase
2011 StandoutNobel
Water oxidation chemistry of photosystem II
2002
The structure of the Mn4Ca2+cluster of photosystem II and its protein environment as revealed by X-ray crystallography
2007
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
2007
Manganese Clusters with Relevance to Photosystem II
2004
Catalytic Dehydrogenative Cross-Coupling: Forming Carbon−Carbon Bonds by Oxidizing Two Carbon−Hydrogen Bonds
2011 Standout
Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods
2008
A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study
2017
Efficient CO2 Removal for Ultra‐Pure CO Production by Two Hybrid Ultramicroporous Materials
2018 StandoutNobel
Novel non-noble metal electrocatalysts synthesized by heat-treatment of iron terpyridine complexes for the oxygen reduction reaction
2013
Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
2015 StandoutNobel
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)
2017 Standout
Oxygen Activation and Radical Transformations in Heme Proteins and Metalloporphyrins
2017
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Pathways of Water Oxidation Catalyzed by Ruthenium “Blue Dimers” Characterized by 18O-Isotopic Labeling
2009
Insights into the Geometric and Electronic Structure of Transition Metal Centers from Valence-to-Core X-ray Emission Spectroscopy
2015
On the structure of the manganese complex of photosystem II: extended-range EXAFS data and specific atomic-resolution models for four S-states
2007
Electrostatic Basis for Enzyme Catalysis
2006 StandoutNobel
A Proficient Enzyme: Insights on the Mechanism of Orotidine Monophosphate Decarboxylase from Computer Simulations
2004
Insights into Current Limitations of Density Functional Theory
2008 StandoutScience
Recent advances on ultrafast X-ray spectroscopy in the chemical sciences
2014
Water oxidation chemistry of photosystem II
2007
Theoretical Evaluation of Structural Models of the S2 State in the Oxygen Evolving Complex of Photosystem II: Protonation States and Magnetic Interactions
2011
The ONIOM method: its foundation and applications to metalloenzymes and photobiology
2011
Systematic optimization of long-range corrected hybrid density functionals
2008 Standout
The Halogen Bond
2016 Standout
Orbital-dependent density functionals: Theory and applications
2008
Theoretical Studies of O−O Bond Formation in Photosystem II
2008
Recent Advances in Ultrathin Two-Dimensional Nanomaterials
2017 Standout
Reaction Coordinate of Isopenicillin N Synthase: Oxidase versus Oxygenase Activity
2010
General Base Catalysis for Cleavage by the Active-Site Cytosine of the Hepatitis Delta Virus Ribozyme: QM/MM Calculations Establish Chemical Feasibility
2008
Double-lock ratchet mechanism revealing the role of αSER-344 in F o F 1 ATP synthase
2011
Proton-Coupled Electron Transfer
2007
Halogen Bonding—A Novel Interaction for Rational Drug Design?
2009
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
Molecular Catalysis of Electrochemical Reactions. Mechanistic Aspects
2008
Structural changes in the Mn4Ca cluster and the mechanism of photosynthetic water splitting
2008
Solar Synthesis: Prospects in Visible Light Photocatalysis
2014 StandoutScience
Design of Heme Enzymes with a Tunable Substrate Binding Pocket Adjacent to an Open Metal Coordination Site
2023 StandoutNobel
The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry
2006
X-ray crystallography identifies two chloride binding sites in the oxygen evolving centre of Photosystem II
2008
Proton-Coupled Electron Transfer
2012 Standout
Quantum Chemical Studies of Mechanisms for Metalloenzymes
2014
QM/MM Models of the O2-Evolving Complex of Photosystem II
2006
In Situ Formation of an Oxygen-Evolving Catalyst in Neutral Water Containing Phosphate and Co 2+
2008 StandoutScience
Electronic Configuration and Ligand Nature of Five-Coordinate Iron Porphyrin Carbene Complexes: An Experimental Study
2017
Works of Marcus Lundberg being referenced
Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states
2014
The mechanism for dioxygen formation in PSII studied by quantum chemical methods
2005
Agreement between experiment and hybrid DFT calculations for OH bond dissociation enthalpies in manganese complexes
2005
Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni
2007
Hydroxide instead of bicarbonate in the structure of the oxygen evolving complex
2006
Implementation and benchmark tests of the DFTB method and its application in the ONIOM method
2009
The Mechanism for Isopenicillin N Synthase from Density-Functional Modeling Highlights the Similarities with Other Enzymes in the 2-His-1-carboxylate Family
2007
Mechanism of Efficient Firefly Bioluminescence via Adiabatic Transition State and Seam of Sloped Conical Intersection
2008
Oxyl Radical Required for O−O Bond Formation in Synthetic Mn-Catalyst
2003
Optimized Spin Crossings and Transition States for Short-range Electron Transfer in Transition Metal Dimers
2005
Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear?
2005
Molecular Orbital Simulations of Metal 1s2p Resonant Inelastic X-ray Scattering
2016
Metal–Ligand Covalency of Iron Complexes from High-Resolution Resonant Inelastic X-ray Scattering
2013
Density functional models of the mechanism for decarboxylation in orotidine decarboxylase
2002
Case Studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for Enzymes and Enzyme Mimics
2010
Theoretical investigations of structure and mechanism of the oxygen-evolving complex in PSII
2004
Protein Free Energy Corrections in ONIOM QM:MM Modeling: A Case Study for Isopenicillin N Synthase (IPNS)
2010
Implementation of a semiclassical light-matter interaction using the Gauss-Hermite quadrature: A simple alternative to the multipole expansion
2019
Minimum energy spin crossings for an O–O bond formation reaction
2004
Modeling water exchange on monomeric and dimeric Mn centers
2003
Resonant Inelastic X-ray Scattering on Ferrous and Ferric Bis-imidazole Porphyrin and Cytochrome c: Nature and Role of the Axial Methionine–Fe Bond
2014
Transition States in a Protein Environment − ONIOM QM:MM Modeling of Isopenicillin N Synthesis
2008
Protein Environment Facilitates O2 Binding in Non-Heme Iron Enzyme. An Insight from ONIOM Calculations on Isopenicillin N Synthase (IPNS)
2007
Oxoferryl species in mononuclear non-heme iron enzymes: Biosynthesis, properties and reactivity from a theoretical perspective
2012
Iron L-Edge X-ray Absorption Spectroscopy of Oxy-Picket Fence Porphyrin: Experimental Insight into Fe–O2 Bonding
2012