Standout Papers
Citation Impact
Citing Papers
Expansive discovery of chemically diverse structured macrocyclic oligoamides
2024 StandoutScienceNobel
Structural‐Deformation‐Energy‐Modulation Strategy in a Soft Porous Coordination Polymer with an Interpenetrated Framework
2020 StandoutNobel
A multi-substrate screening approach for the identification of a broadly applicable Diels–Alder catalyst
2019 StandoutNobel
Theoretical Spectroscopy of the NiII Intermediate States in the Catalytic Cycle and the Activation of [NiFe] Hydrogenases
2013
What is not required to make a single molecule magnet
2010
Mechanistic Contrasts between Manganese and Rhenium Bipyridine Electrocatalysts for the Reduction of Carbon Dioxide
2014
The crystal structure of oxaliplatin: A case of overlooked pseudo symmetry
2013
The role of reticular chemistry in the design of CO2 reduction catalysts
2018 StandoutNobel
A Square‐Planar Tetracoordinate Oxygen‐Containing Ti4O17 Cluster Stabilized by Two 1,1′‐Ferrocenedicarboxylato Ligands
2014 StandoutNobel
Computational study of the electronic structure and magnetic properties of the Ni–C state in [NiFe] hydrogenases including the second coordination sphere
2012
Native structure of photosystem II at 1.95 Å resolution viewed by femtosecond X-ray pulses
2014 StandoutNature
Can a Ketone Be More Reactive than an Aldehyde? Catalytic Asymmetric Synthesis of Substituted Tetrahydrofurans
2018 StandoutNobel
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Iron Catalysis in Organic Synthesis
2015 Standout
Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory
2015
3d Transition Metals for C–H Activation
2018 Standout
Catalytic Asymmetric Additions of Enol Silanes to In Situ Generated Cyclic, AliphaticN‐Acyliminium Ions
2021 StandoutNobel
Effect of Ca2+/Sr2+ Substitution on the Electronic Structure of the Oxygen-Evolving Complex of Photosystem II: A Combined Multifrequency EPR, 55Mn-ENDOR, and DFT Study of the S2 State
2011
The Next Generation of Platinum Drugs: Targeted Pt(II) Agents, Nanoparticle Delivery, and Pt(IV) Prodrugs
2016 Standout
Organocatalytic Aerobic Oxidative Degradation of Polystyrene to Aromatic Acids
2023
UiO-66 metal organic frameworks with high contents of flexible adipic acid co-linkers
2022 StandoutNobel
Efficient Self-Consistent Implementation of Local Hybrid Functionals
2015
Electronic structures, photophysical properties, and electrochemistry of ruthenium(II)(bpy)2 pyridylimidazole complexes
2010
Synthesis and Hydrogenation Activity of Iron Dialkyl Complexes with Chiral Bidentate Phosphines
2014
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
2009
Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework
2019
Evaluation of Cobalt Complexes Bearing Tridentate Pincer Ligands for Catalytic C–H Borylation
2015
Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions
2019
An overlap fitted chain of spheres exchange method
2011
Scalable and Highly Diastereo- and Enantioselective Catalytic Diels–Alder Reaction of α,β-Unsaturated Methyl Esters
2018 StandoutNobel
Automatic Generation of Auxiliary Basis Sets
2016
The ORCA program system
2011 Standout
Software update: the ORCA program system, version 4.0
2017 Standout
Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function
2013
Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles
2018 Standout
Strong and Confined Acids Catalyze Asymmetric Intramolecular Hydroarylations of Unactivated Olefins with Indoles
2021 StandoutNobel
All‐electron basis sets for heavy elements
2014
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
Synthesis, Electronic Structure, and Alkene Hydrosilylation Activity of Terpyridine and Bis(imino)pyridine Iron Dialkyl Complexes
2012
Pyrolytic Depolymerization of Polyolefins Catalysed by Zirconium‐based UiO‐66 Metal–Organic Frameworks
2024 StandoutNobel
An efficient and near linear scaling pair natural orbital based local coupled cluster method
2013
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
2017
Catalytic Asymmetric Hydroalkoxylation of C–C Multiple Bonds
2021 StandoutNobel
Mixed Monolayers of Spiropyrans Maximize Tunneling Conductance Switching by Photoisomerization at the Molecule–Electrode Interface in EGaIn Junctions
2016 StandoutNobel
“Water-in-salt” electrolyte enables high-voltage aqueous lithium-ion chemistries
2015 StandoutScience
SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals
2016
Docking of CuI and AgI in Metal–Organic Frameworks for Adsorption and Separation of Xenon
2020 StandoutNobel
Hydrogenases
2014 Standout
Functional Model for the [Fe] Hydrogenase Inspired by the Frustrated Lewis Pair Concept
2014
Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage
2014 Standout
A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation
2010
Homogeneously Catalyzed Electroreduction of Carbon Dioxide—Methods, Mechanisms, and Catalysts
2018
Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
2010
A generally applicable atomic-charge dependent London dispersion correction
2019
The broadening reach of frustrated Lewis pair chemistry
2016 StandoutScience
Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework
2016
Unified Approach to Imidodiphosphate-Type Brønsted Acids with Tunable Confinement and Acidity
2021 StandoutNobel
Correlated ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method
2010
Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-ray Absorption Spectra
2010
Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space
2013
Confined acids catalyze asymmetric single aldolizations of acetaldehyde enolates
2018 StandoutScienceNobel
Catalytic Asymmetric Synthesis of Unprotected β2-Amino Acids
2021 StandoutNobel
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals
2015
Ethane/Ethylene Separations in Flexible Diamondoid Coordination Networks via an Ethane-Induced Gate-Opening Mechanism
2024 StandoutNobel
Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain‐Based Local Pair Natural Orbital Coupled Cluster Study
2016
Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation
2014 Science
Isolation of Key Organometallic Aryl-Co(III) Intermediates in Cobalt-Catalyzed C(sp2)–H Functionalizations and New Insights into Alkyne Annulation Reaction Mechanisms
2016
Reactive Oxygen Species (ROS)-Based Nanomedicine
2019 Standout
Computational Chemistry: The Fate of Current Methods and Future Challenges
2017
Graphitic Carbon Nitride (g-C3N4)-Based Photocatalysts for Artificial Photosynthesis and Environmental Remediation: Are We a Step Closer To Achieving Sustainability?
2016 Standout
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024 Standout
Theoretical Evaluation of Structural Models of the S2 State in the Oxygen Evolving Complex of Photosystem II: Protonation States and Magnetic Interactions
2011
IDPi Catalysis
2019 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
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
2013
Cocatalysts for Selective Photoreduction of CO2into Solar Fuels
2019 Standout
Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods
2010
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals
2011
Lanthanide Single-Molecule Magnets
2013 Standout
Activation of olefins via asymmetric Brønsted acid catalysis
2018 StandoutScienceNobel
Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics
2009
The structure of the melamine–cyanuric acid co-crystal
2013
Stapled β-Hairpins Featuring 4-Mercaptoproline
2021 StandoutNobel
Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree–Fock Method
2017
Strong and Confined Acids Enable a Catalytic Asymmetric Nazarov Cyclization of Simple Divinyl Ketones
2019 StandoutNobel
High-efficiency solution-processed perovskite solar cells with millimeter-scale grains
2015 StandoutScience
Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study
2018
Software update: The ORCA program system—Version 5.0
2022 Standout
Electron Affinity of Phenyl–C61–Butyric Acid Methyl Ester (PCBM)
2013
Highly Active Gas Phase Organometallic Catalysis Supported Within Metal–Organic Framework Pores
2020
Bis(imino)pyridine Iron Dinitrogen Compounds Revisited: Differences in Electronic Structure Between Four- and Five-Coordinate Derivatives.
2012
Confinement-Controlled, Either syn- or anti-Selective Catalytic Asymmetric Mukaiyama Aldolizations of Propionaldehyde Enolsilanes
2021 StandoutNobel
Towards a pair natural orbital coupled cluster method for excited states
2016
Proton-Coupled Electron Transfer
2012 Standout
Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method
2010
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
2009
SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals
2017
All-Electron Scalar Relativistic Basis Sets for the Actinides
2011
Crystal size versus paddle wheel deformability: selective gated adsorption transitions of the switchable metal–organic frameworks DUT-8(Co) and DUT-8(Ni)
2019
Works of Ute Becker being referenced
The ORCA quantum chemistry program package
2020 Standout
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
2017
Multilevel Approaches within the Local Pair Natural Orbital Framework
2017
Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following
2021
Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]
2018
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
2008 Standout
Comparison and combination of “direct” and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories
2018
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
Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations
2015
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
2016
Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO‐CCSD ) theory
2021