Citation Impact
Citing Papers
An enumerative algorithm for de novo design of proteins with diverse pocket structures
2020 StandoutNobel
Direct and Catalytic C ‐Glycosylation of Arenes: Expeditious Synthesis of the Remdesivir Nucleoside**
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Expansive discovery of chemically diverse structured macrocyclic oligoamides
2024 StandoutScienceNobel
Formal Ring‐Opening/Cross‐Coupling Reactions of 2‐Pyrones: Iron‐Catalyzed Entry into Stereodefined Dienyl Carboxylates
2013
Chemistry of Soft Porous Crystals: Structural Dynamics and Gas Adsorption Properties
2020 StandoutNobel
Structural‐Deformation‐Energy‐Modulation Strategy in a Soft Porous Coordination Polymer with an Interpenetrated Framework
2020 StandoutNobel
Ruthenium‐Catalyzed Reactions—A Treasure Trove of Atom‐Economic Transformations
2005
States and migration of an excess electron in a pyridinium-based, room-temperature ionic liquid: an ab initio molecular dynamics simulation exploration
2010
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
2013
Machine learning for molecular and materials science
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Palladium‐Catalyzed Cross‐Coupling of Aryl Chlorides and Tosylates with Hydrazine
2010
Palladium‐Catalyzed Carbonylation Reactions of Aryl Halides and Related Compounds
2009
An Environmentally Benign Process for the Hydrogenation of Ketones with Homogeneous Iron Catalysts
2006
Amination of [60]Fullerene by Ammonia and by Primary and Secondary Aliphatic Amines—Preparation of Amino[60]fullerene Peroxides
2006
Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals
2009
Copper(I)‐Catalyzed Cycloaddition of Organic Azides and 1‐Iodoalkynes
2009 StandoutNobel
Highly active iridium(i) complexes for catalytic hydrogen isotope exchange
2008
Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry
2020
Gated Electron Sharing Within Dynamic Naphthalene Diimide‐Based Oligorotaxanes
2014 StandoutNobel
Pt- and Au-catalyzed oxidative cyclization of 2-ethenyl-1-(prop-2′-yn-1′-ol)benzenes to naphthyl aldehydes and ketones: catalytic oxidation of metal-alkylidene intermediates using H2O and H2O2
2007
Gold‐Catalyzed Hydroamination of Alkynes and Allenes with Parent Hydrazine
2011
Carboxylate Ligand-Induced Intramolecular C−H Bond Activation of Iridium Complexes withN-Phenylperimidine-Based Carbene Ligands
2010
Pushing the frontiers of density functionals by solving the fractional electron problem
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Machine learning for data-driven discovery in solid Earth geoscience
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Iron Catalysis in Organic Synthesis
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3d Transition Metals for C–H Activation
2018 Standout
Characterization of Indium Phosphide Quantum Dot Growth Intermediates Using MALDI-TOF Mass Spectrometry
2016 StandoutNobel
The Golden Age of Transfer Hydrogenation
2015 Standout
Investigation of isotopic exchange reactions using N‐heterocyclic iridium (I) complexes
2007
Continuous surface charge polarizable continuum models of solvation. I. General formalism
2010 Standout
Chemistry of Polyvalent Iodine
2008 Standout
Structure and Nanostructure in Ionic Liquids
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Acetylenkupplungen: eine leistungsfähige Methode für den Aufbau von Molekülen
2000
Mechanisms for DNA Charge Transport
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Gold(I)-catalyzed benzannulation of 3-hydroxy-1,5-enynes: an efficient synthesis of substituted tetrahydronaphthalenes and related compounds
2007
Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions
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ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
2016
Highly Stable Cp*−Ir(III) Complexes with N-Heterocyclic Carbene Ligands as C−H Activation Catalysts for the Deuteration of Organic Molecules
2006
The ONIOM Method and Its Applications
2015
Dye-Sensitized Solar Cells
2010 Standout
On the Mechanism of Hydrolysis of Phosphate Monoesters Dianions in Solutions and Proteins
2006 StandoutNobel
Hydroamination: Direct Addition of Amines to Alkenes and Alkynes
2008 Standout
The Hitchhiker’s Guide to Flow Chemistry
2017 Standout
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
Direct Observation of Early-Stage Quantum Dot Growth Mechanisms with High-Temperature Ab Initio Molecular Dynamics
2016
Advances in Transition Metal (Pd,Ni,Fe)-Catalyzed Cross-Coupling Reactions Using Alkyl-organometallics as Reaction Partners
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A Computational Investigation of Organic Dyes for Dye-Sensitized Solar Cells: Benchmark, Strategies, and Open Issues
2010
Challenges for Density Functional Theory
2011 Standout
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
2020 StandoutNobel
Shielding Constants and Chemical Shifts in DFT: Influence of Optimized Effective Potential and Coulomb-Attenuation
2010
The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches
2018
Aggregation-Induced Emission: Together We Shine, United We Soar!
2015 Standout
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
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Conceptual Density Functional Theory
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Carboxylate-Assisted Transition-Metal-Catalyzed C−H Bond Functionalizations: Mechanism and Scope
2011 Standout
Ligand Effects in Homogeneous Au Catalysis
2008 Standout
Palladium‐Catalyzed Cross‐Coupling of 1‐Aminoazoles with Aryl Chlorides: Application to the Synthesis of Unsymmetrical N,N′‐Diaryl‐1‐aminoindoles
2012
Describing static correlation in bond dissociation by Kohn–Sham density functional theory
2005
Aggregation induced blue-shifted emission – the molecular picture from a QM/MM study
2014
N-Heterocyclic Carbenes in Late Transition Metal Catalysis
2009 Standout
The chemistry of the carbon–transition metal double and triple bond: annual survey covering the year 1998
2000
Quest for a COVID-19 Cure by Repurposing Small-Molecule Drugs: Mechanism of Action, Clinical Development, Synthesis at Scale, and Outlook for Supply
2020
Stereoselective Cyclopropanation Reactions
2003 Standout
A Hafnium-Based Metal–Organic Framework as an Efficient and Multifunctional Catalyst for Facile CO2 Fixation and Regioselective and Enantioretentive Epoxide Activation
2014 StandoutNobel
Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C
2017
The Many-Body Expansion for Aqueous Systems Revisited: I. Water–Water Interactions
2020
Destruction of Per- and Polyfluoroalkyl Substances (PFAS) with Advanced Reduction Processes (ARPs): A Critical Review
2020
Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
2015 StandoutNobel
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
2010 Standout
Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework
2016
Synthesis of Fused 1-Aminoindole Polycycles by a Sequence of Palladium-Catalyzed N–H and C(sp2)–H Arylations
2014
Intriguing formal [2+3] cycloaddition promoted by a hypervalent iodine reagent
2008
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
‘Diet GMTKN55’ offers accelerated benchmarking through a representative subset approach
2018
Long-range corrected double-hybrid density functionals
2009
New Ruthenium Catalysts for Asymmetric Transfer Hydrogenation of Prochiral Ketones
2007
Metalated Heterocycles and Their Applications in Synthetic Organic Chemistry
2004
TD-DFT benchmarks: A review
2013
High Oxidation State Multiple Metal−Carbon Bonds
2001 StandoutNobel
Tailored photocleavable peptides: fragmentation and neutralization pathways in high vacuum
2018 StandoutNobel
Large-Scale Applications of Transition Metal-Catalyzed Couplings for the Synthesis of Pharmaceuticals
2011 Standout
Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting
2021 StandoutScienceNobel
Deuterium Isotope Effect on Excited-State Dynamics in an Alternating GC Oligonucleotide
2009
Applications of Palladium-Catalyzed C–N Cross-Coupling Reactions
2016 Standout
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
Asymmetric synthesis of the tremulane skeleton by a tandem cyclopropanation/cope rearrangement
1996
Multiply Charged Anions in the Gas Phase
2001
Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach
2019 StandoutNobel
Per- and polyfluoroalkyl substances in the environment
2022 StandoutScience
Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method
2015
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
Direct C−H Transformation via Iron Catalysis
2010 Standout
Synthesis of (−)-(4R,5R)-muricatacin using a regio- and stereospecific ring-opening of a vinyl epoxide
2000
Formal Ring‐Opening/Cross‐Coupling Reactions of 2‐Pyrones: Iron‐Catalyzed Entry into Stereodefined Dienyl Carboxylates
2013
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
2015
Gold‐Catalyzed Hydroamination of Alkynes and Allenes with Parent Hydrazine
2011
Efficient transfer hydrogenation of ketones in the presence of ruthenium N-heterocyclic carbene catalysts
2006
How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values
2018
GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
2019 Standout
Nucleophilic Attack on Phosphate Diesters: A Density Functional Study of In−Line Reactivity in Dianionic, Monoanionic, and Neutral Systems
2006
Gold-Catalyzed Organic Transformations
2008 Standout
Efficient Negishi Coupling Reactions of Aryl Chlorides Catalyzed by Binuclear and Mononuclear Nickel−N-Heterocyclic Carbene Complexes
2008
Highly Efficient C−C Bond-Forming Reactions in Aqueous Media Catalyzed by Monomeric Vanadate Species in an Apatite Framework
2006
Proton-Coupled Electron Transfer
2012 Standout
Gold(I)-Catalyzed Activation of Alkynes for the Construction of Molecular Complexity
2015 Standout
Recent Advances in Transition Metal‐Catalyzed Methylation Reactions
2015
Excess Electron Solvation in an Imidazolium-Based Room-Temperature Ionic Liquid Revealed by Ab Initio Molecular Dynamics Simulations
2009
Works of John M. Herbert being referenced
Deuterium exchange mediated by an iridium–phosphine complex formed in situ
2001
Potential antitumor agents. 53. Synthesis, DNA binding properties, and biological activity of perimidines designed as minimal DNA-intercalating agents
1987
Ab Initio Investigation of Electron Detachment in Dicarboxylate Dianions
2000
Transition metal promoted acetylene isomerisation reactions in organic synthesis: A synthesis of (+)-(4S,5S) —muricatacin
1995
Modified Dötz Benzannulation Reactions Part 2: β-Chlorovinyl Carbene Complexes in Organic Synthesis
1998
The scope and limitations of deuteration mediated by Crabtree's catalyst
2001
Self-interaction in natural orbital functional theory
2003
Many-Body Expansion with Overlapping Fragments: Analysis of Two Approaches
2013
A practical synthesis of the enantiomers of hydroxychloroquine
1994
Both Intra- and Interstrand Charge-Transfer Excited States in Aqueous B-DNA Are Present at Energies Comparable To, or Just Above, the 1ππ* Excitonic Bright States
2009
Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions
2016
Negishi-type coupling of bromoarenes with dimethylzinc
2003
A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT)
2018
Polarizable Continuum Reaction-Field Solvation Models Affording Smooth Potential Energy Surfaces
2009
Preparation of [13C6]‐ϵ‐caprolactam and [13C6]‐hexamethyleneimine
2001
Understanding the many-body expansion for large systems. II. Accuracy considerations
2016
A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory
2012
First-principles, quantum-mechanical simulations of electron solvation by a water cluster
2006
The Hydrated Electron
2017
A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach
2010
Understanding the many-body expansion for large systems. I. Precision considerations
2014
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
2009
Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods
2014
Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory
2008
An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method
2013
Aiming for Benchmark Accuracy with the Many-Body Expansion
2014
Transition metal promoted acetylene isomerisation reactions in organic synthesis
1994
Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory
2008
GENERATION AND REACTIVITY OF 1,2-DILITHIOINDOLE
2001
A formal synthesis of aflatoxin B2: a Dötz benzannulation approach
2006
Calculation of Electron Detachment Energies for Water Cluster Anions: An Appraisal of Electronic Structure Methods, with Application to (H2O)20- and (H2O)24-
2005
Preparation of indole-2-carboxamides by palladium-catalysed carbonylation
1998
Stereoselective synthesis of 2Z, 4E-dienals by addition of organometallic reagents to pyrylium perchlorate
1989
Standard grids for high‐precision integration of modern density functionals: SG‐2 and SG‐3
2017
Toward aflatoxin B2: an unexpected additive effect in a Dötz benzannulation reaction
2006
Charge Penetration and the Origin of Large O−H Vibrational Red-Shifts in Hydrated-Electron Clusters, (H2O)n-
2006
Simple Methods To Reduce Charge-Transfer Contamination in Time-Dependent Density-Functional Calculations of Clusters and Liquids
2007
Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes
2018
Conditions for deuterium exchange mediated by iridium complexes formed in situ
2003
Ligand effects upon deuterium exchange in arenes mediated by [Ir(PR3)2(cod)]+.BF4−
2003
Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory
2015