Citation Impact
Citing Papers
Shape‐Memory Effect Enabled by Ligand Substitution and CO2 Affinity in a Flexible SIFSIX Coordination Network
2023 StandoutNobel
DFT ‐D4 counterparts of leading meta‐ generalized‐gradient approximation and hybrid density functionals for energetics and geometries
2020
The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of ( n –1)d Subvalence Correlation
2018
ONIOM meets xtb: efficient, accurate, and robust multi-layer simulations across the periodic table
2023
Expansive discovery of chemically diverse structured macrocyclic oligoamides
2024 StandoutScienceNobel
Reversible transformations between the non-porous phases of a flexible coordination network enabled by transient porosity
2023 StandoutNobel
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
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
Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study
2018
Computational study of the electronic structure and magnetic properties of the Ni–C state in [NiFe] hydrogenases including the second coordination sphere
2012
Organic reactivity from mechanism to machine learning
2021
Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry
2020
Native structure of photosystem II at 1.95 Å resolution viewed by femtosecond X-ray pulses
2014 StandoutNature
Reactivity of Biarylazacyclooctynones in Copper-Free Click Chemistry
2012 StandoutNobel
The Reaction Mechanism of Cytochrome P450 NO Reductase: A Detailed Quantum Mechanics/Molecular Mechanics Study
2011
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
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
Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory
2018
3d Transition Metals for C–H Activation
2018 Standout
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
Unraveling Atomic Contributions to the London Dispersion Energy: Insights into Molecular Recognition and Reactivity
2024
Turning on the Protonation-First Pathway for Electrocatalytic CO2Reduction by Manganese Bipyridyl Tricarbonyl Complexes
2017
Local explicitly correlated second-order Møller–Plesset perturbation theory with pair natural orbitals
2011
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
A pair natural orbital based implementation of CCSD excitation energies within the framework of linear response theory
2018
Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework
2019
Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)
2017
Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2)
2019
A perturbation‐based super‐CI approach for the orbital optimization of a CASSCF wave function
2019
Efficient simulation of overtones and combination bands in resonant Raman spectra
2019
The ORCA quantum chemistry program package
2020 Standout
Evaluation of Cobalt Complexes Bearing Tridentate Pincer Ligands for Catalytic C–H Borylation
2015
Ab Initio Calculations for Molecule–Surface Interactions with Chemical Accuracy
2019
An overlap fitted chain of spheres exchange method
2011
Combining Accuracy and Efficiency: An Incremental Focal-Point Method Based on Pair Natural Orbitals
2017
Scalable and Highly Diastereo- and Enantioselective Catalytic Diels–Alder Reaction of α,β-Unsaturated Methyl Esters
2018 StandoutNobel
Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation
2017
SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory
2016
A toolchain for the automatic generation of computer codes for correlated wavefunction calculations
2017
C−C Coupling of Benzyl Fluorides Catalyzed by an Electrophilic Phosphonium Cation
2016
The ONIOM Method and Its Applications
2015
Automatic Generation of Auxiliary Basis Sets
2016
A Local Hybrid Functional with Wide Applicability and Good Balance between (De)Localization and Left–Right Correlation
2020
The ORCA program system
2011 Standout
Bidirectional Photomodulation of Surface Tension in Langmuir Films
2016 StandoutNobel
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
Restricted Open-Shell Configuration Interaction Singles Study on M- and L-edge X-ray Absorption Spectroscopy of Solid Chemical Systems
2018
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
2012 Standout
HFLD: A Nonempirical London Dispersion-Corrected Hartree–Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems
2019
Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme
2019
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
All‐electron basis sets for heavy elements
2014
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
2017
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
2017
Phosphorus Lewis acids: emerging reactivity and applications in catalysis
2015
Intermolecular interaction characteristics of the all-carboatomic ring, cyclo[18]carbon: Focusing on molecular adsorption and stacking
2020
Multilevel Approaches within the Local Pair Natural Orbital Framework
2017
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
An efficient local coupled cluster method for accurate thermochemistry of large systems
2011
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
2020 StandoutNobel
Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4
2013
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
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
Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks
2016
The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters
2010
Computational Modeling and Simulation of CO2Capture by Aqueous Amines
2017
Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes
2015
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
Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies
2017
Full Selectivity Control in Cobalt(III)‐Catalyzed C−H Alkylations by Switching of the C−H Activation Mechanism
2017
A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method
2015
“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
Local pair natural orbitals for excited states
2011
Hydrogenases
2014 Standout
Efficient DLPNO–CCSD(T)-Based Estimation of Formation Enthalpies for C-, H-, O-, and N-Containing Closed-Shell Compounds Validated Against Critically Evaluated Experimental Data
2017
Functional Model for the [Fe] Hydrogenase Inspired by the Frustrated Lewis Pair Concept
2014
Double FLP-Alkyne Exchange Reactions: A Facile Route to Te/B Heterocycles
2015
Sustainable Conversion of Carbon Dioxide: An Integrated Review of Catalysis and Life Cycle Assessment
2017 Standout
Local Descriptors of Dynamic and Nondynamic Correlation
2017
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
Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics
2019
Protein–Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods
2011
High Catalytic Rates for Hydrogen Production Using Nickel Electrocatalysts with Seven-Membered Cyclic Diphosphine Ligands Containing One Pendant Amine
2013
A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation
2010
Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems
2017
Homogeneously Catalyzed Electroreduction of Carbon Dioxide—Methods, Mechanisms, and Catalysts
2018
Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
2010
Speeding up equation of motion coupled cluster theory with the chain of spheres approximation
2016
Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques
2016
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
Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems
2018
The broadening reach of frustrated Lewis pair chemistry
2016 StandoutScience
Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory
2016
Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework
2016
Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers
2019
Correlated ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method
2010
Efficient and Accurate Prediction of Nuclear Magnetic Resonance Shielding Tensors with Double-Hybrid Density Functional Theory
2018
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
2015
‘Diet GMTKN55’ offers accelerated benchmarking through a representative subset approach
2018
A pair natural orbital based implementation of ADC(2)-x: Perspectives and challenges for response methods for singly and doubly excited states in large molecules
2014
W4‐17: A diverse and high‐confidence dataset of atomization energies for benchmarking high‐level electronic structure methods
2017
Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals
2017
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
An efficient pair natural orbital based configuration interaction scheme for the calculation of open-shell ionization potentials
2018
Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application
2019
An efficient linear-scaling CCSD(T) method based on local natural orbitals
2013
A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies
2013
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
Structures of Metal–Organic Frameworks with Rod Secondary Building Units
2016 StandoutNobel
Frontiers, Opportunities, and Challenges in Biochemical and Chemical Catalysis of CO2 Fixation
2013 Standout
Calculation of Electronicg-Tensors using Coupled Cluster Theory
2009
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
Mild Cobalt(III)‐Catalyzed Allylative C−F/C−H Functionalizations at Room Temperature
2017
Communication: Exact analytical derivatives for the domain-based local pair natural orbital MP2 method (DLPNO-MP2)
2018
C–F/C–H Functionalization by Manganese(I) Catalysis: Expedient (Per)Fluoro-Allylations and Alkenylations
2017
Reactive Oxygen Species (ROS)-Based Nanomedicine
2019 Standout
Chemical applications carried out by local pair natural orbital based coupled-cluster methods
2014
Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting
2021 StandoutScienceNobel
Speeding up spin-component-scaled third-order pertubation theory with the chain of spheres approximation: the COSX-SCS-MP3 method
2013
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
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
Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)
2016
Theoretical Evaluation of Structural Models of the S2 State in the Oxygen Evolving Complex of Photosystem II: Protonation States and Magnetic Interactions
2011
Secondary Phosphine Oxide Preligands for Palladium‐Catalyzed C–H (Hetero)Arylations: Efficient Access to Pybox Ligands
2017
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
Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods
2019
Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds
2011
A near-linear scaling equation of motion coupled cluster method for ionized states
2018
Pair natural orbitals in explicitly correlated second‐order møller–plesset theory
2012
Cocatalysts for Selective Photoreduction of CO2into Solar Fuels
2019 Standout
Catalytic hydrogen atom transfer to alkenes: a roadmap for metal hydrides and radicals
2020
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
Charge transfer excitations in TDDFT: A ghost‐hunter index
2017
Comparison of two efficient approximate Hartee–Fock approaches
2009
What is the most efficient way to reach the canonical MP2 basis set limit?
2013
Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function Approach
2019
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
2018
A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules
2014
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization
2011
Efficient implementation of the analytical second derivatives of hartree–fock and hybrid DFT energies within the framework of the conductor‐like polarizable continuum model
2019
A general-order local coupled-cluster method based on the cluster-in-molecule approach
2011
Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple
2014
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
2015
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
High-efficiency solution-processed perovskite solar cells with millimeter-scale grains
2015 StandoutScience
O2Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts
2017
GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
2019 Standout
Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory
2018
Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study
2018
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
Software update: The ORCA program system—Version 5.0
2022 Standout
Hydrogen Production Using Nickel Electrocatalysts with Pendant Amines: Ligand Effects on Rates and Overpotentials
2013
Electron Affinity of Phenyl–C61–Butyric Acid Methyl Ester (PCBM)
2013
Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory
2023
Highly Active Gas Phase Organometallic Catalysis Supported Within Metal–Organic Framework Pores
2020
Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems
2019
A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states
2019
Towards a pair natural orbital coupled cluster method for excited states
2016
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
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
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
Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations
2015
Proton-Coupled Electron Transfer
2012 Standout
Manganese(I)‐Catalyzed Dispersion‐Enabled C−H/C−C Activation
2017
Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method
2010
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
2016
Quantum Chemical Studies of Mechanisms for Metalloenzymes
2014
X-ray Absorption and Emission Spectroscopic Studies of [L2Fe2S2]n Model Complexes: Implications for the Experimental Evaluation of Redox States in Iron–Sulfur Clusters
2016
Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model
2012
SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals
2017
Computational Methods To Calculate Accurate Activation and Reaction Energies of 1,3-Dipolar Cycloadditions of 24 1,3-Dipoles
2011
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 Andreas Hansen being referenced
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
2022
Electronic Structure Analysis of the Oxygen‐Activation Mechanism by FeII‐ and α‐Ketoglutarate (αKG)‐Dependent Dioxygenases
2012
A Practicable Real‐Space Measure and Visualization of Static Electron‐Correlation Effects
2015
The Thermochemistry of London Dispersion‐Driven Transition Metal Reactions: Getting the ‘Right Answer for the Right Reason’
2014
Excited states using the simplified Tamm–Dancoff-Approach for range-separated hybrid density functionals: development and application
2013
A general intermolecular force field based on tight-binding quantum chemical calculations
2017
Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures
2020
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
2009
r2SCAN-3c: A “Swiss army knife” composite electronic-structure method
2021
Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions
2018
Hydrosilylation of Ketones, Imines and Nitriles Catalysed by Electrophilic Phosphonium Cations: Functional Group Selectivity and Mechanistic Considerations
2015
The Association of Two “Frustrated” Lewis Pairs by State‐of‐the‐Art Quantum Chemical Methods
2015
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
2017
Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra
2017
ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set
2022
A generally applicable atomic-charge dependent London dispersion correction
2019
B97-3c: A revised low-cost variant of the B97-D density functional method
2018
Dispersion-Corrected Mean-Field Electronic Structure Methods
2016
Understanding and Quantifying London Dispersion Effects in Organometallic Complexes
2018
Comprehensive theoretical study of all 1812 C60 isomers
2017
Vollautomatisierte quantenchemische Berechnung von Spin‐Spin‐ gekoppelten magnetischen Kernspinresonanzspektren
2017
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
2015
Extended tight‐binding quantum chemistry methods
2020
Accurate Theoretical Chemistry with Coupled Pair Models
2009
Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems
2012
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
2013
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
Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods
2022
Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit
2015
Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods
2020
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
2008 Standout
Co–C Bond Dissociation Energies in Cobalamin Derivatives and Dispersion Effects: Anomaly or Just Challenging?
2015
Thermodynamics of H+/H•/H–/e– Transfer from [CpV(CO)3H]−: Comparisons to the Isoelectronic CpCr(CO)3H
2019
The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term
2012
Fast and Reasonable Geometry Optimization of Lanthanoid Complexes with an Extended Tight Binding Quantum Chemical Method
2017
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
2009
Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules
2021
Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions
2021