List of works - Stefan Grimme

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).

scientific article published on 18 April 2017

A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals

scientific article published on 26 June 2019

A Unified Strategy for the Chemically Intuitive Interpretation of Molecular Optical Response Properties

scientific article published on 17 November 2020

A general intermolecular force field based on tight-binding quantum chemical calculations.

scientific article published in October 2017

A generally applicable atomic-charge dependent London dispersion correction

scientific article published on 01 April 2019

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

scientific article published on 7 November 2017

Acid-Catalyzed Rearrangements of 3-Aryloxirane-2-Carboxamides: Novel DFT Mechanistic Insights

scientific article published on 01 July 2020

Acylation Reactions of Dibenzo-7-phosphanorbornadiene: DFT Mechanistic Insights

scientific article published on 26 June 2019

Addition and NN bond cleavage of diazo-compounds by phosphino-phosphenium cations

scientific article published in 2024

Aggregation Behavior of a Six-Membered Cyclic Frustrated Phosphane/Borane Lewis Pair: Formation of a Supramolecular Cyclooctameric Macrocyclic Ring System

scientific article published on 12 December 2018

Are Fully Conjugated Expanded Indenofluorenes Analogues and Diindeno[n]thiophene Derivatives Diradicals? A Simplified (Spin-Flip) Time-Dependent Density Functional Theory [(SF-)sTD-DFT] Study

scientific article published on 05 November 2019

Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions

scientific article published on 21 September 2021

Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods

scientific article published on 28 April 2022

Automated exploration of the low-energy chemical space with fast quantum chemical methods

scientific article published on 19 February 2020

B97-3c: A revised low-cost variant of the B97-D density functional method.

scientific article published in February 2018

Benchmark Study on the Calculation of 119Sn NMR Chemical Shifts

scientific article published in 2022

Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation.

scientific article published on 11 August 2017

Bismuth as a versatile cation for luminescence in coordination polymers from BiX3/4,4'-bipy: understanding of photophysics by quantum chemical calculations and structural parallels to lanthanides

scientific article published on 01 June 2018

CO-Reduction Chemistry: Reaction of a CO-Derived Formylhydridoborate with Carbon Monoxide, with Carbon Dioxide, and with Dihydrogen.

scientific article published on 13 April 2017

Calculation of Electron Ionization Mass Spectra with Semiempirical GFNn-xTB Methods

scientific article published on 05 September 2019

Calculation of absolute molecular entropies and heat capacities made simple

scientific article published in 2021

Catalytic Difunctionalization of Unactivated Alkenes with Unreactive Hexamethyldisilane through Regeneration of Silylium Ions

scientific article published on 23 October 2019

Comprehensive Assessment of GFN Tight-Binding and Composite Density Functional Theory Methods for Calculating Gas-Phase Infrared Spectra

scientific article published on 15 October 2020

Comprehensive Benchmark Study on the Calculation of 29Si NMR Chemical Shifts

scientific article published on 15 December 2020

Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions.

scientific article published on 22 March 2018

Conformational Energy Benchmark for Longer n-Alkane Chains

scientific article published in 2022

C–F/C–H Functionalization by Manganese(I) Catalysis: Expedient (Per)Fluoro-Allylations and Alkenylations

Diastereoselective Self-Assembly of a Neutral Dinuclear Double-Stranded Zinc(II) Helicate via Narcissistic Self-Sorting

scientific article published on 26 June 2017

Diazene Chemistry: Metal-Free Models of N 2 Reduction Intermediates

scientific article published on 24 March 2023

Discrimination of the Enantiotopic Faces of Structurally Unbiased Carbenium Ions Employing a Cyclohexadiene‐Based Chiral Hydride Source

scientific article published in 2023

Donor-acceptor interactions between cyclic trinuclear pyridinate gold(i)-complexes and electron-poor guests: nature and energetics of guest-binding and templating on graphite.

scientific article published on 5 March 2018

Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A

scientific article published on 23 March 2020

Efficient Calculation of Small Molecule Binding in Metal–Organic Frameworks and Porous Organic Cages

scientific article published on 03 December 2020

Efficient Computation of Free Energy Contributions for Association Reactions of Large Molecules

scientific article published on 03 August 2020

Electron-deficient cyclopropenium cations as Lewis acids in FLP chemistry

scientific article published in 2023

Electrophilic Formylation of Arenes by Silylium Ion Mediated Activation of Carbon Monoxide

scientific article published on 30 May 2018

Elektrophile Formylierung von Aromaten durch silyliumionvermittelte Aktivierung von Kohlenmonoxid

Exhaustively Trichlorosilylated C1 and C2 Building Blocks: Beyond the Müller-Rochow Direct Process

scientific article published on 23 July 2018

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

scientific article published on 12 April 2019

Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory

scientific article published on 01 August 2019

Extension and evaluation of the D4 London-dispersion model for periodic systems

scientific article published on 15 April 2020

Extension of the D3 dispersion coefficient model

scientific article published in July 2017

Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene

Fast Quantum Chemical Simulations of Infrared Spectra of Organic Compounds with the B97-3c Composite Method

scientific article published on 18 April 2019

Fast and Reasonable Geometry Optimization of Lanthanoid Complexes with an Extended Tight Binding Quantum Chemical Method

scientific article published on 5 October 2017

Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies

scientific article published on 01 May 2018

Folding of unstructured peptoids and formation of hetero-bimetallic peptoid complexes upon side-chain-to-metal coordination.

scientific article published on 17 October 2018

Formation of macrocyclic ring systems by carbonylation of trifunctional P/B/B frustrated Lewis pairs.

scientific article published on 14 December 2017

Frustrated Lewis Pair Catalyzed Hydrogenation of Amides: Halides as Active Lewis Base in the Metal-Free Hydrogen Activation

scientific article published on 17 December 2018

Frustrated Lewis pair catalyzed hydrodehalogenation of benzyl-halides

scientific article published in 2022

Full Selectivity Control in Cobalt(III)-Catalyzed C-H Alkylations by Switching of the C-H Activation Mechanism

scientific article published on 21 June 2017

Full Selectivity Control in Cobalt(III)-Catalyzed C−H Alkylations by Switching of the C−H Activation Mechanism

scholarly article by Daniel Zell et al published 24 July 2017 in Angewandte Chemie

Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra.

scientific article published on 14 September 2017

GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

scientific article published on 11 February 2019

HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host-Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions.

scientific article published on 15 November 2017

High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra

scientific article published in 2021

Hydrocarbon Macrocycle Conformer Ensembles and 13C‐NMR Spectra

scientific article published in 2022

Influencing the Self-Sorting Behavior of [2.2]Paracyclophane-Based Ligands by Introducing Isostructural Binding Motifs

scientific article published on 19 February 2020

Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers.

scientific article published on 17 October 2017

Isolation and Computational Studies of a Series of Terphenyl Substituted Diplumbynes with Ligand Dependent Lead-Lead Multiple-Bonding Character

scientific article published on 03 September 2019

Lithium Dicyclohexylamide in Transition-Metal-Free Fischer-Tropsch Chemistry

scientific article published on 05 January 2021

London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact

scientific article

Mild Cobalt(III)-Catalyzed Allylative C-F/C-H Functionalizations at Room Temperature

scientific article

Modeling of spin-spin distance distributions for nitroxide labeled biomacromolecules

scientific article published on 01 November 2020

Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra

scientific article published on 01 March 2019

Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability

scientific article published on 01 July 2018

ONIOM meets xtb: efficient, accurate, and robust multi-layer simulations across the periodic table

scientific article published in 2023

On the hydrogen activation by frustrated Lewis pairs in the solid state: benchmark studies and theoretical insights

scientific article

Oxidation Under Reductive Conditions: From Benzylic Ethers to Acetals with Perfect Atom‐Economy by Titanocene(III) Catalysis

scientific article published in 2021

Phosphino‐Phosphination Reactions: Frustrated Lewis Pair Reactivity of Phosphino‐Phosphonium Cations with Alkynes

scientific article published on 18 September 2023

Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules

scientific article published on 5 May 2017

Raising the Bar in Aromatic Donor-Acceptor Interactions with Cyclic Trinuclear Gold(I) Complexes as Strong π-Donors

scientific article published on 11 December 2018

Reactions of Diethylazo‐Dicarboxylate with Frustrated Lewis Pairs

scientific article published on 27 July 2022

Reactions of Frustrated Lewis Pairs with Chloro-Diazirines: Cleavage of N=N Double Bonds

scientific article published on 12 September 2022

Reactions of Frustrated Lewis Pairs with Chloro‐Diazirines: Cleavage of N=N Double Bonds

scientific article published on 3 August 2022

Reactions of a Dilithiomethane with CO and N 2 O: An Avenue to an Anionic Ketene and a Hexafunctionalized Benzene

scientific article published on 22 October 2021

Reactions of a Dilithiomethane with CO and N 2 O: An Avenue to an Anionic Ketene and a Hexafunctionalized Benzene

Reactivity of frustrated Lewis pairs with BOC protected diazocarboxylates: FLP capture of diazene

scientific article published in 2023

Reduction of Phosphine Oxide by Using Chlorination Reagents and Dihydrogen: DFT Mechanistic Insights

scientific article published on 12 March 2019

Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

scientific article published on 29 June 2021

Selective Catalytic Frustrated Lewis Pair Hydrogenation of CO 2 in the Presence of Silylhalides

scientific article published on 2 November 2021

Selective Catalytic Frustrated Lewis Pair Hydrogenation of CO2 in the Presence of Silylhalides

scientific article published in 2021

Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods

scientific article published on 28 February 2020

Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation

scientific article published on 01 August 2020

Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics

scientific article published on 08 February 2021

Solid state frustrated Lewis pair chemistry.

scientific article

Steric Influence on Reactions of Benzyl Potassium Species with CO

scientific article published on 15 November 2021

Stoichiometric and catalytic isomerization of alkenylboranes using bulky Lewis bases

scientific article published on 01 August 2017

Structural and Conformational Studies on Carboxamides of 5,6-Diaminouracils-Precursors of Biologically Active Xanthine Derivatives

scientific article published on 09 June 2019

Structure Optimisation of Large Transition-Metal Complexes with Extended Tight-Binding Methods

scientific article published on 08 July 2019

Structure Optimisation of Large Transition‐Metal Complexes with Extended Tight‐Binding Methods

scientific article published in 2019

Synthesis of 1,3-Amino Alcohols by Hydroxy-Directed Aziridination and Aziridine Hydrosilylation

scholarly article by Yong-Qiang Zhang et al published 8 October 2018 in Angewandte Chemie International Edition

Synthesis of 1,3‐Amino Alcohols by Hydroxy‐Directed Aziridination and Aziridine Hydrosilylation

scientific article published in 2018

TEMPO-Mediated Catalysis of the Sterically Hindered Hydrogen Atom Transfer Reaction between (C5Ph5)Cr(CO)3H and a Trityl Radical

scientific article published on 28 January 2019

The Chiral Trimer and a Metastable Chiral Dimer of Achiral Hexafluoroisopropanol: A Multi-Messenger Study

scientific article published on 08 March 2019

The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure.

scientific article published in December 2016

The Non-Ancillary Nature of Trimethylsilylamide Substituents in Boranes and Borinium Cations

scientific article published on 11 May 2022

The first microsolvation step for furans: New experiments and benchmarking strategies

scientific article published on 01 April 2020

The furan microsolvation blind challenge for quantum chemical methods: First steps.

scientific article

The impact of Lewis acid variation on reactions with di- tert -butyl diazo diesters

scientific article published in 2024

Theoretical study on conformational energies of transition metal complexes

scientific article published on 18 December 2020

Thermodynamics of H+/H•/H–/e– Transfer from [CpV(CO)3H]−: Comparisons to the Isoelectronic CpCr(CO)3H

scientific article published in 2019

Titanocene‐Catalyzed [2+2] Cycloaddition of Bisenones and Comparison with Photoredox Catalysis and Established Methods

scientific article published in 2021

Towards full Quantum-Mechanics-based Protein-Ligand Binding Affinities.

scientific article published on 29 January 2017

Towards understanding solvation effects on the conformational entropy of non-rigid molecules

scientific article published in 2022

Why Does the Intramolecular Trimethylene-Bridged Frustrated Lewis Pair Mes2 PCH2 CH2 CH2 B(C6 F5 )2 Not Activate Dihydrogen?

scientific article published on 21 March 2016

trans-cis C-Pd-C rearrangement in hemichelates

scientific article published on 01 June 2017

List of works by Stefan Grimme

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).

A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals

A Unified Strategy for the Chemically Intuitive Interpretation of Molecular Optical Response Properties

A general intermolecular force field based on tight-binding quantum chemical calculations.

A generally applicable atomic-charge dependent London dispersion correction

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

Acid-Catalyzed Rearrangements of 3-Aryloxirane-2-Carboxamides: Novel DFT Mechanistic Insights

Acylation Reactions of Dibenzo-7-phosphanorbornadiene: DFT Mechanistic Insights

Addition and NN bond cleavage of diazo-compounds by phosphino-phosphenium cations

Aggregation Behavior of a Six-Membered Cyclic Frustrated Phosphane/Borane Lewis Pair: Formation of a Supramolecular Cyclooctameric Macrocyclic Ring System

Are Fully Conjugated Expanded Indenofluorenes Analogues and Diindeno[n]thiophene Derivatives Diradicals? A Simplified (Spin-Flip) Time-Dependent Density Functional Theory [(SF-)sTD-DFT] Study

Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions

Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods

Automated exploration of the low-energy chemical space with fast quantum chemical methods

B97-3c: A revised low-cost variant of the B97-D density functional method.

Benchmark Study on the Calculation of <sup>119</sup>Sn NMR Chemical Shifts

Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation.

Bismuth as a versatile cation for luminescence in coordination polymers from BiX3/4,4'-bipy: understanding of photophysics by quantum chemical calculations and structural parallels to lanthanides

CO-Reduction Chemistry: Reaction of a CO-Derived Formylhydridoborate with Carbon Monoxide, with Carbon Dioxide, and with Dihydrogen.

Calculation of Electron Ionization Mass Spectra with Semiempirical GFNn-xTB Methods

Calculation of absolute molecular entropies and heat capacities made simple

Catalytic Difunctionalization of Unactivated Alkenes with Unreactive Hexamethyldisilane through Regeneration of Silylium Ions

Comprehensive Assessment of GFN Tight-Binding and Composite Density Functional Theory Methods for Calculating Gas-Phase Infrared Spectra

Comprehensive Benchmark Study on the Calculation of <sup>29</sup>Si NMR Chemical Shifts

Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions.

Conformational Energy Benchmark for Longer n-Alkane Chains

C–F/C–H Functionalization by Manganese(I) Catalysis: Expedient (Per)Fluoro-Allylations and Alkenylations

Diastereoselective Self-Assembly of a Neutral Dinuclear Double-Stranded Zinc(II) Helicate via Narcissistic Self-Sorting

Diazene Chemistry: Metal-Free Models of N 2 Reduction Intermediates

Discrimination of the Enantiotopic Faces of Structurally Unbiased Carbenium Ions Employing a Cyclohexadiene‐Based Chiral Hydride Source

Donor-acceptor interactions between cyclic trinuclear pyridinate gold(i)-complexes and electron-poor guests: nature and energetics of guest-binding and templating on graphite.

Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A

Efficient Calculation of Small Molecule Binding in Metal–Organic Frameworks and Porous Organic Cages

Efficient Computation of Free Energy Contributions for Association Reactions of Large Molecules

Electron-deficient cyclopropenium cations as Lewis acids in FLP chemistry

Electrophilic Formylation of Arenes by Silylium Ion Mediated Activation of Carbon Monoxide

Elektrophile Formylierung von Aromaten durch silyliumionvermittelte Aktivierung von Kohlenmonoxid

Exhaustively Trichlorosilylated C1 and C2 Building Blocks: Beyond the Müller-Rochow Direct Process

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory

Extension and evaluation of the D4 London-dispersion model for periodic systems

Extension of the D3 dispersion coefficient model

Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene

Fast Quantum Chemical Simulations of Infrared Spectra of Organic Compounds with the B97-3c Composite Method

Fast and Reasonable Geometry Optimization of Lanthanoid Complexes with an Extended Tight Binding Quantum Chemical Method

Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies

Folding of unstructured peptoids and formation of hetero-bimetallic peptoid complexes upon side-chain-to-metal coordination.

Formation of macrocyclic ring systems by carbonylation of trifunctional P/B/B frustrated Lewis pairs.

Frustrated Lewis Pair Catalyzed Hydrogenation of Amides: Halides as Active Lewis Base in the Metal-Free Hydrogen Activation

Frustrated Lewis pair catalyzed hydrodehalogenation of benzyl-halides

Full Selectivity Control in Cobalt(III)-Catalyzed C-H Alkylations by Switching of the C-H Activation Mechanism

Full Selectivity Control in Cobalt(III)-Catalyzed C−H Alkylations by Switching of the C−H Activation Mechanism

Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra.

GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host-Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions.

High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra

Hydrocarbon Macrocycle Conformer Ensembles and <sup>13</sup>C‐NMR Spectra

Influencing the Self-Sorting Behavior of [2.2]Paracyclophane-Based Ligands by Introducing Isostructural Binding Motifs

Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers.

Isolation and Computational Studies of a Series of Terphenyl Substituted Diplumbynes with Ligand Dependent Lead-Lead Multiple-Bonding Character

Lithium Dicyclohexylamide in Transition-Metal-Free Fischer-Tropsch Chemistry

London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact

Mild Cobalt(III)-Catalyzed Allylative C-F/C-H Functionalizations at Room Temperature

Modeling of spin-spin distance distributions for nitroxide labeled biomacromolecules

Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra

Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability

ONIOM meets <b><i>xtb</i></b>: efficient, accurate, and robust multi-layer simulations across the periodic table

On the hydrogen activation by frustrated Lewis pairs in the solid state: benchmark studies and theoretical insights

Oxidation Under Reductive Conditions: From Benzylic Ethers to Acetals with Perfect Atom‐Economy by Titanocene(III) Catalysis

Phosphino‐Phosphination Reactions: Frustrated Lewis Pair Reactivity of Phosphino‐Phosphonium Cations with Alkynes

Phosphino‐Phosphination Reactions: Frustrated Lewis Pair Reactivity of Phosphino‐Phosphonium Cations with Alkynes

Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules

Raising the Bar in Aromatic Donor-Acceptor Interactions with Cyclic Trinuclear Gold(I) Complexes as Strong π-Donors

Reactions of Diethylazo‐Dicarboxylate with Frustrated Lewis Pairs

Reactions of Frustrated Lewis Pairs with Chloro-Diazirines: Cleavage of N=N Double Bonds

Reactions of Frustrated Lewis Pairs with Chloro‐Diazirines: Cleavage of N=N Double Bonds

Reactions of a Dilithiomethane with CO and N 2 O: An Avenue to an Anionic Ketene and a Hexafunctionalized Benzene

Reactions of a Dilithiomethane with CO and N 2 O: An Avenue to an Anionic Ketene and a Hexafunctionalized Benzene

Reactivity of frustrated Lewis pairs with BOC protected diazocarboxylates: FLP capture of diazene