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List of works by Stefan Grimme

"Mindless" DFT Benchmarking

scientific article published on 04 March 2009

1,1-Hydroboration and a Borane Adduct of Diphenyldiazomethane: A Potential Prelude to FLP-N2 Chemistry

scientific article published on 6 November 2017

1,1-Hydroboration and a Borane Adduct of Diphenyldiazomethane: A Potential Prelude to FLP-N2 Chemistry

A DFT-D study of structural and energetic properties of TiO2 modifications

scientific article published on 03 October 2012

A Frustrated Phosphane-Borane Lewis Pair and Hydrogen: A Kinetics Study

scientific article published on 29 June 2016

A Frustrated and Confused Lewis Pair

scientific article published on 13 October 2016

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals.

scientific article published on 19 November 2009

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

A Primary Acyl Phosphine Stabilized by a Phosphonium Ylide

A Primary Acyl Phosphine Stabilized by a Phosphonium Ylide

scientific article published on 13 July 2021

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 computationally efficient double hybrid density functional based on the random phase approximation

scientific article published on 22 December 2015

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

scientific article published in April 2010

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 geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.

scientific article published in April 2012

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

A multi-scale approach to characterize pure CH4, CF4, and CH4/CF4 mixtures

scientific article published on 01 April 2015

A practicable real-space measure and visualization of static electron-correlation effects

scientific article

A radical tandem reaction with homolytic cleavage of a Ti-O bond

scientific article published on 01 August 2003

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

scientific article published on 07 March 2011

Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB).

scientific article published on 8 May 2014

Accurate Theoretical Description of the (1)La and (1)Lb Excited States in Acenes Using the All Order Constricted Variational Density Functional Theory Method and the Local Density Approximation

scientific article published on 26 September 2012

Accurate theoretical chemistry with coupled pair models

scientific article

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

Amide-Substituted Titanocenes in Hydrogen-Atom Transfer Catalysis

scientific article published on 04 December 2015

An Octanuclear Metallosupramolecular Cage Designed To Exhibit Spin-Crossover Behavior

scientific article published on 30 March 2017

Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2.

scientific article

Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications

scientific article

Application of time-dependent density functional theory and optical spectroscopy toward the rational design of novel 3,4,5-triaryl-1-R-1,2-diphospholes

scientific article published on 25 July 2013

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

Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics

article by Frank Neese et al published 10 November 2009 in Journal of Chemical Theory and Computation

Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

article

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

BNB-Doped Phenalenyls: Modular Synthesis, Optoelectronic Properties, and One-Electron Reduction

scientific article published on 28 May 2020

Benchmark Study of Electrochemical Redox Potentials Calculated with Semi-empirical and DFT Methods

scientific article published on 07 August 2020

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

scientific article published in 2022

Benchmark study of the performance of density functional theory for bond activations with (ni,pd)-based transition-metal catalysts

scientific article published on 3 June 2013

Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs

scientific article published on March 2015

Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

scientific article published on 23 November 2011

Benzenium-ethene complex: a fundamental problem for standard second-order Møller-Plesset theory

scientific article published in April 2009

Benzimidazolylquinoxalines: novel fluorophores with tuneable sensitivity to solvent effects

scientific article published on 13 February 2017

Biomimetic carbene-catalyzed oxidations of aldehydes using TEMPO.

scientific article

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

Blind Prediction of Binding Affinities for Charged Supramolecular Host–Guest Systems: Achievements and Shortcomings of DFT-D3

scientific article published on 17 March 2014

Borane-Catalyzed Synthesis of Quinolines Bearing Tetrasubstituted Stereocenters by Hydride Abstraction-Induced Electrocyclization

scientific article published on 05 October 2018

Borane‐Catalyzed Hydrogenation of Tertiary Amides Activated by Oxalyl Chloride: DFT Mechanistic Insights

scholarly article

Building up Strain in One Step: Synthesis of an Edge-Fused Double Silacyclobutene from an Extensively Trichlorosilylated Butadiene Dianion

scientific article published on 02 June 2020

C-F Bond Activation by Silylium Cation/Phosphine Frustrated Lewis Pairs: Mono-Hydrodefluorination of PhCF3 , PhCF2 H and Ph2 CF2.

scientific article published on 8 November 2017

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

CO2 and Formate Complexes of Phosphine/Borane Frustrated Lewis Pairs ⬇️

scientific article published on August 22, 2011

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

Calculation of conformational energies and optical rotation of the most simple chiral alkane

scientific article published in September 2008

Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theory

scientific article

Capture of NO by a Frustrated Lewis Pair: a new type of persistent N-oxyl radical

scientific article published on 01 July 2011

Carbonylation reactions of intramolecular vicinal frustrated phosphane/borane Lewis pairs.

scientific article published on 18 November 2013

Catalytic Abilities of [(C6F5)2BR] (R=NC4H4 and NC4H8) deduced from experimental and theoretical charge-density investigations

scientific article published in January 2009

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

scientific article published on 23 October 2019

Catalytic Ketone Hydrodeoxygenation Mediated by Highly Electrophilic Phosphonium Cations

scientific article published on 01 June 2015

Cation−Cation “Attraction”: When London Dispersion Attraction Wins over Coulomb Repulsion ⬇️

scientific article published on February 10, 2011

Co-C Bond Dissociation Energies in Cobalamin Derivatives and Dispersion Effects: Anomaly or Just Challenging?

scientific article published on March 2015

Combinations of Ethers and B(C6F5)3 Function as Hydrogenation Catalysts ⬇️

scientific article published on June 14, 2013

Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds ⬇️

scientific article published on May 19, 2011

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 <sup>29</sup>Si NMR Chemical Shifts

scientific article published on 15 December 2020

Comprehensive Benchmark of Association (Free) Energies of Realistic Host-Guest Complexes

scientific article published on 01 August 2015

Comprehensive Experimental and Theoretical Studies of Configurationally Labile Epimeric Diamine Complexes of α-Lithiated Benzyl Carbamates

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

scientific article published on 22 March 2018

Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals

scientific article published on 23 March 2009

Computational study of the rate constants and free energies of intramolecular radical addition to substituted anilines

scientific article published on 8 August 2013

Configurationally Labile Enantioenriched Lithiated 3-Arylprop-2-enyl Carbamates: Joint Experimental and Quantum Chemical Investigations on the Equilibrium of Epimers ⬇️

scientific article published on August 20, 2010

Conformational Energy Benchmark for Longer n-Alkane Chains

scientific article published in 2022

Consistent structures and interactions by density functional theory with small atomic orbital basis sets.

scientific article published on August 2015

Cooperative Ge-N Bond activation in aluminium-functionalised aminogermanes and spontaneous imine elimination via an intermediate germyl cation

scientific article published on 17 December 2014

Cooperativity in noncovalent interactions of biologically relevant molecules

scientific article published on 27 July 2009

Corrected small basis set Hartree‐Fock method for large systems ⬇️

scientific article published on May 14, 2013

Correction to Comprehensive Benchmark of Association (Free) Energies of Realistic Host-Guest Complexes

scientific article published on 2 November 2015

Correction to Ring-Expanded Bicyclic β-Lactams: A Structure–Chiroptical Properties Relationship Investigation by Experiment and Calculations

scholarly article published in Journal of Organic Chemistry

Coupling of Carbon Monoxide with Nitrogen Monoxide at a Frustrated Lewis Pair Template

scientific article published on 22 June 2016

Cover Feature: Fluorination/Dearomatization of C 6 F 5 Groups: An FLP Route to an Electrophilic Borane and Non‐Coordinating Anions (Chem. Eur. J. 43/2024)

scientific article published on 15 July 2024

Cyclic Amine/Borane Lewis Pairs by the Reaction of N,N-Diallylaniline with Lancaster's H2 B-C6 F5 Reagent

scientific article published on 24 March 2016

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

Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules

scientific article published on 01 December 2006

Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules

scientific article published on 26 January 2007

Design, Synthesis, EPR-Studies and Conformational Bias of Novel Spin-Labeled DCC-Analogues for the Highly Regioselective Labeling of Aliphatic and Aromatic Carboxylic Acids.

scientific article

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

Direct assignment of enantiofacial discrimination on single heterocyclic substrates by self-induced CD.

scientific article published in March 2005

Direct synthesis of a geminal zwitterionic phosphonium/hydridoborate system--developing an alternative tool for generating frustrated Lewis pair hydrogen activation systems

scientific article published on 23 April 2015

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

scientific article published in 2023

Dispersion corrected hartree-fock and density functional theory for organic crystal structure prediction

scientific article published in January 2014

Dispersion-Corrected Density Functional Theory for Aromatic Interactions in Complex Systems ⬇️

scientific article published on June 15, 2012

Dispersion-Corrected Mean-Field Electronic Structure Methods

scientific article published on 14 April 2016

Dispersion-driven conformational isomerism in σ-bonded dimers of larger acenes

scientific article published on 23 August 2013

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

Double FLP-Alkyne Exchange Reactions: A Facile Route to Te/B Heterocycles

scientific article published on 12 October 2015

Double-Hybrid Density Functionals Provide a Balanced Description of Excited1Laand1LbStates in Polycyclic Aromatic Hydrocarbons

scientific article published on 02 September 2011

Double-hybrid density functional theory for excited electronic states of molecules

Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

scientific article published on 29 May 2007

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

scientific article published on 23 March 2020

Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet–Triplet Emitters for Organic Light-Emitting Diodes

Effect of the damping function in dispersion corrected density functional theory

scientific article published in March 2011

Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase ⬇️

scientific article published on August 21, 2013

Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study

scientific article published on 11 May 2010

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

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

scientific article published on 23 December 2010

Electric field induced activation of H2—Can DFT do the job? ⬇️

scientific article published on September 23, 2010

Electron-deficient cyclopropenium cations as Lewis acids in FLP chemistry

scientific article published in 2023

Electronic Circular Dichroism of [16]Helicene With Simplified TD-DFT: Beyond the Single Structure Approach.

scientific article published on 12 April 2016

Electronic circular dichroism of highly conjugated π-systems: breakdown of the Tamm-Dancoff/configuration interaction singles approximation

scientific article published on 6 April 2015

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

scientific article published on 30 May 2018

Electrophilic Phosphonium Cation-Mediated Phosphane Oxide Reduction Using Oxalyl Chloride and Hydrogen

scientific article published on 17 October 2018

Elektrophile Formylierung von Aromaten durch silyliumionvermittelte Aktivierung von Kohlenmonoxid

Elucidation of the mechanism of titanocene-mediated epoxide opening by a combined experimental and theoretical approach

scientific article published on 01 March 2006

Enamine/butadienylborane cycloaddition in the frustrated Lewis pair regime

scientific article published on 02 September 2015

Enantiomerically pure [M(6)L(12)] or [M(12)L(24)] polyhedra from flexible bis(pyridine) ligands

scientific article published on 22 January 2014

Enantiomerically pure trinuclear helicates via diastereoselective self-assembly and characterization of their redox chemistry

scientific article published on 05 August 2014

Enantioselective helical folding inside a self-assembled, cylindrical capsule

scientific article published on 05 February 2010

Enantioselective nitroso-Diels-Alder reaction and its application for the synthesis of (-)-peracetylated conduramine A-1.

scientific article published in September 2009

Estimation of the kinetic acidity from substrate conformation--stereochemical course of the deprotonation of cyclohexenyl carbamates

scientific article published on 01 January 2007

Evidence for a rapid degenerate hetero-Cope-type rearrangement in [Cp*W(S)2S-CH2-CH=CH2].

scientific article published in December 2009

Excited states using the simplified Tamm-Dancoff-Approach for range-separated hybrid density functionals: development and application

scientific article published in July 2014

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

scientific article published on 23 July 2018

Experimental and theoretical investigations of the self-association of oxaliplatin.

scientific article

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

Exploration of the Solid-State Sorption Properties of Shape-persistent Macrocyclic Nanocarbons as Bulk Materials and Small Aggregates

scientific article published on 11 April 2020

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

Exploring the limits of frustrated Lewis pair chemistry with alkynes: detection of a system that favors 1,1-carboboration over cooperative 1,2-P/B-addition

scientific article published on October 2010

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

FLP reduction and hydroboration of phenanthrene o-iminoquinones and α-diimines.

scientific article

Facile Synthesis of Cyanide and Isocyanides from CO

Facile Synthesis of Cyanide and Isocyanides from CO

scientific article published on 24 June 2021

Facile carbon monoxide reduction at intramolecular frustrated phosphane/borane Lewis pair templates

scientific article published on 15 January 2013

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 Accurate Quantum Chemical Modeling of Infrared Spectra of Condensed-Phase Systems

scientific article published on 07 July 2020

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

Five-membered metallacyclic allenoids: synthesis and structure of remarkably stable strongly distorted cyclic allene derivatives

scientific article

Five-membered zirconacycloallenoids: synthesis and characterization of members of a unique class of internally metal-stabilized bent allenoid compounds

scientific article published in February 2009

Flexible Phenanthracene Nanotubes for Explosive Detection

scholarly article

Fluorination/Dearomatization of C 6 F 5 Groups: An FLP Route to an Electrophilic Borane and Non‐Coordinating Anions

scientific article published on 19 June 2024

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 cyclic allenes and cumulenes by cooperative addition of frustrated Lewis pairs to conjugated enynes and diynes

scientific article published on 01 March 2010

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

scientific article published on 14 December 2017

From Additivity to Cooperativity in Chemistry: Can Cooperativity Be Measured?

scientific article published on 22 November 2016

Frustrated Lewis Pair Catalyzed Dehydrogenative Oxidation of Indolines and Other Heterocycles

scientific article published on 5 September 2016

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 Cycloisomerization of 1,5-Enynes via a 5-endo-dig Cyclization/Protodeborylation Sequence

scientific article published on 03 March 2016

Frustrated Lewis pair addition to conjugated diynes: formation of zwitterionic 1,2,3-butatriene derivatives

scientific article published on 31 May 2012

Frustrated Lewis pair catalyzed hydrodehalogenation of benzyl-halides

scientific article published in 2022

Frustrated Lewis pair modification by 1,1-carboboration: disclosure of a phosphine oxide triggered nitrogen monoxide addition to an intramolecular P/B frustrated Lewis pair

scientific article published on 16 June 2014

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

Fully ab initio protein-ligand interaction energies with dispersion corrected density functional theory

scientific article published on 09 May 2012

Functional Mechanically Interlocked Molecules: Asymmetric Organocatalysis with a Catenated Bifunctional Brønsted Acid

scientific article published in 2017

Functional Mechanically Interlocked Molecules: Asymmetric Organocatalysis with a Catenated Bifunctional Brønsted Acid.

scientific article published on 2 June 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

Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations

scientific article published on 13 September 2013

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

Halogen bonded supramolecular capsules: a challenging test case for quantum chemical methods

scientific article

Heterobifunctional Rotaxanes for Asymmetric Catalysis

scientific article published on 16 January 2020

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

scientific article published in 2021

Highly Active Titanocene Catalysts for Epoxide Hydrosilylation: Synthesis, Theory, Kinetics, EPR Spectroscopy

scientific article

Highly Asymmetric NHC-Catalyzed Hydroacylation of Unactivated Alkenes

Highly strained phenylene bicyclophanes

scientific article published on 25 September 2013

Homolytic substitution at phosphorus for the synthesis of alkyl and aryl phosphanes

scientific article published on 01 January 2007

How to Compute Isomerization Energies of Organic Molecules with Quantum Chemical Methods

article

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

scientific article published in 2022

Hydrosilylation of ketones, imines and nitriles catalysed by electrophilic phosphonium cations: functional group selectivity and mechanistic considerations

scientific article published on 10 March 2015

Identification of thiazolidinones spiro-fused to indolin-2-ones as potent and selective inhibitors of the Mycobacterium tuberculosis protein tyrosine phosphatase B.

scientific article published on August 2010

Implementation of nuclear gradients of range-separated hybrid density functionals and benchmarking on rotational constants for organic molecules

scientific article published on 13 June 2014

Importance of London dispersion effects for the packing of molecular crystals: a case study for intramolecular stacking in a bis-thiophene derivative

scientific article published on 5 July 2010

Inclusion complexes of buckycatcher with C(60) and C(70).

scientific article published in June 2010

Indirect "no-bond" ³¹P···³¹P spin-spin couplings in P,P-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations

scientific article published on 14 March 2014

Indirect synthesis of a pair of formal methane activation products at a phosphane/borane frustrated Lewis pair

scientific article published on 01 December 2016

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

scientific article published on 19 February 2020

Intermolecular Redox-Neutral Amine C-H Functionalization Induced by the Strong Boron Lewis Acid B(C6 F5 )3 in the Frustrated Lewis Pair Regime.

scientific article published on 6 February 2017

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

scientific article published on 17 October 2017

Investigating inclusion complexes using quantum chemical methods.

scientific article published on 27 January 2012

Investigation of the complexation behaviour and catalysis of IBiox-[(−)-menthyl]·HOTf

Is spin-component scaled second-order Møller-Plesset perturbation theory an appropriate method for the study of noncovalent interactions in molecules?

scientific article published on 17 May 2007

Is the [9]annulene cation a Möbius annulene?

scientific article published in January 2009

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

Latest developments and applications of double-hybrid density functionals.

scientific article published on 26 March 2008

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

Low-Cost Quantum Chemical Methods for Noncovalent Interactions

scientific article published in December 2014

Mechanism of titanocene-mediated epoxide opening through homolytic substitution

scientific article published on 01 February 2007

Mechanistic studies on the Pd-catalyzed direct C-H arylation of 2-substituted thiophene derivatives with arylpalladium bipyridyl complexes

scientific article published on 14 February 2012

Mechanistic study of the titanocene(III)-catalyzed radical arylation of epoxides

scientific article published on 28 October 2014

Metal-Free Aromatic Hydrogenation: Aniline to Cyclohexyl-amine Derivatives ⬇️

scientific article published on February 21, 2012

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

scientific article

Modeling Transition Metal Reactions with Range-Separated Functionals

scientific article published on 2 April 2013

Modeling of spin-spin distance distributions for nitroxide labeled biomacromolecules

scientific article published on 01 November 2020

Mono- and dinuclear molybdenum complexes with sterically demanding cycloheptatrienyl ligands

scientific article published on 12 January 2004

N,N-addition of frustrated Lewis pairs to nitric oxide: an easy entry to a unique family of aminoxyl radicals.

scientific article

NHC catalyzed oxidations of aldehydes to esters: chemoselective acylation of alcohols in presence of amines

scientific article published on 01 February 2010

Natural product–inspired cascade synthesis yields modulators of centrosome integrity

Neue Einblicke in den Mechanismus der Diwasserstoff-Aktivierung durch frustrierte Lewis-Paare

New insights into frustrated Lewis pairs: structural investigations of intramolecular phosphane-borane adducts by using modern solid-state NMR techniques and DFT calculations

scientific article published on 21 February 2012

Nitrile insertion into a boryl-substituted five-membered zirconacycloallenoid: unexpected formation of a zwitterionic boratirane product

scientific article published on 07 October 2009

Noncovalent metal-metal interactions: the crucial role of london dispersion in a bimetallic indenyl system.

scientific article published in October 2009

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

scientific article published in 2023

Oligoethylene chains terminated by ferrocenyl end groups: synthesis, structural properties, and two-dimensional self-assembly on surfaces

scientific article published on 01 February 2006

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

scientific article

On the importance of the dispersion energy for the thermodynamic stability of molecules

scientific article published on 28 March 2011

One Product, Two Pathways: Initially Divergent Radical Reactions Reconverge To Form a Single Product in High Yield ⬇️

scientific article published on September 19, 2011

Open-Shell First-Row Transition-Metal Polyhydride Complexes Based on thefac-[RuH3(PR3)3]−Building Block

scholarly article by Markus Plois et al published 3 December 2012 in Angewandte Chemie International Edition

Optimization and Basis-Set Dependence of a Restricted-Open-Shell Form of B2-PLYP Double-Hybrid Density Functional Theory

Ox-SLIM: Synthesis of and Site-Specific Labelling with a Highly Hydrophilic Trityl Spin Label

scientific article published on 06 January 2021

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

scientific article published in 2021

Oxidizing under Reductive Conditions: From Benzylic Ethers to Acetals with Perfect Atom-Economy by Titanocene(III)-Catalysis

scientific article published on 27 November 2020

Performance of Non-Local and Atom-Pairwise Dispersion Corrections to DFT for Structural Parameters of Molecules with Noncovalent Interactions

scientific article published on 26 October 2012

Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions

scientific article published on 25 October 2011

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

scientific article published on 18 September 2023

Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods

scientific article published on 15 August 2011

Quantification of Non-covalent Interactions in Azide-Pnictogen, -Chalcogen, and -Halogen Contacts

scientific article published on 20 October 2020

Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures

scientific article published on 10 April 2020

Quantum Chemical Dissection of the Shortest P=O⋅⋅⋅I Halogen Bond: The Decisive Role of Crystal Packing Effects.

scientific article

Quantum chemical benchmark study on 46 RNA backbone families using a dinucleotide unit.

scientific article published on 15 September 2015

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

scientific article published on 5 May 2017

Quantum chemical investigation of exciton coupling: super-molecular calculations of a merocyanine dimer aggregate

scientific article published in December 2008

Radical transfer hydroamination with aminated cyclohexadienes using polarity reversal catalysis: scope and limitations

scientific article published on 20 March 2007

Radical‐Transfer Hydroamination of Olefins with N‐Aminated Dihydropyridines ⬇️

scientific article published on 07 March 2011

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

Rapid Dihydrogen Cleavage by Persistent Nitroxide Radicals under Frustrated Lewis Pair Conditions

scientific article published on 18 May 2016

Rapid intramolecular heterolytic dihydrogen activation by a four-membered heterocyclic phosphane-borane adduct

scientific article published on 02 October 2007

Reaction of Aminodihydropentalenes with HB(C6F5)2: The Crucial Role of Dihydrogen Elimination ⬇️

scientific article published on February 18, 2011

Reaction of Frustrated Lewis Pairs with Conjugated Ynones‐Selective Hydrogenation of the Carbon–Carbon Triple Bond ⬇️

scientific article published on June 16, 2011

Reaction of a bridged frustrated Lewis pair with nitric oxide: a kinetics study.

scientific article published on 26 December 2013

Reactions of Boron-Derived Radicals with Nucleophiles

scientific article published on 27 December 2016

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

Reactions of an intramolecular frustrated Lewis pair with unsaturated substrates: evidence for a concerted olefin addition reaction

scientific article published in September 2009

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

Reduktion von Phosphanoxiden mit Oxalylchlorid und Wasserstoff, vermittelt durch ein elektrophiles Phosphoniumkation

scholarly article

Relative stability of different DNA guanine quadruplex stem topologies derived using large-scale quantum-chemical computations

scientific article published on 19 June 2013

Reversible Metal-Free Carbon Dioxide Binding by Frustrated Lewis Pairs

scientific article published on 01 January 2009

Reversible formylborane/SO2 coupling at a frustrated Lewis pair framework

scientific article

Ring-Expanded Bicyclic β-Lactams: A Structure−Chiroptical Properties Relationship Investigation by Experiment and Calculations

scientific article published on 25 March 2011

Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

scientific article published on 29 June 2021

Robust atomistic modeling of materials, organometallic and biochemical systems

scientific article published on 28 April 2020

S(vi) Lewis acids: fluorosulfoxonium cations

scientific article published on 01 October 2016

S<sub>N</sub>2 Reactions at Tertiary Carbon Centers in Epoxides

scientific article published in 2017

SN 2 Reactions at Tertiary Carbon Centers in Epoxides

scientific article published on 18 July 2017

Screened exchange hybrid density functional for accurate and efficient structures and interaction energies

scientific article published on 31 May 2016

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 CO<sub>2</sub> in the Presence of Silylhalides

scientific article published in 2021

Selective Oxidation of an Active Intramolecular Amine/Borane Frustrated Lewis Pair with Dioxygen

scientific article published on 23 March 2016

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

scientific article published on 28 February 2020

Sensory Perception of non-Deuterated and Deuterated Organic Compounds

scientific article published on 15 October 2020

Simple and complex lattices of N-alkyl fatty acid amides on a highly oriented pyrolytic graphite surface

scientific article published in February 2005

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

Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources

scientific article

Solid state NMR studies and chemical shift calculations of a gold(I) complex with a diphosphacyclobutadiene cobaltate sandwich anion

scientific article published on 26 March 2013

Solid state frustrated Lewis pair chemistry.

scientific article

Solvation and stabilization of palladium nanoparticles in phosphonium-based ionic liquids: a combined infrared spectroscopic and density functional theory study

scientific article published on 27 August 2014

Spin crossover in Fe(II) and Co(II) complexes with the same click-derived tripodal ligand

scientific article published on 4 August 2014

Spin-component scaled second-order Møller–Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies

article

Spin-component-scaled electron correlation methods

Splitting of dihydrogen by five-membered zirconacycloallenoids: a novel pathway to conjugated diene zirconocene complexes

scientific article published on 08 October 2012

Stable Borocyclic Radicals via Frustrated Lewis Pair Hydrogenations

scientific article published on 4 February 2016

Stereo-electronic interaction in complex molecules: cyclopropyl conjugation with Lewis acidic centres across connecting carbon-carbon triple bonds

scientific article published on 08 August 2006

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 Features of [(CpPPh2AuCl)2ZrCl2]: exploring the limits of aurophilic interactions

scientific article published on 01 April 2008

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

scientific article published on 09 June 2019

Structural characterization of phosphorus-based networks and clusters: 31P MAS NMR spectroscopy and magnetic shielding calculations on Hittorf's phosphorus

scientific article

Structural importance of secondary interactions in molecules: origin of unconventional conformations of phosphine-borane adducts

scientific article published on 01 January 2008

Structural isomers of C20 revisited: the cage and bowl are almost isoenergetic

scientific article published on 01 February 2002

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

Structures and interaction energies of stacked graphene-nucleobase complexes

scientific article published on 5 March 2008

Substituent effects and supramolecular interactions of titanocene(III) chloride: implications for catalysis in single electron steps

scientific article published on 15 January 2014

Synthesis and Comprehensive Structural and Chiroptical Characterization of Enones Derived from (-)-α-Santonin by Experiment and Theory

scientific article published on 12 May 2016

Synthesis and Dynamics of Nanosized Phenylene-Ethynylene-Butadiynylene Rotaxanes and the Role of Shape Persistence

scientific article published on 2 February 2016

Synthesis and Rearrangement of P-Nitroxyl-Substituted P(III) and P(V) Phosphanes: A Combined Experimental and Theoretical Case Study

scientific article published on 10 June 2016

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

Synthesis of enantioenriched 5-alkylidene-2-cyclopentenones from chiral allenyl carbamates: generation of a chiral lithium allenolate and allylic activation for a conrotatory 4pi-electrocyclization

scientific article published in May 2002

Synthesis, chiral resolution, and absolute configuration of dissymmetric 4,15-difunctionalized [2.2]paracyclophanes

scientific article published on 07 July 2014

System-dependent dispersion coefficients for the DFT-D3 treatment of adsorption processes on ionic surfaces

scientific article published on 19 October 2011

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

Targeted ferromagnetic coupling in a trinuclear copperII complex: analysis of the St = 3/2 spin ground state

scientific article

The "catalytic nitrosyl effect": NO bending boosting the efficiency of rhenium based alkene hydrogenations

scientific article

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 Lithium–Thiophene Riddle Revisited ⬇️

scientific article published on September 26, 2011

The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited

scientific article published on 01 February 2010

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

scientific article published on 11 May 2022

The Varied Frustrated Lewis Pair Reactivity of the Germylene Phosphaketene (CH{(CMe)(2,6‐ i Pr 2 C 6 H 3 N)} 2 )GePCO

scientific article published on 24 March 2022

The crucial role of dispersion in the cohesion of nonbridged binuclear Os --> Cr and Os --> W adducts

scientific article published on 01 March 2010

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

The inhibition of iridium-promoted water oxidation catalysis (WOC) by cucurbit[n]urils

scientific article published on 01 October 2012

The thermochemistry of london dispersion-driven transition metal reactions: getting the 'right answer for the right reason'.

scientific article published on 4 September 2014

Theoretical Study of the Stacking Behavior of Selected Polycondensed Aromatic Hydrocarbons with Various Symmetries ⬇️

scientific article published on January 9, 2013

Theoretical analysis of cooperative effects of small molecule activation by frustrated Lewis pairs ⬇️

scientific article published on May 18, 2012

Theoretical study on conformational energies of transition metal complexes

scientific article published on 18 December 2020

Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost

scientific article published on 7 March 2008

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

scientific article published in 2019

Titanocene-Catalyzed Radical Opening of N-Acylated Aziridines

scientific article published on 18 August 2017

Titanocene‐Catalyzed Radical Opening of N‐Acylated Aziridines

scientific article published in 2017

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

scientific article published in 2021

Towards Reagents for Bimetallic Activation Reactions: Polyhydride Complexes with Ru2H3, Ru2ZnH6, and Cu2Ru2H6Cores

Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects

scientific article published on 01 September 2006

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

Trapping Experiments on a Trichlorosilanide Anion: a Key Intermediate of Halogenosilane Chemistry

scientific article

Trinuclear copper complexes with triplesalen ligands: geometric and electronic effects on ferromagnetic coupling via the spin-polarization mechanism

scientific article published in January 2007

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB).

scientific article published on August 2016

Unidirectional Molecular Stacking of Tribenzotriquinacenes in the Solid State: A Combined X‐ray and Theoretical Study ⬇️

scientific article published on June 13, 2013

Unusual mass spectrometric dissociation pathway of protonated isoquinoline-3-carboxamides due to multiple reversible water adduct formation in the gas phase

scientific article published on 7 August 2009

Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics

scientific article

When do interacting atoms form a chemical bond? Spectroscopic measurements and theoretical analyses of dideuteriophenanthrene

scientific article published in January 2009

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

Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

article

trans-cis C-Pd-C rearrangement in hemichelates

scientific article published on 01 June 2017

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