Stefan Grimme
Grimme, Stefan
VIAF ID: 664127 (Personal)
Permalink: http://viaf.org/viaf/664127
Preferred Forms
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- 100 1 _ ‡a Grimme, Stefan
- 100 0 _ ‡a Stefan Grimme
4xx's: Alternate Name Forms (10)
5xx's: Related Names (2)
Works
Title | Sources |
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Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions | |
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. | |
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 | |
Building up strain in one step: synthesis of an edge-fused double silacyclobutene from an extensively trichlorosilylated butadiene dianion | |
C–F/C–H Functionalization by Manganese(I) Catalysis: Expedient (Per)Fluoro-Allylations and Alkenylations | |
Calculation of absolute molecular entropies and heat capacities made simple | |
Catalytic Difunctionalization of Unactivated Alkenes with Unreactive Hexamethyldisilane through Regeneration of Silylium Ions | |
Chiral dibenzopentalene‐based conjugated nanohoops through stereoselective synthesis | |
The Chiral Trimer and a Metastable Chiral Dimer of Achiral Hexafluoroisopropanol: A Multi-Messenger Study | |
CO-Reduction Chemistry: Reaction of a CO-Derived Formylhydridoborate with Carbon Monoxide, with Carbon Dioxide, and with Dihydrogen. | |
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 <i>n</i>-Alkane Chains | |
DFT studies on molecular and electronic structures of cationic carbene complexes [L2(η5-C5H5)Fe=CR5]+ (L = CO, PH3, dhpe, PPh3; R = H, F, CH3) | |
Diastereoselective Self-Assembly of a Neutral Dinuclear Double-Stranded Zinc(II) Helicate via Narcissistic Self-Sorting. | |
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 | |
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 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 | |
Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies | |
The first microsolvation step for furans: New experiments and benchmarking strategies | |
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. | |
The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure. | |
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. | |
The furan microsolvation blind challenge for quantum chemical methods: First steps. | |
GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions | |
High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra | |
Hydrocarbon Macrocycle Conformer Ensembles and <sup>13</sup>C‐NMR Spectra | |
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. | |
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 | |
ONIOM meets <b><i>xtb</i></b>: efficient, accurate, and robust multi-layer simulations across the periodic table | |
Oxidation Under Reductive Conditions: From Benzylic Ethers to Acetals with Perfect Atom‐Economy by Titanocene(III) Catalysis | |
power of trichlorosilylation: isolable trisilylated allyl anions, allyl radicals, and allenyl anions | |
Probing a hydrogen‐π interaction involving a trapped water molecule in the solid state | |
Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules | |
Quantum Chemistry‐based Molecular Dynamics Simulations as a Tool for the Assignment of ESI‐MS/MS Spectra of Drug Molecules | |
Reduction of Phosphine Oxide by Using Chlorination Reagents and Dihydrogen: DFT Mechanistic Insights | |
Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods | |
Robust Atomistic Modeling of Large Molecules by Efficient Force-Field and Tight-Binding Methods | |
Selective Catalytic Frustrated Lewis Pair Hydrogenation of CO<sub>2</sub> in the Presence of Silylhalides | |
Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods | |
Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation | |
Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics | |
Solid state frustrated Lewis pair chemistry. | |
Stoichiometric and catalytic isomerization of alkenylboranes using bulky Lewis bases | |
Structural and Conformational Studies on Carboxamides of 5,6-Diaminouracils-Precursors of Biologically Active Xanthine Derivatives | |
Structure Optimisation of Large Transition-Metal Complexes with Extended Tight-Binding Methods | |
Synthesis of 1,3-Amino Alcohols by Hydroxy-Directed Aziridination and Aziridine Hydrosilylation | |
TEMPO-Mediated Catalysis of the Sterically Hindered Hydrogen Atom Transfer Reaction between (C5Ph5)Cr(CO)3H and a Trityl Radical | |
Theoretical study on conformational energies of transition metal complexes | |
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 | |
Titanocene‐Catalyzed [2+2] Cycloaddition of Bisenones and Comparison with Photoredox Catalysis and Established Methods | |
Towards full Quantum-Mechanics-based Protein-Ligand Binding Affinities. | |
Towards understanding solvation effects on the conformational entropy of non-rigid molecules | |
trans-cis C-Pd-C rearrangement in hemichelates | |
Untersuchung einer Wasserstoff‐π Wechselwirkung in einem eingeschlossenen Wassermolekül im Festkörper | |
Why Does the Intramolecular Trimethylene-Bridged Frustrated Lewis Pair Mes2 PCH2 CH2 CH2 B(C6 F5 )2 Not Activate Dihydrogen? |