Stefan Grimme
0000-0002-5844-4371
39 papers found
Refreshing results…
Extension and evaluation of the D4 London-dispersion model for periodic systems
Katalytische Difunktionalisierung von nichtaktivierten Alkenen mit reaktionsträgem Hexamethyldisilan durch Neubildung von Silyliumionen
Catalytic Difunctionalization of Unactivated Alkenes with Unreactive Hexamethyldisilane through Regeneration of Silylium Ions
Isolation and Computational Studies of a Series of Terphenyl Substituted Diplumbynes with Ligand Dependent Lead–Lead Multiple-Bonding Character
A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals
A generally applicable atomic-charge dependent London dispersion correction
GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability
B97-3c: A revised low-cost variant of the B97-D density functional method
A general intermolecular force field based on tight-binding quantum chemical calculations
Vollautomatisierte quantenchemische Berechnung von Spin-Spin- gekoppelten magnetischen Kernspinresonanzspektren
Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation
Extension of the D3 dispersion coefficient model
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)
Towards full Quantum-Mechanics-based Protein-Ligand Binding Affinities
Comprehensive theoretical study of all 1812 C60 isomers
Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules
trans–cis C–Pd–C rearrangement in hemichelates
Why Does the Intramolecular Trimethylene-Bridged Frustrated Lewis Pair Mes2 PCH2 CH2 CH2 B(C6 F5 )2 Not Activate Dihydrogen?
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