about
Dispersion-Corrected Mean-Field Electronic Structure Methods.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).Electronic Circular Dichroism of [16]Helicene With Simplified TD-DFT: Beyond the Single Structure Approach.The thermochemistry of london dispersion-driven transition metal reactions: getting the 'right answer for the right reason'.Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB).Consistent structures and interactions by density functional theory with small atomic orbital basis sets.Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra.Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation.Benzimidazolylquinoxalines: novel fluorophores with tuneable sensitivity to solvent effects.A general intermolecular force field based on tight-binding quantum chemical calculations.Extension of the D3 dispersion coefficient model.Diastereoselective Self-Assembly of a Neutral Dinuclear Double-Stranded Zinc(II) Helicate via Narcissistic Self-Sorting.B97-3c: A revised low-cost variant of the B97-D density functional method.Electronic circular dichroism of highly conjugated π-systems: breakdown of the Tamm-Dancoff/configuration interaction singles approximation.An Octanuclear Metallosupramolecular Cage Designed To Exhibit Spin-Crossover Behavior.Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet–Triplet Emitters for Organic Light-Emitting DiodesEnantiotopos-Selective CH Oxygenation Catalyzed by a Supramolecular Ruthenium ComplexFrom attraction to repulsion: anion-π interactions between bromide and fluorinated phenyl groupsEnamine/butadienylborane cycloaddition in the frustrated Lewis pair regimeEnantiomerically pure [M(6)L(12)] or [M(12)L(24)] polyhedra from flexible bis(pyridine) ligandsDirect synthesis of a geminal zwitterionic phosphonium/hydridoborate system--developing an alternative tool for generating frustrated Lewis pair hydrogen activation systemsIndirect synthesis of a pair of formal methane activation products at a phosphane/borane frustrated Lewis pairSynthesis and Comprehensive Structural and Chiroptical Characterization of Enones Derived from (-)-α-Santonin by Experiment and TheoryA generally applicable atomic-charge dependent London dispersion correctionGFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion ContributionsA Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large DiradicalsTeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units
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description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Christoph Bannwarth
@ast
Christoph Bannwarth
@en
Christoph Bannwarth
@es
Christoph Bannwarth
@nl
Christoph Bannwarth
@sl
type
label
Christoph Bannwarth
@ast
Christoph Bannwarth
@en
Christoph Bannwarth
@es
Christoph Bannwarth
@nl
Christoph Bannwarth
@sl
prefLabel
Christoph Bannwarth
@ast
Christoph Bannwarth
@en
Christoph Bannwarth
@es
Christoph Bannwarth
@nl
Christoph Bannwarth
@sl
P106
P21
P31
P496
0000-0003-3242-496X