C. Bannwarth

发表

Extended tight‐binding quantum chemistry methods

C. Bannwarth, Eike Caldeweyher, S. Ehlert, 2020 .

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

C. Bannwarth, Andreas Hansen, S. Grimme, 2018, The Journal of chemical physics.

Non‐covalent Stabilization in Transition Metal Coordination and Organometallic Complexes

C. Bannwarth, Andreas Hansen, S. Grimme, 2016 .

The Thermochemistry of London Dispersion-Driven Transition Metal Reactions: Getting the ‘Right Answer for the Right Reason’

C. Bannwarth, Andreas Hansen, S. Grimme, 2014, ChemistryOpen.

Combinations of ethers and B(C6F5)3 function as hydrogenation catalysts.

C. Bannwarth, S. Grimme, D. Stephan, 2013, Angewandte Chemie.

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

C. Bannwarth, Eike Caldeweyher, Andreas Hansen, 2017, The Journal of chemical physics.

Dispersion-Corrected Mean-Field Electronic Structure Methods.

C. Bannwarth, Andreas Hansen, S. Grimme, 2016, Chemical reviews.

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

C. Bannwarth, Andreas Hansen, S. Grimme, 2015, The Journal of chemical physics.

Extension of the D3 dispersion coefficient model.

Stefan Grimme, Eike Caldeweyher, C. Bannwarth, 2017, The Journal of chemical physics.

A generally applicable atomic-charge dependent London dispersion correction.

C. Bannwarth, Eike Caldeweyher, S. Ehlert, 2019, The Journal of chemical physics.

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

Stefan Grimme, Sebastian Ehlert, C. Bannwarth, 2018, Journal of Chemical Theory and Computation.

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units.

Ivan S. Ufimtsev, Sara I L Kokkila-Schumacher, B. S. Fales, 2020, The Journal of chemical physics.

Extension of the element parameter set for ultra-fast excitation spectra calculation (sTDA-xTB)

C. Bannwarth, Jakob Seibert, S. Grimme, 2018, Molecular Physics.

Hole-hole Tamm-Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation.

T. Martínez, C. Bannwarth, E. Hohenstein, 2020, The Journal of chemical physics.

From attraction to repulsion: anion-π interactions between bromide and fluorinated phenyl groups.

K. Rissanen, C. Bannwarth, M. Albrecht, 2011, Chemical communications.

Photochemical Deracemization of Chiral Alkenes via Triplet Energy Transfer.

C. Bannwarth, T. Bach, S. Breitenlechner, 2022, Journal of the American Chemical Society.

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

C. Bannwarth, S. Ehlert, S. Grimme, 2018, Journal of chemical theory and computation.

A generally applicable atomic-charge dependent London dispersion correction.

C. Bannwarth, Eike Caldeweyher, S. Ehlert, 2018, The Journal of chemical physics.

Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods.

C. Bannwarth, Philipp Pracht, Christoph Bannwarth, 2022, Journal of chemical theory and computation.

Hole-hole Tamm-Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation.

T. Martínez, C. Bannwarth, E. Hohenstein, 2020, The Journal of chemical physics.

Enantiotopos-selective C-H oxygenation catalyzed by a supramolecular ruthenium complex.

C. Bannwarth, T. Bach, S. Huber, 2014, Angewandte Chemie.

Recent research directions in Fribourg: nuclear dynamics in resonances revealed by 2-dimensional EEL spectra, electron collisions with ionic liquids and electronic excitation of pyrimidine

C. Bannwarth, S. Grimme, M. Allan, 2016 .

Chiral Photochemistry of Achiral Molecules: The Emblematic Case of Stilbene and Stiff-Stilbene

T. Martínez, C. Bannwarth, U. Raucci, 2021 .

Catalytic deracemization of chiral allenes by sensitized excitation with visible light

C. Bannwarth, T. Bach, S. Huber, 2018, Nature.

A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules

Stefan Grimme, C. Bannwarth, S. Grimme, 2014 .

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

C. Bannwarth, S. Grimme, G. Erker, 2016, Dalton transactions.

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

K. Rissanen, C. Bannwarth, S. Grimme, 2014, Angewandte Chemie.

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

Stefan Grimme, C. Bannwarth, S. Grimme, 2016, The Journal of chemical physics.

Pyridyl Containing 1,5‐Diaza‐3,7‐diphosphacyclooctanes as Bridging Ligands for Dinuclear Copper(I) Complexes

C. Bannwarth, S. Grimme, S. Katsyuba, 2017 .

Benzimidazolylquinoxalines: novel fluorophores with tuneable sensitivity to solvent effects.

C. Bannwarth, S. Grimme, S. Katsyuba, 2017, Physical chemistry chemical physics : PCCP.

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

C. Bannwarth, S. Grimme, M. Masnyk, 2016, The Journal of organic chemistry.

Synthesis of novel pyridyl containing phospholanes and their polynuclear luminescent copper(i) complexes.

C. Bannwarth, S. Grimme, S. Katsyuba, 2016, Dalton transactions.

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

C. Bannwarth, S. Grimme, G. Erker, 2015, Organic & biomolecular chemistry.

Enamine/butadienylborane cycloaddition in the frustrated Lewis pair regime.

C. Bannwarth, S. Grimme, G. Erker, 2015, Organic & biomolecular chemistry.

The Association of Two “Frustrated” Lewis Pairs by State-of-the-Art Quantum Chemical Methods

C. Bannwarth, Andreas Hansen, S. Grimme, 2015 .

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

C. Bannwarth, S. Grimme, G. Schnakenburg, 2017, Chemistry.

An Octanuclear Metallosupramolecular Cage Designed To Exhibit Spin-Crossover Behavior.

Tanya K. Ronson, K. Rissanen, C. Bannwarth, 2017, Angewandte Chemie.

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).

Stefan Grimme, Philip Shushkov, C. Bannwarth, 2017, Journal of chemical theory and computation.

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

C. Bannwarth, Jakob Seibert, S. Grimme, 2017, Journal of the American Chemical Society.

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

F. Neese, C. Bannwarth, S. Grimme, 2016, The journal of physical chemistry letters.

Free electrons and ionic liquids: study of excited states by means of electron-energy loss spectroscopy and the density functional theory multireference configuration interaction method.

C. Bannwarth, S. Grimme, M. Allan, 2015, Physical chemistry chemical physics : PCCP.

Multifaceted View on the Mechanism of a Photochemical Deracemization Reaction.

C. Bannwarth, Philipp Pracht, R. Kutta, 2023, Journal of the American Chemical Society.

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

C. Bannwarth, S. Grimme, Christoph Bannwarth, 2015, The journal of physical chemistry. A.

A Simplified Spin-Flip Time-Dependent Density Functional Theory (SF-sTD-DFT) Approach for the Electronic Excitation Spectra of Very Large Diradicals.

C. Bannwarth, S. Grimme, Marc de Wergifosse, 2019, The journal of physical chemistry. A.

s T D A A Program Package to calculate Excited States via a simplified Tamm-Dancoff Approximation to TD-DFT Version 1 . 6 User Manual

C. Bannwarth, S. Grimme, Marc de Wergifosse, 2018 .

Nonadiabatic Dynamics Simulation of the Wavelength-Dependent Photochemistry of Azobenzene Excited to the nπ* and ππ* Excited States.

T. Martínez, C. Bannwarth, E. Hohenstein, 2020, Journal of the American Chemical Society.

Photochemical Deracemization of Primary Allene Amides by Triplet Energy Transfer: A Combined Synthetic and Theoretical Study.

C. Bannwarth, T. Bach, S. Breitenlechner, 2021, Journal of the American Chemical Society.

TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics

Ivan S. Ufimtsev, Sara I L Kokkila-Schumacher, B. S. Fales, 2020, WIREs Computational Molecular Science.

Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra

F. Neese, C. Bannwarth, Andreas Hansen, 2017, Angewandte Chemie.

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

C. Bannwarth, Jakob Seibert, S. Grimme, 2016, Chirality.

Finding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding Methods

C. Bannwarth, Philipp Pracht, Christoph Bannwarth, 2023, The journal of physical chemistry letters.

Catalytic deracemization of chiral allenes by sensitized excitation with visible light

C. Bannwarth, T. Bach, S. Huber, 2018, Nature.

Chiral photochemistry of achiral molecules

T. Martínez, C. Bannwarth, Hayley Weir, 2022, Nature Communications.

Hot exciplexes in U-shaped TADF molecules with emission from locally excited states

C. Adachi, K. Goushi, C. Bannwarth, 2021, Nature communications.

Synthesis, Chiral Resolution, and Absolute Configuration of Functionalized Tröger’s Base Derivatives: Part III

C. Bannwarth, S. Grimme, G. Schnakenburg, 2012, Synthesis.