Publications by authors named "Stephan Ehrlich"

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A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.
Lars Goerigk, Andreas Hansen, Christoph Bauer, Stephan Ehrlich, Asim Najibi

Phys Chem Chem Phys· December 2017

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Automated Transition State Search and Its Application to Diverse Types of Organic Reactions.
Leif D Jacobson, Art D Bochevarov, Mark A Watson, Thomas F Hughes, David Rinaldo, Stephan Ehrlich

J Chem Theory Comput· November 2017

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Towards full Quantum-Mechanics-based Protein-Ligand Binding Affinities.
Stephan Ehrlich, Andreas H Göller, Stefan Grimme

Chemphyschem· April 2017

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Dispersion-driven conformational isomerism in σ-bonded dimers of larger acenes.
Stephan Ehrlich, Holger F Bettinger, Stefan Grimme

Angew Chem Int Ed Engl· October 2013

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Dispersion-corrected density functional theory for aromatic interactions in complex systems.
Stephan Ehrlich, Jonas Moellmann, Stefan Grimme

Acc Chem Res· April 2013

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Splitting of dihydrogen by five-membered zirconacycloallenoids: a novel pathway to conjugated diene zirconocene complexes.
Georg Bender, Gerald Kehr, Constantin G Daniliuc, Quang Minh Dao, Stephan Ehrlich

Chem Commun (Camb)· November 2012

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A DFT-D study of structural and energetic properties of TiO2 modifications.
Jonas Moellmann, Stephan Ehrlich, Ralf Tonner, Stefan Grimme

J Phys Condens Matter· October 2012

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System-dependent dispersion coefficients for the DFT-D3 treatment of adsorption processes on ionic surfaces.
Stephan Ehrlich, Jonas Moellmann, Werner Reckien, Thomas Bredow, Stefan Grimme

Chemphyschem· December 2011

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Effect of the damping function in dispersion corrected density functional theory.
Stefan Grimme, Stephan Ehrlich, Lars Goerigk

J Comput Chem· May 2011

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On the importance of the dispersion energy for the thermodynamic stability of molecules.
Stefan Grimme, Robert Huenerbein, Stephan Ehrlich

Chemphyschem· May 2011

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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.
Stefan Grimme, Jens Antony, Stephan Ehrlich, Helge Krieg

J Chem Phys· April 2010

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