S. Ehrlich

发表

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

S. Grimme, J. Antony, S. Ehrlich, 2010, The Journal of chemical physics.

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.

Andreas Hansen, S. Grimme, S. Ehrlich, 2017, Physical chemistry chemical physics : PCCP.

Dispersion-corrected density functional theory for aromatic interactions in complex systems.

S. Grimme, S. Ehrlich, J. Moellmann, 2013, Accounts of chemical research.

Comment on ‘Thioformyl chloride dimer: An excellent model system for the assessment of new computational methods’ [Comput. Theoret. Chem. 983 (2012) 83–87]

S. Grimme, S. Ehrlich, 2012 .

System-dependent dispersion coefficients for the DFT-D3 treatment of adsorption processes on ionic surfaces.

W. Reckien, S. Grimme, T. Bredow, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Automated Transition State Search and Its Application to Diverse Types of Organic Reactions.

R. Friesner, M. Halls, D. Philipp, 2017, Journal of chemical theory and computation.

A DFT-D study of structural and energetic properties of TiO2 modifications

S. Grimme, S. Ehrlich, J. Moellmann, 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

Splitting of dihydrogen by five-membered zirconacycloallenoids: a novel pathway to conjugated diene zirconocene complexes.

Quang Minh Dao, S. Grimme, G. Erker, 2012, Chemical communications.

Effect of the damping function in dispersion corrected density functional theory

Stefan Grimme, Lars Goerigk, Stephan Ehrlich, 2011, J. Comput. Chem..

The frustrated Lewis pair pathway to methylene phosphonium systems

S. Grimme, G. Erker, S. Ehrlich, 2014 .

Dispersionsvermittelte Konformationsisomerie in großen σ‐gebundenen Acen‐Dimeren

S. Grimme, S. Ehrlich, H. Bettinger, 2013 .

Dispersion-driven conformational isomerism in σ-bonded dimers of larger acenes.

Stefan Grimme, Stephan Ehrlich, S. Grimme, 2013, Angewandte Chemie.

Accurate Thermochemistry for Large Molecules with Modern Density Functionals

Andreas Hansen, S. Grimme, S. Ehrlich, 2014 .

On the importance of the dispersion energy for the thermodynamic stability of molecules.

S. Grimme, S. Ehrlich, R. Huenerbein, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Towards full Quantum-Mechanics-based Protein-Ligand Binding Affinities.

Stefan Grimme, Andreas H Göller, Stephan Ehrlich, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.