Stefan Grimme

发表

Fully ab initio protein‐ligand interaction energies with dispersion corrected density functional theory

Jens Antony, Stefan Grimme, S. Grimme, 2012, J. Comput. Chem..

Improved third‐order Møller–Plesset perturbation theory

Stefan Grimme, S. Grimme, 2003, J. Comput. Chem..

A comparative quantum chemical study of the ruthenium catalyzed olefin metathesis

Stefan Grimme, Manuel Piacenza, I. Hyla-Kryspin, 2007, J. Comput. Chem..

Automated exploration of the low-energy chemical space with fast quantum chemical methods.

Stefan Grimme, Philipp Pracht, Fabian Bohle, 2020, Physical chemistry chemical physics : PCCP.

Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes.

Stefan Grimme, Tobias Risthaus, S. Grimme, 2013, Journal of chemical theory and computation.

Accurate description of van der Waals complexes by density functional theory including empirical corrections

Stefan Grimme, S. Grimme, 2004, J. Comput. Chem..

Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions

Stefan Grimme, Waldemar Hujo, 2012, Journal of Cheminformatics.

Density functional calculations of the frequency-dependent optical rotation: Comparison of theory and experiment for the gas phase

Stefan Grimme, C. Diedrich, S. Causemann, 2004, J. Comput. Methods Sci. Eng..

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme, S. Grimme, 2006, J. Comput. Chem..

Corrected small basis set Hartree‐Fock method for large systems

Stefan Grimme, Rebecca Sure, S. Grimme, 2013, J. Comput. Chem..

Implementation of nuclear gradients of range‐separated hybrid density functionals and benchmarking on rotational constants for organic molecules

Stefan Grimme, Tobias Risthaus, Marc Steinmetz, 2014, J. Comput. Chem..

High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge

Stefan Grimme, Stephane Rodde, Rainer Wilcken, 2018, Journal of Computer-Aided Molecular Design.

Effect of the damping function in dispersion corrected density functional theory

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

MRD‐CI studies of vertical excitation energies of unsaturated hydrocarbon molecules

Stefan Grimme, S. Grimme, 1994, J. Comput. Chem..

Systematic quantum chemical study of DNA‐base tautomers

Stefan Grimme, Manuel Piacenza, S. Grimme, 2004, J. Comput. Chem..

Correction to Comprehensive Benchmark of Association (Free) Energies of Realistic Host-Guest Complexes.

Stefan Grimme, Rebecca Sure, 2015, Journal of chemical theory and computation.

Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites

Stefan Grimme, Philipp Pracht, Christoph Alexander Bauer, 2017, J. Comput. Chem..

Calculation of 0-0 excitation energies of organic molecules by CIS(D) quantum chemical methods

Stefan Grimme, Ekaterina I. Izgorodina, S. Grimme, 2004 .

Configurationally labile enantioenriched lithiated 3-arylprop-2-enyl carbamates: joint experimental and quantum chemical investigations on the equilibrium of epimers.

Stefan Grimme, Thérèse Hémery, Robert Huenerbein, 2010, The Journal of organic chemistry.

The importance of inter- and intramolecular van der Waals interactions in organic reactions: the dimerization of anthracene revisited.

Stefan Grimme, Martin Korth, Christian Diedrich, 2006, Angewandte Chemie.

Comprehensive Experimental andTheoretical Studies of Configurationally Labile Epimeric DiamineComplexes of α-Lithiated Benzyl Carbamates

Stefan Grimme, Heiko Lange, Robert Huenerbein, 2008 .

Density Functional Theory with Dispersion Corrections for Supramolecular Structures, Aggregates, and Complexes of (Bio)organic Molecules

Stefan Grimme, Tobias Schwabe, S. Grimme, 2007 .

Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theory.

Stefan Grimme, Lars Goerigk, S. Grimme, 2009, The journal of physical chemistry. A.

Substantial errors from time-dependent density functional theory for the calculation of excited states of large pi systems.

Stefan Grimme, Maja Parac, S. Grimme, 2003, Chemphyschem : a European journal of chemical physics and physical chemistry.

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals.

Stefan Grimme, Lars Goerigk, S. Grimme, 2010, Journal of chemical theory and computation.

Inclusion complexes of buckycatcher with C(60) and C(70).

Stefan Grimme, S. Grimme, C. Mück‐Lichtenfeld, 2010, Physical chemistry chemical physics : PCCP.

Extension of the D3 dispersion coefficient model.

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

Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds.

Stefan Grimme, Waldemar Hujo, S. Grimme, 2011, Physical chemistry chemical physics : PCCP.

The Addition Patterns of C60 Trisadducts Involving the Positional Relationships e and trans‐n (n = 2–4): Isolation, Properties, and Determination of the Absolute Configuration of Tris(malonates) and Tris[bis(oxazolines)]

Stefan Grimme, Andreas Hirsch, S. Grimme, 1999 .

Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra

Stefan Grimme, Christian Diedrich, S. Grimme, 2003 .

Optimization and basis-set dependence of a restricted-open-shell form of B2-PLYP double-hybrid density functional theory.

Stefan Grimme, Lars Goerigk, Leo Radom, 2009, The journal of physical chemistry. A.

Performance of dispersion-corrected density functional theory for the interactions in ionic liquids.

Stefan Grimme, Barbara Kirchner, Waldemar Hujo, 2012, Physical chemistry chemical physics : PCCP.

A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules.

Stefan Grimme, S. Grimme, 2013, The Journal of chemical physics.

A practicable real-space measure and visualization of static electron-correlation effects.

Andreas Hansen, Stefan Grimme, Andreas Hansen, 2015, Angewandte Chemie.

Blind prediction of binding affinities for charged supramolecular host-guest systems: achievements and shortcomings of DFT-D3.

Stefan Grimme, Rebecca Sure, S. Grimme, 2014, The journal of physical chemistry. B.

Low-Cost Quantum Chemical Methods for Noncovalent Interactions.

Stefan Grimme, Thomas Bredow, Jan Gerit Brandenburg, 2014, The journal of physical chemistry letters.

Toward the exact solution of the electronic Schrödinger equation for noncovalent molecular interactions: worldwide distributed quantum monte carlo calculations.

Stefan Grimme, Martin Korth, Arne Lüchow, 2008, The journal of physical chemistry. A.

Relative stability of different DNA guanine quadruplex stem topologies derived using large-scale quantum-chemical computations.

Stefan Grimme, Arnošt Mládek, Jiří Šponer, 2013, Journal of the American Chemical Society.

Density functional calculations of the vibronic structure of electronic absorption spectra.

Stefan Grimme, S. Grimme, Marc Dierksen, 2004, The Journal of chemical physics.

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.

Noncovalent Interactions between Graphene Sheets and in Multishell (Hyper)Fullerenes

Stefan Grimme, S. Grimme, J. Antony, 2007 .

How to Compute Electron Ionization Mass Spectra from First Principles.

Stefan Grimme, Christoph Alexander Bauer, S. Grimme, 2016, The journal of physical chemistry. A.

Van der Waals complexes of polar aromatic molecules: unexpected structures for dimers of azulene.

Stefan Grimme, Manuel Piacenza, S. Grimme, 2005, Journal of the American Chemical Society.

Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers.

Stefan Grimme, Peter R. Schreiner, Melanie Schnell, 2017, Journal of the American Chemical Society.

A Theoretical Investigation of the Geometries and Binding Energies of Molecular Tweezer and Clip Host-Guest Systems.

Stefan Grimme, Mihajlo Etinski, Maja Parac, 2005, Journal of chemical theory and computation.

Accurate theoretical chemistry with coupled pair models.

Frank Neese, Andreas Hansen, Stefan Grimme, 2009, Accounts of chemical research.

Circular Dichroism of Helicenes Investigated by Time-Dependent Density Functional Theory

Stefan Grimme, Edwin Weber, Filipp Furche, 2000 .

Simple and complex lattices of N-alkyl fatty acid amides on a highly oriented pyrolytic graphite surface.

Lifeng Chi, Stefan Grimme, Harald Fuchs, 2005, Langmuir : the ACS journal of surfaces and colloids.

First principles calculation of electron ionization mass spectra for selected organic drug molecules.

Stefan Grimme, Christoph Alexander Bauer, S. Grimme, 2014, Organic & biomolecular chemistry.

Elucidation of electron ionization induced fragmentations of adenine by semiempirical and density functional molecular dynamics.

Stefan Grimme, Christoph Alexander Bauer, S. Grimme, 2014, The journal of physical chemistry. A.

Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods.

Dimitrios G Liakos, Frank Neese, Stefan Grimme, 2011, The journal of physical chemistry. A.

Reactive force fields made simple.

Stefan Grimme, Bernd Hartke, S. Grimme, 2015, Physical chemistry chemical physics : PCCP.

Parallel multireference configuration interaction calculations on mini-beta-carotenes and beta-carotene.

Stefan Grimme, Martin Kleinschmidt, Christel M. Marian, 2009, The Journal of chemical physics.

Comprehensive Benchmark of Association (Free) Energies of Realistic Host-Guest Complexes.

Stefan Grimme, Rebecca Sure, S. Grimme, 2015, Journal of chemical theory and computation.

Towards first principles calculation of electron impact mass spectra of molecules.

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

Comparison of multireference Møller-Plesset theory and time-dependent methods for the calculation of vertical excitation energies of molecules

Stefan Grimme, Maja Parac, S. Grimme, 2002 .

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.

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.

Structural isomers of C20 revisited: the cage and bowl are almost isoenergetic.

Stefan Grimme, S. Grimme, Christian Mück-Lichtenfeld, 2002, Chemphyschem : a European journal of chemical physics and physical chemistry.

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations.

Stefan Grimme, S. Grimme, 2019, Journal of chemical theory and computation.

Report on the sixth blind test of organic crystal structure prediction methods

Claire S. Adjiman, Julio C. Facelli, Sanjaya Lohani, 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Density functional calculations with configuration interaction for the excited states of molecules

Stefan Grimme, S. Grimme, 1996 .

Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?

Stefan Grimme, Ulf Ryde, Ricardo A Mata, 2011, Dalton transactions.

The Vibronic Structure of Electronic Absorption Spectra of Large Molecules: A Time-Dependent Density Functional Study on the Influence of “Exact” Hartree−Fock Exchange

Stefan Grimme, S. Grimme, Marc Dierksen, 2004 .

Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics.

Frank Neese, Stefan Grimme, Tobias Schwabe, 2009, Journal of chemical theory and computation.

Computational study of the rate constants and free energies of intramolecular radical addition to substituted anilines

Stefan Grimme, Rebecca Sure, S. Grimme, 2013, Beilstein journal of organic chemistry.

A TDDFT study of the lowest excitation energies of polycyclic aromatic hydrocarbons

Stefan Grimme, Maja Parac, S. Grimme, 2003 .

Excited states using the simplified Tamm-Dancoff-Approach for range-separated hybrid density functionals: development and application.

Andreas Hansen, Stefan Grimme, Tobias Risthaus, 2014, Physical chemistry chemical physics : PCCP.

n-Alkane isodesmic reaction energy errors in density functional theory are due to electron correlation effects.

Stefan Grimme, S. Grimme, 2010, Organic letters.

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

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

Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder is not reversed!

Stefan Grimme, S. Grimme, H. Krieg, 2010 .

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.

Consistent theoretical description of 1,3-dipolar cycloaddition reactions.

Stefan Grimme, Andreas W Ehlers, Koop Lammertsma, 2006, The journal of physical chemistry. A.

Theoretical Bond and Strain Energies of Molecules Derived from Properties of the Charge Density at Bond Critical Points

Stefan Grimme, S. Grimme, 1996 .

Van der Waals interactions in aromatic systems: structure and energetics of dimers and trimers of pyridine.

Stefan Grimme, Manuel Piacenza, S. Grimme, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

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 .

Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data.

Jirí Cerný, Pavel Hobza, Stefan Grimme, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

Accurate Quantum Chemical Description of Non-Covalent Interactions in Hydrogen Filled Endohedral Fullerene Complexes

Holger Kruse, Stefan Grimme, S. Grimme, 2009 .