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- Stefan Grimme, Jens Antony, Stephan Ehrlich, Helge Krieg
- The Journal of chemical physics
- 2010

The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism. The main new ingredients are atom-pairwise specific dispersion coefficients and cutoff radii that are both computed from first principles. The coefficients… (More)

- Jens Antony, Stefan Grimme
- Physical chemistry chemical physics : PCCP
- 2006

Density functional theory including dispersion corrections (DFT-D) is applied to calculate intermolecular interaction energies in an extensive benchmark set consisting mainly of DNA base pairs and amino acid pairs, for which CCSD(T) complete basis set limit estimates are available (JSCH-2005 database). The three generalized gradient approximation (GGA)… (More)

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

With dispersion-corrected density functional theory (DFT-D3) intermolecular interaction energies for a diverse set of noncovalently bound protein-ligand complexes from the Protein Data Bank are calculated. The focus is on major contacts occurring between the drug molecule and the binding site. Generalized gradient approximation (GGA), meta-GGA, and hybrid… (More)

- Rebecca Sure, Jens Antony, Stefan Grimme
- The journal of physical chemistry. B
- 2014

Association free energies ΔGa are calculated for two different types of host-guest systems, the rigid cucurbit[7]uril (CB7) and the basket shaped octa-acid (OA), and a number of charged guest molecules each by quantum chemical methods from first principles in the context of a recent blind test challenge (SAMPL4). For CB7, the overall agreement between… (More)

- Jens Antony, Stefan Grimme
- Physical chemistry chemical physics : PCCP
- 2008

The noncovalent interactions of nucleobases and hydrogen-bonded (Watson-Crick) base-pairs on graphene are investigated with the DFT-D method, i.e., all-electron density functional theory (DFT) in generalized gradient approximation (GGA) combined with an empirical correction for dispersion (van der Waals) interactions. Full geometry optimization is performed… (More)

- Jens Antony, Gert von Helden, Gerard Meijer, Burkhard Schmidt
- The Journal of chemical physics
- 2005

Anharmonic vibrational calculations for the benzoic acid monomer and dimer in the mid-IR regime (500-1800 cm(-1)) are reported. Harmonic frequencies and intensities are obtained at the DFT/B3LYP level of theory employing D95(d,p) and cc-pVTZ basis sets. Anharmonic corrections obtained from standard perturbation theory lead to redshifts of 1%-3%. In almost… (More)

- Stefan Grimme, Jens Antony, Tobias Schwabe, Christian Mück-Lichtenfeld
- Organic & biomolecular chemistry
- 2007

Kohn-Sham density functional theory (KS-DFT) is nowadays the most widely used quantum chemical method for electronic structure calculations in chemistry and physics. Its further application in e.g. supramolecular chemistry or biochemistry has mainly been hampered by the inability of almost all current density functionals to describe the ubiquitous… (More)

- Jens Antony, Stefan Grimme
- Journal of Computational Chemistry
- 2012

Dispersion corrected density functional theory (DFT-D3) is used for fully ab initio protein-ligand (PL) interaction energy calculation via molecular fractionation with conjugated caps (MFCC) and applied to PL complexes from the PDB comprising 3680, 1798, and 1060 atoms. Molecular fragments with n amino acids instead of one in the original MFCC approach are… (More)

- J. ANTONY, A. NALINIRAMALATHA
- 2011

Characterizations and properties of I ˆ g-closed sets and I ˆ g-open sets are given. A characterization of normal spaces is given in terms of I ˆ g-open sets. Also, it is established that an I ˆ g-closed subset of an I-compact space is I-compact.

- Jens Antony, Rebecca Sure, Stefan Grimme
- Chemical communications
- 2015

A recently published theoretical approach employing a nondynamic structure model using dispersion-corrected density functional theory (DFT-D3) to calculate equilibrium free energies of association (Chem. Eur. J., 2012, 18, 9955-9964) is illustrated by its application to eight new supramolecular complexes. We compare with experimentally known binding… (More)