#### Filter Results:

- Full text PDF available (4)

#### Publication Year

1996

2015

- This year (0)
- Last 5 years (4)
- Last 10 years (11)

#### Publication Type

#### Co-author

#### Journals and Conferences

#### Key Phrases

Learn More

- 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
- 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, 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
- 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)

- Jens Antony, Nohad Gresh, Lars Olsen, Lars Hemmingsen, Christopher J. Schofield, Rogert Bauer
- Journal of Computational Chemistry
- 2002

- 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
- The journal of physical chemistry. A
- 2007

Testing of the spin-component scaled second-order Møller-Plesset (SCS-MP2) method for the computation of noncovalent interaction energies is done with a database of 165 biologically relevant complexes. The effects of the spin-scaling procedure (i.e., MP2 vs SCS-MP2), the basis set size, and the corrections for basis set superposition error (BSSE) are… (More)

- Jens Antony, Nohad Gresh, Lars Olsen, Lars Hemmingsen, Christopher J Schofield, Rogert Bauer
- Journal of computational chemistry
- 2002

The bacterial Zn2+ metallo-beta-lactamase from B. fragilis is a zinc-enzyme with two potential metal ion binding sites. It cleaves the lactam ring of antibiotics, thus contributing to the acquired resistance of bacteria against antibiotics. The present study bears on the binuclear form of the enzyme. We compare several possible binding modes of captopril, a… (More)

- Jens Antony, Jean-Philip Piquemal, Nohad Gresh
- Journal of Computational Chemistry
- 2005

Using the polarizable molecular mechanics method SIBFA, we have performed a search for the most stable binding modes of D- and L-thiomandelate to a 104-residue model of the metallo-beta-lactamase from B. fragilis, an enzyme involved in the acquired resistance of bacteria to antibiotics. Energy balances taking into account solvation effects computed with a… (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)