J. Antony

发表

Coordination Geometries of Zn(II) and Cd(II) in Phosphotriesterase: Influence of Water Molecules in the Active Site

M. Krauss, L. Olsen, J. Antony, 2002 .

Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules.

S. Grimme, J. Antony, Tobias Schwabe, 2007, Organic & biomolecular chemistry.

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.

Structures and interaction energies of stacked graphene-nucleobase complexes.

S. Grimme, J. Antony, 2008, Physical chemistry chemical physics : PCCP.

Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules.

S. Grimme, J. Antony, 2006, Physical chemistry chemical physics : PCCP.

The first microsolvation step for furans: New experiments and benchmarking strategies.

Leif C. Kröger, F. Neese, K. Leonhard, 2020, The Journal of chemical physics.

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.

Theoretical study of the stacking behavior of selected polycondensed aromatic hydrocarbons with various symmetries.

S. Grimme, J. Antony, Bassam Alameddine, 2013, The journal of physical chemistry. A.

Dynamics of mononuclear cadmium beta-lactamase revealed by the combination of NMR and PAC spectroscopy.

J. Antony, L. Hemmingsen, G. Roberts, 2001, Journal of the American Chemical Society.

Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics.

S. Grimme, J. Antony, Rebecca Sure, 2015, Chemical communications.

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

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

The furan microsolvation blind challenge for quantum chemical methods: First steps.

Leif C. Kröger, F. Neese, K. Leonhard, 2018, The Journal of chemical physics.

Lactam hydrolysis catalyzed by mononuclear metallo-beta-lactamases: a density functional study

U. Ryde, L. Olsen, J. Antony, 2003 .

HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host-Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions.

Niel M. Henriksen, M. Gilson, Andreas Hansen, 2017, The journal of physical chemistry. B.

Nonadiabatic effects on peptide vibrational dynamics induced by conformational changes.

Christof Schütte, C. Schütte, J. Antony, 2005, The Journal of chemical physics.

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.

First principle calculations of 113Cd chemical shifts for proteins and model systems

L. Olsen, J. Antony, L. Hemmingsen, 2004, JBIC Journal of Biological Inorganic Chemistry.

Anharmonic midinfrared vibrational spectra of benzoic acid monomer and dimer.

J. Antony, B. Schmidt, G. Meijer, 2005, The Journal of chemical physics.

Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo‐β‐lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry

Nohad Gresh, Jens Antony, Jean-Philip Piquemal, 2005, J. Comput. Chem..

Is spin-component scaled second-order Møller-Plesset perturbation theory an appropriate method for the study of noncovalent interactions in molecules?

S. Grimme, J. Antony, 2007, The journal of physical chemistry. A.

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.

Binding of D‐ and L‐captopril inhibitors to metallo‐β‐lactamase studied by polarizable molecular mechanics and quantum mechanics

JENS ANTONY, NOHAD GRESH, LARS OLSEN, 2002, J. Comput. Chem..

Theoretical Study of Electron Transfer between the Photolyase Catalytic Cofactor FADH- and DNA Thymine Dimer

Alexei A. Stuchebrukhov, J. Antony, A. Stuchebrukhov, 2000 .

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

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

On the role of the axial ligand in heme-based catalysis of the peroxidase and P450 type

Cees Veeger, J. Antony, A. Osman, 1996, JBIC Journal of Biological Inorganic Chemistry.

Cooperativity in noncovalent interactions of biologically relevant molecules.

S. Grimme, J. Antony, Björn Brüske, 2009, Physical chemistry chemical physics : PCCP.

Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2.

S. Grimme, J. Antony, C. Mück‐Lichtenfeld, 2008, Physical chemistry chemical physics : PCCP.

Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene.

S. Grimme, J. Antony, A. Rijs, 2019, Physical chemistry chemical physics : PCCP.

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

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

LOCAL DENSITY FUNCTIONAL STUDY OF OXOIRON(IV) PORPHYRIN COMPLEXES AND THEIR ONE-ELECTRON OXIDIZED DERIVATIVES. AXIAL LIGAND EFFECTS

M. Grodzicki, J. Antony, M. Grodzicki, 1997 .

This paper is published as part of a PCCP Themed Issue on: Explicit-r12 Correlation Methods and Local Correlation Methods

G. Scuseria, J. Noga, S. Ten-no, 2008 .

Niel M. Henriksen, M. Gilson, Andreas Hansen, 2017, The journal of physical chemistry. B.