A. Hellweg

发表

Development of new auxiliary basis functions of the Karlsruhe segmented contracted basis sets including diffuse basis functions (def2-SVPD, def2-TZVPPD, and def2-QVPPD) for RI-MP2 and RI-CC calculations.

Dmitrij Rappoport, A. Hellweg, Arnim Hellweg, 2015, Physical chemistry chemical physics : PCCP.

Internal rotation and chlorine nuclear quadrupole coupling of o-chlorotoluene studied by microwave spectroscopy and ab initio calculations

G. Wlodarczak, M. Baudelet, A. Hellweg, 2003 .

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

Thomas Müller, Marek Sierka, Arnim Hellweg, 2020, The Journal of chemical physics.

Intramolecular charge-transfer mechanism in quinolidines: the role of the amino twist angle.

A. Köhn, C. Hättig, A. Hellweg, 2006, Journal of the American Chemical Society.

The accuracy of dipole moments from spin-component scaled CC2 in ground and electronically excited states.

A. Hellweg, 2011, The Journal of chemical physics.

Prediction of acid pKa values in the solvent acetone based on COSMO‐RS

C. Hättig, A. Hellweg, Niklas Sülzner, 2022, J. Comput. Chem..

Preferential pathways for light-trapping involving beta-ligated chlorophylls.

T. Balaban, W. Saenger, A. Zouni, 2009, Biochimica et biophysica acta.

Determining the internal rotations of p-thiocresol

A. Hellweg, 2009 .

Inversion, internal rotation, and nitrogen nuclear quadrupole coupling of p-toluidine as obtained from microwave spectroscopy and ab initio calculations

A. Hellweg, 2008 .

On the internal rotations in p-cresol in its ground and first electronically excited states.

C. Hättig, A. Hellweg, Arnim Hellweg, 2007, The Journal of chemical physics.

Microwave and theoretical investigation of the internal rotation in m-cresol.

C. Hättig, A. Hellweg, W. Stahl, 2006, The Journal of chemical physics.

TmoleX—A graphical user interface for TURBOMOLE

Arnim Hellweg, Uwe Huniar, Klaus Thomas, 2010, J. Comput. Chem..

Brick by brick computation of the gibbs free energy of reaction in solution using quantum chemistry and COSMO‐RS

A. Hellweg, F. Eckert, Arnim Hellweg, 2016, 1610.07370.

Distributed memory parallel implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation.

Arnim Hellweg, Christof Hättig, Andreas Köhn, 2006, Physical chemistry chemical physics : PCCP.

Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn

Arnim Hellweg, Christof Hättig, Sebastian Höfener, 2007 .

Polarization charge densities provide a predictive quantification of hydrogen bond energies.

Andreas Klamt, Arnim Hellweg, Frank Eckert, 2012, Physical chemistry chemical physics : PCCP.

Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states.

Arnim Hellweg, Christof Hättig, C. Hättig, 2008, Physical chemistry chemical physics : PCCP.

thermocalc — A poor man's approach to computational thermochemistry

Arnim Hellweg, Michael Diedenhofen, Uwe Huniar, 2012, J. Comput. Chem..

On the formation of the formate anion: Insights from population analyses

A. Hellweg, Alexander Witt, Arnim Hellweg, 2013 .