Publications
Veröffentlichungen in Fachzeitschriften
- “Molecular properties from coupled-cluster Brueckner orbitals“;
A. Heßelmann and G. Jansen;
Chem. Phys. Lett. 315 (1999) 248 – 256. - “First-order intermolecular interaction energies from coupled-cluster Brueckner orbitals“;
A. Heßelmann and G. Jansen;
J. Chem. Phys. 112 (2000) 6949 – 6952. - “Comment on: Using Kohn-Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions“;
G. Jansen and A. Heßelmann;
J. Phys. Chem. A 105 (2001) 11156 – 11157. - “First-order intermolecular interaction energies from Kohn-Sham orbitals“;
A. Heßelmann and G. Jansen;
Chem. Phys. Lett. 357 (2002) 464 – 470. - “Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn-Sham density functional theory“;
A. Heßelmann and G. Jansen;
Chem. Phys. Lett. 362 (2002) 319 – 325. - “Intermolecular dispersion energies from time-dependent density functional theory“;
A. Heßelmann and G. Jansen;
Chem. Phys. Lett. 367 (2003) 778 – 784. - “The Helium dimer potential from a combined density functional theory and symmetry-adapted perturbation theory approach using an exact exchange-correlation potential“;
A. Heßelmann and G. Jansen;
Phys. Chem. Chem. Phys. 5 (2003) 5010 – 5014. - “Density-functional theory – symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies”
A. Heßelmann, G. Jansen and M. Schütz;
J. Chem. Phys. 122 (2005) 014103. - “New CO-CO interaction potential tested by rovibrational calculations”
G. W. M. Vissers, A. Heßelmann, G. Jansen, P. E. S. Wormer and A. van der Avoird
J. Chem. Phys. 122 (2005) 054306. - “Local correlation potentials from Brueckner coupled-cluster theory”
A. Heßelmann
J. Chem. Phys. 122 (2005) 244108. - “Efficient exact exchange approximations in density functional theory”
A. Heßelmann and F. Manby
J. Chem. Phys. 123 (2005) 164116. - “Investigation of a localised second-order Brueckner correlation method”
A. Heßelmann
Phys. Chem. Chem. Phys. 8 (2006) 563. - “Interaction energy contributions of H-bonded and stacked structures of the AT and GC DNA base pairs from the combined density functional theory and intermolecular perturbation theory approach”
A. Heßelmann, G. Jansen and M. Schütz;
J. Am. Chem. Soc. 128 (2006) 11730-11731. - “A self-contained and portable density functional theory library for use in Ab Initio quantum chemistry programs”
P. Salek and A. Heßelmann
J. Comp. Chem. 28 (2007) 2569 . A link to the DFT library on Pawels page:\ funclib. - “Relation between exchange-only optimized potential and Kohn-Sham methods with finite basis sets; solution of a paradox”
A. Görling, A. Heßelmann, M. Jones and M. Levy
J. Chem. Phys. 128 (2008) 104104 - “Numerically stable optimized effective potential method with balanced Gaussian basis sets”
A. Heßelmann, A. Götz, F. Della Sala and A. Görling
J. Chem. Phys. 127 (2007) 054102 - “Stacking Energies for Average B-DNA Structures from the Combined Density Functional Theory and Symmetry-Adapted Perturbation Theory Approach”
A. Fiethen, G. Jansen, A. Heßelmann and M. Schütz
J. Am. Chem. Soc. 130 (2008) 1802. - “Static and Frequency-Dependent Dipole-Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study ”
R. Bast, A. Heßelmann, P. Salek, T. Helgaker and T. Saue
Chem. Phys. Chem. 9 (2008) 445. - “Comparison between optimized effective potential and Kohn-Sham methods”
A. Heßelmann and A. Görling
Chem. Phys. Lett. 455 (2008) 110 - “Improved supermolecular second order Møller-Plesset intermolecular interaction energies using time-dependent density functional response theory”
A. Heßelmann
J. Chem. Phys. 128 (2008) 144112. - “Derivation of the dispersion energy as an explicit density- and exchange-hole functional”
A. Heßelmann
J. Chem. Phys. 130 (2009) 084104. - “Qualitatively Correct Charge-Transfer Excitation Energies in HeH+ by Time-Dependent Density-Functional Theory Due to Exact Exchange Kohn-Sham Eigenvalue Differences ”
T. Gimon, A. Ipatov, A. Heßelmann and A. Görling
J. Chem. Theory Comput. 5 (2009) 781. - “ Symmetry-Adapted Perturbation Theory Applied to Endohedral Fullerene Complexes: A Stability Study of H2@C60 and 2H2@C60”
T. Korona, A. Heßelmann and H. Dodziuk
J. Chem. Theory Comput. 5 (2009) 1585. - “Blindness of the exact density response function to certain types of electronic excitations: Implications for time-dependent density-functional theory ”
A. Heßelmann and A. Görling
Phys. Rev. Lett. 102 (2009) 233003 - “Charge-transfer excitation energies with a time-dependent density-functional method suitable for orbital-dependent exchange-correlation kernels ”
A. Heßelmann, A. Ipatov and A. Görling
Phys. Rev. A 80 (2009) 012507 - “ Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory”
M. Pitonak and A. Heßelmann
J. Chem. Theory Comput. 6 (2010) 168. - “ Random phase approximation correlation energies with exact Kohn-Sham exchange ”
A. Heßelmann and A. Görling
Mol. Phys. 108 (2010) 359. - “ Density-Functional Theory with Orbital-Dependent Functionals: Exact-exchange Kohn-Sham and Density-Functional Response Methods”
A. Görling, A. Ipatov, A. W. Götz and A. Heßelmann
Z. Phys. Chem. 224 (2010) 325. - “ Hyperfine coupling constants of the nitrogen and phosphorus atoms: A challenge for exact-exchange density-functional and post-Hartree-Fock methods ”
M. Kaupp, A. V. Arbuznikov, A. Heßelmann and A. Görling
J. Chem. Phys. 132 (2010) 184107. - “ Molecular excitation spectra by TDDFT with the nonadiabatic exact exchange kernel ”
A. Ipatov, A. Heßelmann und A. Görling
Int. J. Quant. Chem. 110 (2010) 2202. - “ The role of orbital transformations in coupled-pair functionals ”
C. Kollmar and A. Heßelmann
Theo. Chem. Acc. 127 (2010) 311. - “ On the accuracy of DFT-SAPT, MP2, SCS-MP2, MP2C, and DFT+Disp methods for the interaction energies of endohedral complexes of the C60 fullerene with a rare gas atom ”
A. Heßelmann and T. Korona
Phys. Chem. Chem. Phys. 13 (2011) 73. - “ Efficient exact-exchange TDDFT methods and their relation to TDHF ”
A. Heßelmann and A. Görling
J. Chem. Phys. 134 (2011) 034120. - “ Correct Description of the Bond Dissociation Limit without Breaking Spin Symmetry by a Random-Phase-Approximation Correlation Functional ”
A. Heßelmann and A. Görling
Phys. Rev. Lett. 106 (2011) 093001. - “ Third-order corrections to random-phase approximation correlation energies ”
A. Heßelmann
J. Chem. Phys. 134 (2011) 204107. - “ Random-phase approximation correlation methods for molecules and solids ”
A. Heßelmann and A. Görling
Mol. Phys. 109 (2011) 2473. - “ Comparison of Intermolecular Interaction Energies from SAPT and DFT Including Empirical Dispersion Contributions ”
A. Heßelmann
J. Phys. Chem. A 115 (2011) 11321. - “ Long-range correlation energies from frequency-dependent weighted exchange-hole dipole polarisabilities ”
A. Heßelmann
J. Chem. Phys. 136 (2012) 014104. - “ Resolution of identity approach for the Kohn-Sham correlation energy within the exact-exchange random-phase approximation ”
P. Bleiziffer, A. Heßelmann and A. Görling
J. Chem. Phys. 136 (2012) 134102. - “ Random-phase-approximation correlation method including exchange interactions ”
A. Heßelmann
Phys. Rev. A 85 (2012) 012517. - “ Assessment of a nonlocal correction scheme to semilocal density functional theory methods ”
A. Heßelmann
J. Chem. Theory Comput. 9 (2013) 273. - “ Directional Noncovalent Interactions: Repulsion and Dispersion ”
A. El Kerdawy, J. S. Murray, P. Politzer, P. Bleiziffer, A. Heßelmann, A. Görling and T. Clark
J. Chem. Theory Comput. 9 (2013) 2264. - “ Polarisabilities and dispersion coefficients from the weighted exchange-hole model ”
A. Heßelmann
Mol. Phys. 111 (2013) 1249. - “ Efficient self-consistent treatment of electron correlation within the random phase approximation ”
P. Bleiziffer, A. Heßelmann and A. Görling
J. Chem. Phys. 139 (2013) 084113. - “ On the Short-Range Behavior of Correlated Pair Functions from the Adiabatic-Connection Fluctuation-Dissipation Theorem of Density-Functional Theory ”
A. Heßelmann and A. Görling
J. Chem. Theory Comput. 9 (2013) 4382. - “ Influence of the exchange-correlation potential in methods based on time-dependent density-functional theory ”
P. Bleiziffer, A. Heßelmann, C. J. Umrigar and A. Görling
Phys. Rev. A 88 (2013) 042513. - “ Zufallsphasennäherung: der Herr der Ringe in der Quantenchemie ”
A. Heßelmann
Nachrichten aus der Chemie, Trendberichte 2013 62 (2014) 322. - “ Intermolecular symmetry-adapted perturbation theory study of large organic complexes ”
A. Heßelmann and T. Korona
J. Chem. Phys. 141 (2014) 094107. - “ The Ring and Exchange-Ring Approximations based on Kohn-Sham Reference States ”
A. Heßelmann
Top. Curr. Chem. (Density Functionals: Thermochemistry), Editor: Erin R. Johnson (2014). - “ Molecular excitation energies from time-dependent density functional theory employing random-phase approximation Hessians with exact exchange ”
A. Heßelmann
J. Chem. Theory Comput. 11 (2015) 1607 . - “ Polarisabilities of long conjugated chain molecules with density functional response methods: The role of coupled and uncoupled response ”
A. Heßelmann
J. Chem. Phys. 142 (2015) 164102 .
Thesis
- PhD Thesis (2003) dissertation.pdf
- Habilitation Thesis (2013) habil.pdf