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The last 5 uploaded publications
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
Christoph Riplinger, Barbara Sandhoefer, Andreas Hansen, Frank Neese (2013). Natural triple excitations in local coupled cluster calculations with pair natural orbitals. The Journal of Chemical Physics, 139(13), DOI: 10.1063/1.4821834.
Article174 days agoEfficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
Frank Neese, Frank Wennmohs, Andreas Hansen, Ute Becker (2008). Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange. Chemical Physics, 356(1-3), pp. 98-109, DOI: 10.1016/j.chemphys.2008.10.036.
Article174 days agoEfficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
Frank Neese, Andreas Hansen, Dimitrios G. Liakos (2009). Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis. The Journal of Chemical Physics, 131(6), DOI: 10.1063/1.3173827.
Article174 days agoEfficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
Frank Neese, Frank Wennmohs, Andreas Hansen (2009). Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method. The Journal of Chemical Physics, 130(11), DOI: 10.1063/1.3086717.
Article174 days agoFully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra
Stefan Grimme, Christoph Bannwarth, Sebastian Dohm, Andreas Hansen, Jana Pisarek, Philipp Pracht, Jakob Seibert, Frank Neese (2017). Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra. Angewandte Chemie International Edition, 56(46), pp. 14763-14769, DOI: 10.1002/anie.201708266.
Article169 days ago