2018:
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| “Embedded Multireference Coupled Cluster Theory” D. J. Coughtrie, R. Giereth, D. Kats, H.-J. Werner, A. Köhn J. Chem. Theory Comput. 14, 693-709 (2018) |
| “Analytical energy gradients for explicitly correlated wave functions. II. Explicitly correlated coupled cluster singles and doubles with perturbative triples corrections: CCSD(T)-F12” Werner Győrffy and Hans-Joachim Werner, J. Chem. Phys. 148, 114104 (2018) |
2017:
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“Fast and Reliable Ab Initio Calculation of Crystal Field Splittings in Lanthanide Complexes” P.P. Hallmen, C. Koeppl, G. Rauhut, H. Stoll, and J. van Slageren, J. Chem. Phys. 147, 164101 (2017)
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| “Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory” Werner Győrffy, Gerald Knizia, and Hans-Joachim Werner, J. Chem. Phys. 147, 214101 (2017) |
| “Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals” Qianli Ma and Hans-Joachim Werner, J. Chem. Theory Comput. (2017) |
| “Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12)” Qianli Ma, Max Schwilk, Christoph Köppl, and Hans-Joachim Werner, J. Chem. Theory Comput. 13, 4871 (2017) |
| “Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)” Max Schwilk, Qianli Ma, Christoph Köppl and Hans-Joachim Werner, J. Chem. Theory Comput. 13, 3650 (2017) |
2016:
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"Speeding up local correlation methods: System-inherent domains", Kats, D., J. Chem. Phys. 145, 014103 (2016)
Preprint (pdf file) |
"Parallel and low-order scaling implementation of Hartree-Fock exchange using local density fitting” Christoph Köppl and Hans-Joachim Werner, J. Chem. Theory Comput., 12 (7), 3122–3134 (2016)
Accepted manuscript (pdf file)
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“The distinguishable cluster approach from a screened Coulomb formalism” Kats, D., J. Chem. Phys. 144, 044102 (2016)
Reprint (pdf file)
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2015:
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| "Electron Flow in Reaction Mechanisms—Revealed from First Principles" Dr. Gerald Knizia, Dr. Johannes E. M. N. Klein, Angew. Chem. Int. Ed., 54 ,5518 –5522 (2015) |
"Scalable Electron Correlation Methods 2.: Parallel PNO-LMP2-F12 with Near Linear Scaling in the Molecular Size" Qianli Ma, Hans-Joachim Werner, J. Chem. Theory Comput., 11 (11), 5291–5304 (2015)
Reprint (pdf file) |
"On the use of Abelian point group symmetry in density-fitted local MP2 using various types of virtual orbitals"
Christoph Köppl and Hans-Joachim Werner, J. Chem. Phys. 2015, 142, 164108
Reprint (pdf file) |
"Scalable electron correlation methods I.: PNO-LMP2 with linear scaling in the molecular size and near inverse-linear scaling in the number of processors", Hans-Joachim Werner, Gerald Knizia, Christine Krause, Max Schwilk, and Mark Dornbach, J. Chem. Theory Comp., 11 (2), 484–507 (2015)
Preprint (pdf file) |
“Communication: Improved pair approximations in local coupled-cluster methods”, Max Schwilk, Denis Usvyat, and Hans-Joachim Werner, J. Chem. Phys. 142, 121102 (2015);
Reprint (pdf file) |
“Accurate thermochemistry from explicitly correlated distinguishable cluster approximation”, Daniel Kats, David Kreplin, Hans-Joachim Werner, and Frederick R. Manby, J. Chem. Phys. 142, 064111 (2015)
Reprint (pdf file) |
2014:
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"The Electronic Ground State of [Fe(CO)3(NO)]-: A Spectroscopic and Theoretical Study", J.E.M.N. Klein, B. Miehlich, M.S. Holzwarth, M. Bauer, M. Milek, M.M. Khusniyarov, G. Knizia, H.-J. Werner und B. Plietker, Angew. Chem. Int. Ed. 53, 1790 (2014)
Preprint (pdf file)German version:
"Der elektronische Grundzustand von [Fe(CO)3(NO)]−: eine spektroskopische und theoretische Studie", J.E.M.N. Klein, B. Miehlich, M.S. Holzwarth, M. Bauer, M. Milek, M.M. Khusniyarov, G. Knizia, H.-J. Werner und B. Plietker,
Angew. Chem., 126, 1840 (2014)
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“Fe or Fe-NO Catalysis? A Quantum Chemical Investigation of the [Fe(CO)3(NO)]–-Catalyzed Cloke–Wilson Rearrangement”, Johannes E. M. N. Klein, Gerald Knizia, Burkhard Miehlich, Johannes Kästner und Bernd Plietker, Chem. Eur. J. 20, 7254 (2014)
Preprint (pdf file) |
"Communication: The distinguishable cluster approximation. II. The role of orbital relaxation", Kats, D., J. Chem. Phys. 2014, 141, 061101
Reprint (pdf file) |
"Speeding up local correlation methods", Kats, D. , J. Chem. Phys., 2014, 141, 244101 (2014).
Reprint (pdf file) |
2013:
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"Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts", Gerald Knizia, J. Chem. Theory Comput., 2013, 9 (11), pp 4834–4843.
Preprint (pdf file) |
"Explicitly correlated composite thermochemistry of transition metal species", D.H. Bross, J.G. Hill, H.-J. Werner, and K.A. Peterson, J. Chem. Phys. 139, 094302 (2013)
Reprint (pdf file) |
