Publications of Lucas Lang

Lang, L.; Chilkuri, V. G.; Neese, F. Treating Spin–Orbit Coupling and Spin–Spin Coupling in the Framework of the Iterative Configuration Expansion Selected CI. Journal of Chemical Theory and Computation 2025, 21, 6482–6504.

Lang, L.; Ravera, E.; Parigi, G.; Luchinat, C.; Neese, F. Theoretical Analysis of the Long-Distance Limit of NMR Chemical Shieldings. The Journal of Chemical Physics 2022, 156, 154115.

Ravera, E.; Gigli, L.; Czarniecki, B.; Lang, L.; Kümmerle, R.; Parigi, G.; Piccioli, M.; Neese, F.; Luchinat, C. A Quantum Chemistry View on Two Archetypical Paramagnetic Pentacoordinate Nickel(II) Complexes Offers a Fresh Look on Their NMR Spectra. Inorganic Chemistry 2021, 60, 2068–2075.

Lang, L.; Ravera, E.; Parigi, G.; Luchinat, C.; Neese, F. Solution of a Puzzle: High-Level Quantum-Chemical Treatment of Pseudocontact Chemical Shifts Confirms Classic Semiempirical Theory. The Journal of Physical Chemistry Letters 2020, 11, 8735–8744.

Lang, L.; Atanasov, M.; Neese, F. Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation Theory. The Journal of Physical Chemistry A 2020, 124, 1025–1037.

Lang, L.; Sivalingam, K.; Neese, F. The Combination of Multipartitioning of the Hamiltonian with Canonical Van Vleck Perturbation Theory Leads to a Hermitian Variant of Quasidegenerate N-Electron Valence Perturbation Theory. The Journal of Chemical Physics 2020, 152, 014109.

Lang, L.; Neese, F. Spin-Dependent Properties in the Framework of the Dynamic Correlation Dressed Complete Active Space Method. The Journal of Chemical Physics 2019, 150, 104104.

Pathak, S.; Lang, L.; Neese, F. A Dynamic Correlation Dressed Complete Active Space Method: Theory, Implementation, and Preliminary Applications. The Journal of Chemical Physics 2017, 147, 234109.

Lang, L. Development of New Multistate Multireference Perturbation Theory Methods and Their Application. PhD Thesis, Rheinische Friedrich-Wilhelms-Universität Bonn, Bonn, 2020.

Neese, F.; Lang, L.; Chilkuri, V. G. Effective Hamiltonians in Chemistry. Topology, Entanglement, and Strong Correlations. Modeling and Simulation, Vol. 10. Forschungszentrum Jülich: Jülich, Germany 2020.