Publikationen von 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. Doktorarbeit, 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.