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 21 (13), pp. 6482 - 6504 (2025)

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 156 (15), 154115 (2022)

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 60 (3), pp. 2068 - 2075 (2021)

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 11 (20), pp. 8735 - 8744 (2020)

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 124 (5), pp. 1025 - 1037 (2020)

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 152 (1), 014109 (2020)

Lang, L.; Neese, F.: Spin-dependent properties in the framework of the dynamic correlation dressed complete active space method. The Journal of Chemical Physics 150 (10), 104104 (2019)

Pathak, S.; Lang, L.; Neese, F.: A dynamic correlation dressed complete active space method: Theory, implementation, and preliminary applications. The Journal of Chemical Physics 147 (23), 234109 (2017)

Lang, L.: Development of New Multistate Multireference Perturbation Theory Methods and Their Application. Dissertation, 202 pp., 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 10, (2020)