Publikationen von Frank Neese
Alle Typen
Zeitschriftenartikel (566)
2021
Zeitschriftenartikel
119 (21-22), e1939185 (2021)
A perturbative approach to multireference equation-of-motion coupled cluster. Molecular Physics
Zeitschriftenartikel
17 (6), S. 3348 - 3359 (2021)
Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Cluster Energy. Journal of Chemical Theory and Computation
Zeitschriftenartikel
154 (21), 214113 (2021)
Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation. The Journal of Chemical Physics
Zeitschriftenartikel
154 (21), 214111 (2021)
Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction. The Journal of Chemical Physics
Zeitschriftenartikel
42 (14), S. 982 - 1005 (2021)
Comparison of many‐particle representations for selected‐CI I: A tree based approach. Journal of Computational Chemistry
Zeitschriftenartikel
1, 38 (2021)
Computational molecular spectroscopy. Nature Reviews Methods primers
Zeitschriftenartikel
60 (10), S. 7399 - 7412 (2021)
Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin. Inorganic Chemistry
Zeitschriftenartikel
17 (5), S. 2868 - 2885 (2021)
Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations. Journal of Chemical Theory and Computation
Zeitschriftenartikel
8 (9), S. 2395 - 2404 (2021)
Robust magnetic anisotropy of a monolayer of hexacoordinate Fe(II) complexes assembled on Cu(111). Inorganic Chemistry Frontiers
Zeitschriftenartikel
143 (17), S. 6560 - 6577 (2021)
Structure–Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations. Journal of the American Chemical Society
Zeitschriftenartikel
154 (16), 164110 (2021)
DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings. The Journal of Chemical Physics
Zeitschriftenartikel
143 (15), S. 5643 - 5648 (2021)
Productive Alkyne Metathesis with “Canopy Catalysts” Mandates Pseudorotation. Journal of the American Chemical Society
Zeitschriftenartikel
60 (7), S. 4966 - 4985 (2021)
Experimental and Theoretical Evidence for an Unusual Almost Triply Degenerate Electronic Ground State of Ferrous Tetraphenylporphyrin. Inorganic Chemistry
Zeitschriftenartikel
12 (12), S. 4463 - 4476 (2021)
Chlorophyll excitation energies and structural stability of the CP47 antenna of photosystem II: a case study in the first-principles simulation of light-harvesting complexes. Chemical Science
Zeitschriftenartikel
17 (3), S. 1858 - 1873 (2021)
How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center. Journal of Chemical Theory and Computation
Zeitschriftenartikel
12 (8), S. 2916 - 2924 (2021)
Redesigning donor–acceptor Stenhouse adduct photoswitches through a joint experimental and computational study. Chemical Science
Zeitschriftenartikel
42 (5), S. 293 - 302 (2021)
Unraveling individual host–guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding. Journal of Computational Chemistry
Zeitschriftenartikel
17 (2), S. 756 - 766 (2021)
Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems. Journal of Chemical Theory and Computation
Zeitschriftenartikel
60 (3), S. 2068 - 2075 (2021)
A Quantum Chemistry View on Two Archetypical Paramagnetic Pentacoordinate Nickel(II) Complexes Offers a Fresh Look on Their NMR Spectra. Inorganic Chemistry 2020
Zeitschriftenartikel
153 (20), 204101 (2020)
57Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory. The Journal of Chemical Physics