Publications of Frank Neese
All genres
Journal Article (603)
2021
Journal Article
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
Journal Article
42 (14), pp. 982 - 1005 (2021)
Comparison of many‐particle representations for selected‐CI I: A tree based approach. Journal of Computational Chemistry
Journal Article
1, 38 (2021)
Computational molecular spectroscopy. Nature Reviews Methods primers
Journal Article
60 (10), pp. 7399 - 7412 (2021)
Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin. Inorganic Chemistry
Journal Article
17 (5), pp. 2868 - 2885 (2021)
Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations. Journal of Chemical Theory and Computation
Journal Article
8 (9), pp. 2395 - 2404 (2021)
Robust magnetic anisotropy of a monolayer of hexacoordinate Fe(II) complexes assembled on Cu(111). Inorganic Chemistry Frontiers
Journal Article
143 (17), pp. 6560 - 6577 (2021)
Structure–Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations. Journal of the American Chemical Society
Journal Article
154 (16), 164110 (2021)
DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings. The Journal of Chemical Physics
Journal Article
143 (15), pp. 5643 - 5648 (2021)
Productive Alkyne Metathesis with “Canopy Catalysts” Mandates Pseudorotation. Journal of the American Chemical Society
Journal Article
60 (7), pp. 4966 - 4985 (2021)
Experimental and Theoretical Evidence for an Unusual Almost Triply Degenerate Electronic Ground State of Ferrous Tetraphenylporphyrin. Inorganic Chemistry
Journal Article
12 (12), pp. 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
Journal Article
17 (3), pp. 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
Journal Article
12 (8), pp. 2916 - 2924 (2021)
Redesigning donor–acceptor Stenhouse adduct photoswitches through a joint experimental and computational study. Chemical Science
Journal Article
42 (5), pp. 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
Journal Article
17 (2), pp. 756 - 766 (2021)
Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems. Journal of Chemical Theory and Computation
Journal Article
60 (3), pp. 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
Journal Article
153 (20), 204101 (2020)
57Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory. The Journal of Chemical Physics
Journal Article
142 (45), pp. 19161 - 19169 (2020)
Strong Electronic and Magnetic Coupling in M4 (M = Ni, Cu) Clusters via Direct Orbital Interactions between Low-Coordinate Metal Centers. Journal of the American Chemical Society
Journal Article
16 (11), pp. 6950 - 6967 (2020)
Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2. Journal of Chemical Theory and Computation
Journal Article
118 (21-22), e1764644 (2020)
Performance of density functional theory and orbital-optimised second-order perturbation theory methods for geometries and singlet–triplet state splittings of aryl-carbenes. Molecular Physics