Publications of Frank Neese

Tarrago, M.; Ye, S.; Neese, F. Electronic Structure Analysis of Electrochemical CO₂ Reduction by Iron-Porphyrins Reveals Basic Requirements for Design of Catalysts Bearing non-Innocent Ligands. Chemical Science 2022, 13, 10029–10047.

Foglia, N. O.; Maganas, D.; Neese, F. Going Beyond the Electric-Dipole Approximation in the Calculation of Absorption and (Magnetic) Circular Dichroism Spectra Including Scalar Relativistic and Spin–Orbit Coupling Effects. The Journal of Chemical Physics 2022, 157, 084120.

Harden, I.; Neese, F.; Bistoni, G. An Induced-Fit Model for Asymmetric Organocatalytic Reactions: a Case Study of the Activation of Olefins Via Chiral Brønsted Acid Catalysts. Chemical Science 2022, 13, 8848–8859.

Bruno, G.; de Souza, B.; Neese, F.; Bistoni, G. Can Domain-Based Local Pair Natural Orbitals Approaches Accurately Predict Phosphorescence Energies? Physical Chemistry Chemical Physics 2022, 24, 14228–14241.

Shafei, R.; Maganas, D.; Strobel, P. J.; Schmidt, P. J.; Schnick, W.; Neese, F. Electronic and Optical Properties of Eu²⁺-Activated Narrow-Band Phosphors for Phosphor-Converted Light-Emitting Diode Applications: Insights from a Theoretical Spectroscopy Perspective. Journal of the American Chemical Society 2022, 144, 8038–8053.

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.

Altun, A.; Neese, F.; Bistoni, G. Open-Shell Variant of the London Dispersion-Corrected Hartree–Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies. Journal of Chemical Theory and Computation 2022, 18, 2292–2307.

Bhattacharjee, S.; Isegawa, M.; Garcia-Ratés, M.; Neese, F.; Pantazis, D. A. Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches. Journal of Chemical Theory and Computation 2022, 18, 1619–1632.

Chatterjee, S.; Harden, I.; Bistoni, G.; Castillo, R. G.; Chabbra, S.; van Gastel, M.; Schnegg, A.; Bill, E.; Birrell, J. A.; Morandi, B.; Neese, F.; DeBeer, S. A Combined Spectroscopic and Computational Study on the Mechanism of Iron-Catalyzed Aminofunctionalization of Olefins Using Hydroxylamine Derived N–O Reagent as the “Amino” Source and “Oxidant.” Journal of the American Chemical Society 2022, 144, 2637–2656.

Atanasov, M.; Andreici Eftimie, E.-L.; Avram, N. M.; Brik, M. G.; Neese, F. First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr³⁺ Ions in Emeralds. Inorganic Chemistry 2022, 61, 178–192.

Kollmar, C.; Sivalingam, K.; Guo, Y.; Neese, F. An Efficient Implementation of the NEVPT2 and CASPT2 Methods Avoiding Higher-Order Density Matrices. The Journal of Chemical Physics 2021, 155, 234104.

Chakarawet, K.; Atanasov, M.; Ellis, J. E.; Lukens Jr., W. W.; Young Jr., V. G.; Chatterjee, R.; Neese, F.; Long, J. R. Effect of Spin–Orbit Coupling on Phonon-Mediated Magnetic Relaxation in a Series of Zero-Valent Vanadium, Niobium, and Tantalum Isocyanide Complexes. Inorganic Chemistry 2021, 60, 18553–18560.

Spiller, N.; Bjornsson, R.; DeBeer, S.; Neese, F. Carbon Monoxide Binding to the Iron–Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation. Inorganic Chemistry 2021, 60, 18031–18047.

Cramer, H. H.; Ye, S.; Neese, F.; Werlé, C.; Leitner, W. Cobalt-Catalyzed Hydrosilylation of Carbon Dioxide to the Formic Acid, Formaldehyde, and Methanol Level—How to Control the Catalytic Network? JACS Au 2021, 1, 2058–2069.

Altun, A.; Ghosh, S.; Riplinger, C.; Neese, F.; Bistoni, G. Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations. The Journal of Physical Chemistry A 2021, 125, 9932–9939.

Garcia-Ratés, M.; Becker, U.; Neese, F. Implicit Solvation in Domain Based Pair Natural Orbital Coupled Cluster (DLPNO-CCSD) Theory. Journal of Computational Chemistry 2021, 42, 1959–1973.

Altun, A.; Garcia-Ratés, M.; Neese, F.; Bistoni, G. Unveiling the Complex Pattern of Intermolecular Interactions Responsible for the Stability of the DNA Duplex. Chemical Science 2021, 12, 12785–12793.

Sharma, B.; Tran, V. A.; Pongratz, T.; Galazzo, L.; Zhurko, I.; Bordignon, E.; Kast, S. M.; Neese, F.; Marx, D. A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water. Journal of Chemical Theory and Computation 2021, 17, 6366–6386.

Helmich-Paris, B.; de Souza, B.; Neese, F.; Izsák, R. An Improved Chain of Spheres for Exchange Algorithm. The Journal of Chemical Physics 2021, 155, 104109.

Lechner, M. H.; Neese, F.; Izsák, R. An Excited State Coupled-Cluster Study on Indigo Dyes. Molecular Physics 2021, e1965235.