Publications of Frank Neese

Lu, Q.; Neese, F.; Bistoni, G. London Dispersion Effects in the Coordination and Activation of Alkanes in σ-Complexes: a Local Energy Decomposition Study. Physical Chemistry Chemical Physics 2019, 21, 11569–11577.

de Souza, B.; Farias, G.; Neese, F.; Izsák, R. Efficient Simulation of Overtones and Combination Bands in Resonant Raman Spectra. The Journal of Chemical Physics 2019, 150, 214102.

Kollmar, C.; Sivalingam, K.; Helmich-Paris, B.; Angeli, C.; Neese, F. A Perturbation-Based Super-CI Approach for the Orbital Optimization of a CASSCF Wave Function. Journal of Computational Chemistry 2019, 40, 1463–1470.

Salla, C. A. M.; Teixeira dos Santos, J.; Farias, G.; Bortoluzi, A. J.; Curcio, S. F.; Cazati, T.; Izsák, R.; Neese, F.; de Souza, B.; Bechthold, I. H. New Boron(III) Blue Emitters for All-Solution Processed OLEDs: Molecular Design Assisted by Theoretical Modeling. European Journal of Inorganic Chemistry 2019, 2019, 2247–2257.

Dutta, A. K.; Saitow, M.; Demoulin, B. F. F.; Neese, F.; Izsák, R. A Domain-Based Local Pair Natural Orbital Implementation of the Equation of Motion Coupled Cluster Method for Electron Attached States. The Journal of Chemical Physics 2019, 150, 164123.

Pinski, P.; Neese, F. Analytical Gradient for the Domain-Based Local Pair Natural Orbital Second Order Møller-Plesset Perturbation Theory Method (DLPNO-MP2). The Journal of Chemical Physics 2019, 150, 164102.

Kalläne, S. I.; Hahn, A. W.; Weyhermüller, T.; Bill, E.; Neese, F.; DeBeer, S.; van Gastel, M. Spectroscopic and Quantum Chemical Investigation of Benzene-1,2-Dithiolate-Coordinated Diiron Complexes with Relevance to Dinitrogen Activation. Inorganic Chemistry 2019, 58, 5111–5125.

Haldar, S.; Riplinger, C.; Demoulin, B. F. F.; Neese, F.; Izsak, R.; Dutta, A. K. Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application. Journal of Chemical Theory and Computation 2019, 15, 2265–2277.

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.

Maganas, D.; Kowalska, J. K.; Nooijen, M.; DeBeer, S.; Neese, F. Comparison of Multireference Ab Initio Wavefunction Methodologies for X- Ray Absorption Edges: A Case Study on [Fe(II/III)Cl₄]^2-/1- Molecules. The Journal of Chemical Physics 2019, 150, 104106 .

Altun, A.; Saitow, M.; Neese, F.; Bistoni, G. Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation 2019, 15, 1616–1632.

de Souza, B.; Farias, G.; Neese, F.; Izsák, R. Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics. Journal of Chemical Theory and Computation 2019, 15, 1896–1904.

Lang, J.; Brabec, J.; Saitow, M.; Pittner, J.; Neese, F.; Demel, O. Perturbative Triples Correction to Domain-Based Local Pair Natural Orbital Variants of Mukherjee's State Specific Coupled Cluster Method. Physical Chemistry Chemical Physics 2019, 21, 5022–5038.

Thomsen, M. K.; Nyvang, A.; Walsh, J. P. S.; Bunting , P. C.; Long, J. R.; Neese, F.; Atanasov, M.; Genoni, A.; Overgaard, J. Insights into Single-Molecule-Magnet Behavior from the Experimental Electron Density of Linear Two-Coordinate Iron Complexes. Inorganic Chemistry 2019, 58, 3211–3218.

Stavretis, S. E.; Cheng, Y.; Daemen, L. L.; Brown, C. M.; Moseley, D. H.; Bill, E.; Atanasov, M.; Ramirez-Cuesta, A. J.; Neese, F.; Xue, Z.-L. Probing Magnetic Excitations in Co^II Single-Molecule Magnets by Inelastic Neutron Scattering. European Journal of Inorganic Chemistry 2019, 2019, 1119–1127.

Neese, F.; Atanasov, M.; Bistoni, G.; Maganas, D.; Ye, S. Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers. Journal of the American Chemical Society 2019, 141, 2814–2824.

Sirohiwal, A.; Neese, F.; Pantazis, D. A. Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer. Journal of the American Chemical Society 2019, 141, 3217–3231.

Chang, H.-C.; Mondal, B.; Fang, H.; Neese, F.; Bill, E.; Ye, S. Electron Paramagnetic Resonance Signature of Tetragonal Low Spin Iron(V)-Nitrido and -Oxo Complexes Derived from the Electronic Structure Analysis of Heme and Non-Heme Archetypes. Journal of the American Chemical Society 2019, 141, 2421–2434.

Roy, L.; Al-Afyouni, M. H.; DeRosha, D. E.; Mondal, B.; DiMucci, I. M.; Lancaster, K. M.; Shearer, J.; Bill, E.; Brennessel, W. W.; Neese, F.; Ye, S.; Holland, P. L. Reduction of CO₂ by a Masked Two-Coordinate Cobalt(I) Complex and Characterization of a Proposed Oxodicobalt(II) Intermediate. Chemical Science 2019, 10, 918–929.

Altun, A.; Neese, F.; Bistoni, G. Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study. Journal of Chemical Theory and Computation 2019, 15, 215–228.