Publications of Frank Neese

Garcia-Ratés, M.; Neese, F. Efficient Implementation of the Analytical Second Derivatives of Hartree–Fock and Hybrid DFT Energies Within the Framework of the Conductor‐Like Polarizable Continuum Model. Journal of Computational Chemistry 2019, 40, 1816–1828.

Dittmer, A.; Izsák, R.; Neese, F.; Manganas, D. Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory. Inorganic Chemistry 2019, 58, 9303–9315.

Ghafarian Shirazi, R.; Neese, F.; Pantazis, D. A.; Bistoni, G. Physical Nature of Differential Spin-State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbital Coupled Cluster Study. The Journal of Physical Chemistry A 2019, 123, 5081–5090.

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.