Publications of Frank Neese

Krewald, V.; Neese, F.; Pantazis, D. A.: Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem II. Journal of Inorganic Biochemistry 199 (10), p. 110797 (2019)

Chrysina, M.; Heyno, E.; Kutin, Y.; Reus, M.; Nilsson, H.; Nowaczyk, M. M.; DeBeer, S.; Neese, F.; Messinger, J.; Lubitz, W. et al.; Cox, N.: Five-coordinate Mn^IV intermediate in the activation of nature’s water splitting cofactor. Proceedings of the National Academy of Sciences of the United States of America 116 (34), pp. 16841 - 16846 (2019)

Berraud-Pache, R.; Neese, F.; Bistoni, G.; Izsák, R.: Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function Approach. The Journal of Physical Chemistry Letters 10 (17), pp. 4822 - 4828 (2019)

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 40 (20), pp. 1816 - 1828 (2019)

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 58 (14), pp. 9303 - 9315 (2019)

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 123 (24), pp. 5081 - 5090 (2019)

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 21 (22), pp. 11569 - 11577 (2019)

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 150 (21), 214102 (2019)

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 40 (14), pp. 1463 - 1470 (2019)

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 (17), pp. 2247 - 2257 (2019)

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 150 (16), 164123 (2019)

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 150 (16), 164102 (2019)

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 58 (8), pp. 5111 - 5125 (2019)

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 15 (4), pp. 2265 - 2277 (2019)

Lang, L.; Neese, F.: Spin-dependent properties in the framework of the dynamic correlation dressed complete active space method. The Journal of Chemical Physics 150 (10), 104104 (2019)

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 150 (10), 104106 (2019)

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 15 (3), pp. 1616 - 1632 (2019)

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 15 (3), pp. 1896 - 1904 (2019)

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 21 (9), pp. 5022 - 5038 (2019)

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 58 (5), pp. 3211 - 3218 (2019)