Publikationen von Frank Neese
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Zeitschriftenartikel (623)
2019
Zeitschriftenartikel
Kollmar, C.; Sivalingam, K.; Helmich-Paris, B.; ; 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.
Zeitschriftenartikel
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.
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Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Demoulin, B. F. F.; Neese, F.; Izsak, R.; Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application. Journal of Chemical Theory and Computation 2019, 15, 2265–2277.
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Zeitschriftenartikel
Maganas, D.; Kowalska, J. K.; ; 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 .
Zeitschriftenartikel
Altun, A.; ; 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.
Zeitschriftenartikel
Saitow, M.; ; Neese, F.; 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.
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Zeitschriftenartikel
Neese, F.; Atanasov, M.; ; Insights into Single-Molecule-Magnet Behavior from the Experimental Electron Density of Linear Two-Coordinate Iron Complexes. Inorganic Chemistry 2019, 58, 3211–3218.
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Zeitschriftenartikel
Atanasov, M.; ; Neese, F.; Probing Magnetic Excitations in CoII Single-Molecule Magnets by Inelastic Neutron Scattering. European Journal of Inorganic Chemistry 2019, 2019, 1119–1127.
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Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Chang, H.-C.; ; ; Neese, F.; ; 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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Neese, F. Accurate Ionization Potentials, Electron Affinities and Electronegativities of Single-Walled Carbon Nanotubes by State-of-the-Art Local Coupled-Cluster Theory. Bulletin of the Chemical Society of Japan 2019, 92, 170–174.
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