Publications of Frank Neese

Saitow, M.; Neese, F.: Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory. The Journal of Chemical Physics 149 (3), 034104 (2018)

Bistoni, G.; Polyak, I.; Sparta, M.; Thiel, W.; Neese, F.: Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory. Journal of Chemical Theory and Computation 14 (7), pp. 3524 - 3531 (2018)

Chantzis, A.; Kowalska, J. K.; Maganas, D.; DeBeer, S.; Neese, F.: Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals. Journal of Chemical Theory and Computation 14 (7), pp. 3686 - 3702 (2018)

Moseley, D. H.; Stavretis, S. E.; Thirunavukkuarasu, K.; Ozerov, M.; Cheng, Y.; Daemen, L. L.; Ludwig, J.; Lu, Z.; Smirnov, D.; Brown, C. M. et al.; Pandey, A.; Ramirez-Cuesta, A. J.; Lamb, A. C.; Atanasov, M.; Bill, E.; Neese, F.; Xue, Z.-L.: Spin–phonon couplings in transition metal complexes with slow magnetic relaxation. Nature Communications 9, 2572 (2018)

Dutta, A. K.; Saitow, M.; Riplinger, C.; Neese, F.; Izsák, R.: A near-linear scaling equation of motion coupled cluster method for ionized states. The Journal of Chemical Physics 148 (24), 244101 (2018)

van Stappen, C.; Maganas, D.; DeBeer, S.; Bill, E.; Neese, F.: Investigations of the Magnetic and Spectroscopic Properties of V(III) and V(IV) Complexes. Inorganic Chemistry 57 (11), pp. 6421 - 6438 (2018)

Dutta, A. K.; Neese, F.; Izsák, R.: Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation. Molecular Physics 116 (11), pp. 1428 - 1434 (2018)

Melo, M. C. R.; Bernardi, R. C.; Rudack, T.; Scheurer, M.; Riplinger, C.; Phillips, J. C.; Maia, J. D. C.; Rocha, G. B.; Ribeiro, J. V.; Stone, J. E. et al.; Neese, F.; Schulten, K.; Luthey-Schulten, Z.: NAMD goes quantum: an integrative suite for hybrid simulations. Nature methods 15 (5), pp. 351 - 354 (2018)

Altun, A.; Neese, F.; Bistoni, G.: Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study. Beilstein Journal of Organic Chemistry 14, pp. 919 - 929 (2018)

Lu, Q.; Neese, F.; Bistoni, G.: Formation of Agostic Structures Driven by London Dispersion. Angewandte Chemie International Edition 57 (17), pp. 4760 - 4764 (2018)

Guo, Y.; Becker, U.; Neese, F.: Comparison and combination of "direct" and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories. The Journal of Chemical Physics 148 (12), 124117 (2018)

Brabec, J.; Lang, J.; Saitow, M.; Pittner, J.; Neese, F.; Demel, O.: Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method. Journal of Chemical Theory and Computation 14 (3), pp. 1370 - 1382 (2018)

Scheibe, B.; Pietzonka, C.; Mustonen, O.; Karppinen, M.; Karttunen, A. J.; Atanasov, M.; Neese, F.; Conrad, M.; Kraus, F.: The [U₂F₁₂]²⁻ Anion of Sr[U₂F₁₂]. Angewandte Chemie International Edition 57 (11), pp. 2914 - 2918 (2018)

Yamamoto, K.; Li, J.; Garber, J. A. O.; Rolfes, J. D.; Boursalian, G.; Borghs, J. C.; Genicot, C.; Jacq, J.; van Gastel, M.; Neese, F. et al.; Ritter, T.: Palladium-catalysed electrophilic aromatic C–H fluorination. Nature 554 (7693), pp. 511 - 514 (2018)

Römelt, C.; Ye, S.; Bill, E.; Weyhermüller, T.; van Gastel, M.; Neese, F.: Electronic Structure and Spin Multiplicity of Iron Tetraphenylporphyrins in Their Reduced States as Determined by a Combination of Resonance Raman Spectroscopy and Quantum Chemistry. Inorganic Chemistry 57 (4), pp. 2141 - 2148 (2018)

Stoychev, G. L.; Auer, A. A.; Izsák, R.; Neese, F.: Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals. Journal of Chemical Theory and Computation 14 (2), pp. 619 - 637 (2018)

Maganas, D.; DeBeer, S.; Neese, F.: Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems. The Journal of Physical Chemistry A 122 (5), pp. 1215 - 1227 (2018)

de Souza, B.; Neese, F.; Izsák, R.: On the theoretical prediction of fluorescence rates from first principles using the path integral approach. The Journal of Chemical Physics 148 (3), 034104 (2018)

Pinski, P.; Neese, F.: Communication: Exact analytical derivatives for the domain-based local pair natural orbital MP2 method (DLPNO-MP2). The Journal of Chemical Physics 148 (3), 031101 (2018)

Dutta, A. K.; Nooijen, M.; Neese, F.; Izsák, R.: Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies. Journal of Chemical Theory and Computation 14 (1), pp. 72 - 91 (2018)