Publications

Schulz, C. E.; Dutta, A. K.; Izsák, R.; Pantazis, D. A. Systematic High-Accuracy Prediction of Electron Affinities for Biological Quinones. Journal of Computational Chemistry 2018, 39, 2439–2451.

Sen, A.; de Souza, B.; Huntington, L. M. J.; Krupička, M.; Neese, F.; Izsák, R. An Efficient Pair Natural Orbital Based Configuration Interaction Scheme for the Calculation of Open-Shell Ionization Potentials. The Journal of Chemical Physics 2018, 149, 114108.

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 2018, 148, 244101.

Dutta, A. K.; Neese, F.; Izsák, R. Accelerating the Coupled-Cluster Singles and Doubles Method Using the Chain-of-Sphere Approximation. Molecular Physics 2018, 116, 1428–1434.

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 2018, 14, 619–637.

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 2018, 148, 034104.

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 2018, 14, 72–91.