Publications of Frank Neese
All genres
Journal Article (630)
2019
Journal Article
199 (10), p. 110797 (2019)
Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem II. Journal of Inorganic Biochemistry
Journal Article
116 (34), pp. 16841 - 16846 (2019)
Five-coordinate MnIV intermediate in the activation of nature’s water splitting cofactor. Proceedings of the National Academy of Sciences of the United States of America
Journal Article
10 (17), pp. 4822 - 4828 (2019)
Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function Approach. The Journal of Physical Chemistry Letters
Journal Article
40 (20), pp. 1816 - 1828 (2019)
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
Journal Article
58 (14), pp. 9303 - 9315 (2019)
Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory. Inorganic Chemistry
Journal Article
123 (24), pp. 5081 - 5090 (2019)
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
Journal Article
21 (22), pp. 11569 - 11577 (2019)
London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study. Physical Chemistry Chemical Physics
Journal Article
150 (21), 214102 (2019)
Efficient simulation of overtones and combination bands in resonant Raman spectra. The Journal of Chemical Physics
Journal Article
40 (14), pp. 1463 - 1470 (2019)
A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function. Journal of Computational Chemistry
Journal Article
2019 (17), pp. 2247 - 2257 (2019)
New Boron(III) Blue Emitters for All-Solution Processed OLEDs: Molecular Design Assisted by Theoretical Modeling. European Journal of Inorganic Chemistry
Journal Article
150 (16), 164123 (2019)
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
Journal Article
150 (16), 164102 (2019)
Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2). The Journal of Chemical Physics
Journal Article
58 (8), pp. 5111 - 5125 (2019)
Spectroscopic and Quantum Chemical Investigation of Benzene-1,2-dithiolate-Coordinated Diiron Complexes with Relevance to Dinitrogen Activation. Inorganic Chemistry
Journal Article
15 (4), pp. 2265 - 2277 (2019)
Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application. Journal of Chemical Theory and Computation
Journal Article
150 (10), 104104 (2019)
Spin-dependent properties in the framework of the dynamic correlation dressed complete active space method. The Journal of Chemical Physics
Journal Article
150 (10), 104106 (2019)
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
Journal Article
15 (3), pp. 1616 - 1632 (2019)
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
Journal Article
15 (3), pp. 1896 - 1904 (2019)
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
Journal Article
21 (9), pp. 5022 - 5038 (2019)
Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method. Physical Chemistry Chemical Physics
Journal Article
58 (5), pp. 3211 - 3218 (2019)
Insights into Single-Molecule-Magnet Behavior from the Experimental Electron Density of Linear Two-Coordinate Iron Complexes. Inorganic Chemistry