Publications of Frank Neese
All genres
Journal Article (630)
2020
Journal Article
11 (21), pp. 5511 - 5525 (2020)
Spin-chemical effects on intramolecular photoinduced charge transfer reactions in bisphenanthroline copper(I)-viologen dyad assemblies. Chemical Science
Journal Article
152 (16), 164303 (2020)
The first microsolvation step for furans: New experiments and benchmarking strategies. The Journal of Chemical Physics
Journal Article
2020 (15-16), pp. 1525 - 1538 (2020)
Sulfur vs. Selenium as Bridging Ligand in Di‐Iron Complexes: A Theoretical Analysis. European Journal of Inorganic Chemistry
Journal Article
16 (4), pp. 2224 - 2235 (2020)
Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics. Journal of Chemical Theory and Computation
Journal Article
41 (9), pp. 922 - 939 (2020)
Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme. Journal of Computational Chemistry
Journal Article
152 (11), 114107 (2020)
Mechanism of L2,3-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment—A case study on V(IV)/V(III) complexes. The Journal of Chemical Physics
Journal Article
142 (7), pp. 3613 - 3625 (2020)
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods. Journal of the American Chemical Society
Journal Article
124 (5), pp. 1025 - 1037 (2020)
Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation Theory. The Journal of Physical Chemistry A
Journal Article
142 (4), pp. 1864 - 1870 (2020)
Dispersion Forces Drive the Formation of Uranium–Alkane Adducts. Journal of the American Chemical Society
Journal Article
142 (3), pp. 1457 - 1464 (2020)
Formyltetrahydrofolate Decarbonylase Synthesizes the Active Site CO Ligand of O2-Tolerant [NiFe] Hydrogenase. Journal of the American Chemical Society
Journal Article
59 (2), pp. 984 - 995 (2020)
Ligand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron–Sulfur Dimers. Inorganic Chemistry
Journal Article
59 (2), pp. 1556 - 1565 (2020)
Where Is the Fluoro Wall?: A Quantum Chemical Investigation. Inorganic Chemistry
Journal Article
16 (1), pp. 564 - 575 (2020)
Unveiling the Photophysical Properties of Boron-dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster Method. Journal of Chemical Theory and Computation
Journal Article
152 (2), 024116 (2020)
Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T0/T)]. The Journal of Chemical Physics
Journal Article
124 (1), pp. 90 - 100 (2020)
Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems. The Journal of Physical Chemistry A
Journal Article
152 (1), 014109 (2020)
The combination of multipartitioning of the Hamiltonian with canonical Van Vleck perturbation theory leads to a Hermitian variant of quasidegenerate N-electron valence perturbation theory. The Journal of Chemical Physics 2019
Journal Article
58 (49), pp. 17589 - 17593 (2019)
Conversion of a Fleeting Open‐Shell Iron Nitride into an Iron Nitrosyl. Angewandte Chemie, International Edition
Journal Article
15 (11), pp. 5894 - 5907 (2019)
HFLD: A Non-empirical London Dispersion Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems. Journal of Chemical Theory and Computation
Journal Article
11 (11), pp. 1019 - 1025 (2019)
Planar three-coordinate iron sulfide in a synthetic [4Fe-3S] cluster with biomimetic reactivity. Nature Chemistry
Journal Article
141 (43), pp. 17217 - 17235 (2019)
A Series of Iron Nitrosyl Complexes {Fe–NO}6–9 and a Fleeting {Fe–NO}10 Intermediate en Route to a Metalacyclic Iron Nitrosoalkane. Journal of the American Chemical Society