Publikationen von Frank Neese
Alle Typen
Zeitschriftenartikel (603)
2020
Zeitschriftenartikel
142 (42), S. 18174 - 18190 (2020)
Protein Matrix Control of Reaction Center Excitation in Photosystem II. Journal of the American Chemical Society
Zeitschriftenartikel
11 (20), S. 8735 - 8744 (2020)
Solution of a Puzzle: High-Level Quantum-Chemical Treatment of Pseudocontact Chemical Shifts Confirms Classic Semiempirical Theory. The Journal of Physical Chemistry Letters
Zeitschriftenartikel
16 (10), S. 6142 - 6149 (2020)
Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations. Journal of Chemical Theory and Computation
Zeitschriftenartikel
124 (40), S. 8761 - 8771 (2020)
Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry B
Zeitschriftenartikel
118 (19-20), e1797916 (2020)
A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics. Molecular Physics
Zeitschriftenartikel
142 (38), S. 16392 - 16402 (2020)
Isolation of a Homoleptic Non-Oxo Mo(V) Alkoxide Complex: Synthesis, Structure and Electronic Properties of Penta-tert-Butoxymolybdenum. Journal of the American Chemical Society
Zeitschriftenartikel
59 (18), S. 13281 - 13294 (2020)
Magnetic Properties and Electronic Structure of the S = 2 Complex [MnIII{(OPPh2)2N}3] Showing Field-Induced Slow Magnetization Relaxation. Inorganic Chemistry
Zeitschriftenartikel
153 (9), 094105 (2020)
Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms. The Journal of Chemical Physics
Zeitschriftenartikel
153 (5), 054105 (2020)
Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals. The Journal of Chemical Physics
Zeitschriftenartikel
41 (20), S. 1842 - 1849 (2020)
All‐electron scalar relativistic basis sets for the elements Rb–Xe. Journal of Computational Chemistry
Zeitschriftenartikel
59 (30), S. 12347 - 12351 (2020)
Strong and Confined Acids Control Five Stereogenic Centers in Catalytic Asymmetric Diels–Alder Reactions of Cyclohexadienones with Cyclopentadiene. Angewandte Chemie International Edition
Zeitschriftenartikel
152 (22), 224108 (2020)
The ORCA quantum chemistry program package. The Journal of Chemical Physics
Zeitschriftenartikel
152 (21), 214110 (2020)
An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory. The Journal of Chemical Physics
Zeitschriftenartikel
11 (21), S. 5511 - 5525 (2020)
Spin-chemical effects on intramolecular photoinduced charge transfer reactions in bisphenanthroline copper(I)-viologen dyad assemblies. Chemical Science
Zeitschriftenartikel
152 (16), 164303 (2020)
The first microsolvation step for furans: New experiments and benchmarking strategies. The Journal of Chemical Physics
Zeitschriftenartikel
2020 (15-16), S. 1525 - 1538 (2020)
Sulfur vs. Selenium as Bridging Ligand in Di‐Iron Complexes: A Theoretical Analysis. European Journal of Inorganic Chemistry
Zeitschriftenartikel
16 (4), S. 2224 - 2235 (2020)
Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics. Journal of Chemical Theory and Computation
Zeitschriftenartikel
41 (9), S. 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
Zeitschriftenartikel
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
Zeitschriftenartikel
142 (7), S. 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