Frank Neese
www.cec.mpg.de
0000-0003-4691-0547
427 papers found
Refreshing results…
57Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory
London Dispersion Interactions in Pnictogen Cations [ECl 2 ] + and [E=E] 2+ (E=P, As, Sb) Supported by Anionic N ‐Heterocyclic Carbenes
Cover Feature: London Dispersion Interactions in Pnictogen Cations [ECl2 ]+ and [E=E]2+ (E=P, As, Sb) Supported by Anionic N -Heterocyclic Carbenes (Chem. Eur. J. 71/2018)
Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory
Vollautomatisierte quantenchemische Berechnung von Spin-Spin- gekoppelten magnetischen Kernspinresonanzspektren
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
High-Level Spectroscopy, Quantum Chemistry, and Catalysis: Not just a Passing Fad
Kombination von hochwertiger Spektroskopie, Quantenchemie und Katalyse: nicht nur eine Modeerscheinung
Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective
Generation, Spectroscopic, and Chemical Characterization of an Octahedral Iron(V)-Nitrido Species with a Neutral Ligand Platform
Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach
Multilevel Approaches within the Local Pair Natural Orbital Framework
Nonclassical Single-State Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways
A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism
A toolchain for the automatic generation of computer codes for correlated wavefunction calculations
EPR/ENDOR and Theoretical Study of the Jahn–Teller-Active [HIPTN3N]MoVL Complexes (L = N–, NH)
Elektronische Struktur und magnetische Anisotropie eines ungesättigten Cyclopentadienyleisen(I)-Komplexes mit 15 Valenzelektronen
SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
Tuning Magnetic Anisotropy Through Ligand Substitution in Five-Coordinate Co(II) Complexes
Missing publications? Search for publications with a matching author name.