About us Pricing ContactSubscribe

F

Frank Neese

Max Planck Institute for Chemical Energy ConversionORCID https://orcid.org/0000-0003-4691-0547

h-index

—

Publications

—

Citations

—

i10-index

—

Impact (2-yr)

—

Top Publications

The ORCA quantum chemistry program package

The Journal of Chemical Physics20204,733 citationsFirst authorCorresponding

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

Chemical Physics20082,888 citationsFirst authorCorresponding

All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

Journal of Chemical Theory and Computation20081,343 citations

An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix

Journal of Computational Chemistry20031,280 citationsFirst authorCorresponding

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

Coordination Chemistry Reviews20081,052 citationsFirst authorCorresponding

Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory

Journal of Chemical Theory and Computation2015717 citations

Automatic Generation of Auxiliary Basis Sets

Journal of Chemical Theory and Computation2016676 citations

Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory

Inorganica Chimica Acta2002594 citationsFirst authorCorresponding

Calculation of Solvent Shifts on Electronic <b>g</b>-Tensors with the Conductor-Like Screening Model (COSMO) and Its Self-Consistent Generalization to Real Solvents (Direct COSMO-RS)

The Journal of Physical Chemistry A2006579 citations

Slow magnetization dynamics in a series of two-coordinate iron(<scp>ii</scp>) complexes

Chemical Science2012568 citationsCorresponding

Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems

Journal of Physics and Chemistry of Solids2004488 citationsFirst authorCorresponding

Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra

Inorganica Chimica Acta2007219 citationsCorresponding