Florian Weigend

Research interests

Publications

• TURBOMOLE: Today and Tomorrow

  Journal of Chemical Theory and Computation · 2023 · 10.1021/acs.jctc.3c00347

• TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

  The Journal of Chemical Physics · 2020 · 10.1063/5.0004635

• Error-consistent segmented contracted all-electron relativistic basis sets of double- and triple-zeta quality for NMR shielding constants

  Physical Chemistry Chemical Physics · 2019 · 10.1039/c9cp02382h

• Segmented Contracted Error-Consistent Basis Sets of Double- and Triple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations

  Journal of Chemical Theory and Computation · 2017 · 10.1021/acs.jctc.7b00593

• Quasi-Particle Self-Consistent GW for Molecules

  Journal of Chemical Theory and Computation · 2016 · 10.1021/acs.jctc.5b01238

• GW 100: Benchmarking G 0 W 0 for Molecular Systems

  Journal of Chemical Theory and Computation · 2015 · 10.1021/acs.jctc.5b00453

• Slow Magnetic Relaxation in Trigonal-Planar Mononuclear Fe(II) and Co(II) Bis(trimethylsilyl)amido Complexes—A Comparative Study

  Inorganic Chemistry · 2014 · 10.1021/ic401677j

• Turbomole

  Wiley Interdisciplinary Reviews Computational Molecular Science · 2013 · https://doi.org/10.1002/wcms.1162

• The GW-Method for Quantum Chemistry Applications: Theory and Implementation

  Journal of Chemical Theory and Computation · 2012 · 10.1021/ct300648t

• Segmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials

  The Journal of Chemical Physics · 2010 · 10.1063/1.3495681

• Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods

  The Journal of Chemical Physics · 2009 · 10.1063/1.3116103

• Self-consistent treatment of spin–orbit interactions with efficient Hartree–Fock and density functional methods

  Physical Chemistry Chemical Physics · 2008 · 10.1039/b717719d

• Hartree–Fock exchange fitting basis sets for H to Rn †

  Journal of Computational Chemistry · 2007 · 10.1002/jcc.20702

• Accurate Coulomb-fitting basis sets for H to Rn

  Physical Chemistry Chemical Physics · 2006 · https://doi.org/10.1039/b515623h

• A single-molecule diode

  Proceedings of the National Academy of Sciences · 2005 · 10.1073/pnas.0408888102

• Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

  Physical Chemistry Chemical Physics · 2005 · https://doi.org/10.1039/b508541a

• Conductance of molecular wires and transport calculations based on density-functional theory

  Physical Review B · 2004 · 10.1103/physrevb.69.235411

• Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr

  The Journal of Chemical Physics · 2003 · https://doi.org/10.1063/1.1627293

• A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency

  Physical Chemistry Chemical Physics · 2002 · 10.1039/b204199p

• Electronic transport through single conjugated molecules

  Chemical Physics · 2002 · 10.1016/s0301-0104(02)00343-9

• Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations

  The Journal of Chemical Physics · 2002 · https://doi.org/10.1063/1.1445115

• CC2 excitation energy calculations on large molecules using the resolution of the identity approximation

  The Journal of Chemical Physics · 2000 · 10.1063/1.1290013

• RI-MP2: optimized auxiliary basis sets and demonstration of efficiency

  Chemical Physics Letters · 1998 · 10.1016/s0009-2614(98)00862-8

• Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials

  Theoretical Chemistry Accounts · 1997 · 10.1007/s002140050244

• RI-MP2: first derivatives and global consistency

  Theoretical Chemistry Accounts · 1997 · 10.1007/s002140050269

Current projects

No projects listed.