Andreas W. Ehlers

Overview

Best Publications

• A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu

  A.W. Ehlers;M. Böhme;S. Dapprich;A. Gobbi

  3146
  Citations

• Geometry optimizations in the zero order regular approximation for relativistic effects.

  Erik van Lenthe;Andreas Ehlers;Evert-Jan Baerends

  2783
  Citations

• A set of d-polarization functions for pseudo-potential basis sets of the main group elements AlBi and f-type polarization functions for Zn, Cd, Hg

  A. Höllwarth;M. Böhme;S Dapprich;A.W. Ehlers

  1366
  Citations

• Performance of the OPBE exchange-correlation functional

  Marcel Swart;Andreas W. Ehlers;Koop Lammertsma

  545
  Citations

• Validation of Exchange-Correlation Functionals for Spin States of Iron Complexes

  Marcel Swart;André R. Groenhof;and Andreas W. Ehlers;Koop Lammertsma

  506
  Citations

• Geminal phosphorus/aluminum-based frustrated Lewis pairs: C-H versus C≡C activation and CO2 fixation

  Christian Appelt;Hauke Westenberg;Federica Bertini;Andreas W. Ehlers

  435
  Citations

• Structures and Bond Energies of the Transition Metal Hexacarbonyls M(CO)6 (M = Cr, Mo, W). A Theoretical Study

  Andreas W. Ehlers;Gernot Frenking

  391
  Citations

• Structure and Bonding of the Transition-Metal Carbonyl Complexes M(CO)5L (M = Cr, Mo, W) and M(CO)3L (M = Ni, Pd, Pt; L = CO, SiO, CS, N2, NO+, CN-, NC-, HCCH, CCH2, CH2, CF2, H2)1

  Andreas W. Ehlers;Stefan Dapprich;and Sergei F. Vyboishchikov;Gernot Frenking

  272
  Citations

• The Mechanism of Zinc(II)-Dithiocarbamate-Accelerated Vulcanization Uncovered; Theoretical and Experimental Evidence

  Peter J. Nieuwenhuizen;Andreas W. Ehlers;Jaap G. Haasnoot;Sander R. Janse

  251
  Citations

• Alternatives to the CO Ligand: Coordination of the Isolobal Analogues BF, BNH2, BN(CH3)2, and BO− in Mono‐ and Binuclear First‐Row Transition Metal Complexes

  Andreas W. Ehlers;Evert Jan Baerends;F. Matthias Bickelhaupt;Udo Radius

  238
  Citations

• Preorganized frustrated Lewis pairs.

  F. Bertini;V. Lyaskovskyy;B.J.J. Timmer;F.J.J. de Kanter

  231
  Citations

• Piano-stool iron(II) complexes as probes for the bonding of N-heterocyclic carbenes: Indications for pi-acceptor ability

  Laszlo Mercs;Gaël Labat;Antonia Neels;and Andreas Ehlers

  230
  Citations

• IS CO A SPECIAL LIGAND IN ORGANOMETALLIC CHEMISTRY? THEORETICAL INVESTIGATION OF AB, FE(CO)4AB, AND FE(AB)5 (AB = N2, CO, BF, SIO)

  U. Radius;F.M. Bickelhaupt;A.W. Ehlers;N. Goldberg

  227
  Citations

• A Significant but Constrained Geometry Pt→Al Interaction: Fixation of CO2 and CS2, Activation of H2 and PhCONH2.

  Marc Devillard;Richard Declercq;Emmanuel Nicolas;Andreas W. Ehlers

  203
  Citations

• Stereomutation of pentavalent compounds: validating the Berry pseudorotation, redressing Ugi's turnstile rotation, and revealing the two- and three-arm turnstiles.

  Erik P. A. Couzijn;J. Chris Slootweg;Andreas W. Ehlers;Koop Lammertsma

  162
  Citations

• Structures and Bond Energies of the Transition-Metal Carbonyls M(CO)5 (M = Fe, Ru, Os) and M(CO)4 (M = Ni, Pd, Pt)

  Andreas W. Ehlers;Gernot Frenking

  160
  Citations

• Nucleophilic or electrophilic phosphinidene Complex MLn=PH; what makes the difference ?

  Andreas W. Ehlers;Evert Jan Baerends;Koop Lammertsma

  159
  Citations

• Dissociating energies, vibrational frequencies and 13C NMR chemical shifts of the 18 electron species [M(CO)6]n (M=Hf-Ir, Mo, Tc, Ru, Cr, Mn, Fe). A density functional study.

  Andreas W. Ehlers;Yosadara Ruiz-Morales;Evert Jan Baerends;Tom Ziegler

  142
  Citations

• Electronic Ground States of Iron Porphyrin and of the First Species in the Catalytic Reaction Cycle of Cytochrome P450s

  André R. Groenhof;Marcel Swart;and Andreas W. Ehlers;Koop Lammertsma

  133
  Citations

• On the electronic impact of abnormal C4-bonding in N-heterocyclic carbene complexes.

  Marion Heckenroth;Antonia Neels;Michael G. Garnier;Philipp Aebi

  123
  Citations

• Pseudopotential Calculations of Transition Metal Compounds: Scope and Limitations

  Gernot Frenking;Iris Antes;Marlis Böhme;Stefan Dapprich

  75
  Citations