Tom Ziegler

Research.com Recognitions

• 2010 - Chemical Institute of Canada Medal
• 1997 - Fellow of the Royal Society of Canada Academy of Science

Overview

Best Publications

• Chemistry with ADF

  G.te Velde;F.M. Bickelhaupt;E.J. Baerends;C. Fonseca Guerra

  11204
  Citations

• A Combined Charge and Energy Decomposition Scheme for Bond Analysis

  Mariusz P. Mitoraj;Artur Michalak;Tom Ziegler

  2238
  Citations

• The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration

  Louis Versluis;Tom Ziegler

  1899
  Citations

• A theoretical study of the ethylene-metal bond in complexes between copper(1+), silver(1+), gold(1+), platinum(0) or platinum(2+) and ethylene, based on the Hartree-Fock-Slater transition-state method

  Tom Ziegler;Arvi Rauk

  1546
  Citations

• Carbon monoxide, carbon monosulfide, molecular nitrogen, phosphorus trifluoride, and methyl isocyanide as .sigma. donors and .pi. acceptors. A theoretical study by the Hartree-Fock-Slater transition-state method

  Tom Ziegler;Arvi Rauk

  1388
  Citations

• An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package

  Cory C. Pye;Tom Ziegler

  1302
  Citations

• On the calculation of multiplet energies by the hartree-fock-slater method

  Tom Ziegler;Arvi Rauk;Evert J. Baerends

  1212
  Citations

• Calculation of NMR Shielding Tensors Using Gauge-Including Atomic Orbitals and Modern Density Functional Theory

  Georg Schreckenbach;Tom Ziegler

  939
  Citations

• Bond orbitals from chemical valence theory

  Artur Michalak;Mariusz Mitoraj;Tom Ziegler

  822
  Citations

• Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance

  S. K. Wolff;T. Ziegler;E. van Lenthe;E. J. Baerends

  684
  Citations

• A Reassessment of the First Metal-Carbonyl Dissociation Energy in M(CO)4 (M = Ni, Pd, Pt), M(CO)5 (M = Fe, Ru, Os), and M(CO)6 (M = Cr, Mo, W) by a Quasirelativistic Density Functional Method

  Jian Li;Georg Schreckenbach;Tom Ziegler

  617
  Citations

• On the calculation of bonding energies by the Hartree Fock Slater method

  Tom Ziegler;Arvi Rauk

  540
  Citations

• Calculation of DFT-GIAO NMR shifts with the inclusion of spin-orbit coupling

  S. K. Wolff;T. Ziegler

  510
  Citations

• Calculation of bond energies in compounds of heavy elements by a quasi-relativistic approach

  Tom Ziegler;Evert Jan Baerends;Jaap G. Snijders;Walter Ravenek

  506
  Citations

• Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules

  Jochen Autschbach;Tom Ziegler;Stan J. A. van Gisbergen;Evert Jan Baerends

  492
  Citations

• The Role of Bulky Substituents in Brookhart-Type Ni(II) Diimine Catalyzed Olefin Polymerization: A Combined Density Functional Theory and Molecular Mechanics Study

  Liqun Deng;Tom K. Woo;Luigi Cavallo;and Peter M. Margl

  445
  Citations

• Theoretical methods of potential use for studies of inorganic reaction mechanisms.

  Tom Ziegler;Jochen Autschbach

  436
  Citations

• Optimization of molecular structures by self‐consistent and nonlocal density‐functional theory

  Liangyou Fan;Tom Ziegler

  387
  Citations

• A Density Functional Study of SN2 Substitution at Square-Planar Platinum(II) Complexes

  Jason Cooper;Tom Ziegler

  366
  Citations

• Relativistic effects on bonding

  T. Ziegler;J. G. Snijders;E. J. Baerends

  361
  Citations

• The 1994 Alcan Award Lecture Density functional theory as a practical tool in studies of organometallic energetics and kinetics. Beating the heavy metal blues with DFT

  Tom Ziegler

  359
  Citations