Georg Schreckenbach

Overview

Best Publications

• QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

  Paul Sherwood;Alex H. de Vries;Martyn F. Guest;Georg Schreckenbach

  1155
  Citations

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

  Georg Schreckenbach;Tom Ziegler

  939
  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

• Polythiophene: From Fundamental Perspectives to Applications

  Thaneshwor P. Kaloni;Patrick K. Giesbrecht;Georg Schreckenbach;Michael S. Freund

  440
  Citations

• Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli‐type Hamiltonian. The application to transition metal complexes

  Georg Schreckenbach;Tom Ziegler

  357
  Citations

• Theoretical Studies of the Properties and Solution Chemistry of AnO22+and AnO2+Aquo Complexes for An = U, Np, and Pu

  P. Jeffrey Hay;Richard L. Martin;Georg Schreckenbach

  328
  Citations

• Calculation of the G-Tensor of Electron Paramagnetic Resonance Spectroscopy Using Gauge-Including Atomic Orbitals and Density Functional Theory

  Georg Schreckenbach;Tom Ziegler

  311
  Citations

• Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2− (X=F, Cl, OH) and AnF6 (An=U, Np, Pu)

  Georg Schreckenbach;P. Jeffrey Hay;Richard L. Martin

  286
  Citations

• Density functional calculations of NMR chemical shifts and ESR g-tensors

  Georg Schreckenbach;Tom Ziegler

  282
  Citations

• Density functional studies of actinyl aquo complexes studied using small-core effective core potentials and a scalar four-component relativistic method.

  Grigory A. Shamov;Georg Schreckenbach

  272
  Citations

• Theoretical Actinide Molecular Science

  Georg Schreckenbach;Grigory A. Shamov

  268
  Citations

• The calculation of NMR shielding tensors based on density functional theory and the frozen‐core approximation

  Georg Schreckenbach;Tom Ziegler

  199
  Citations

• Strongly coupled binuclear uranium-oxo complexes from uranyl oxo rearrangement and reductive silylation

  Polly L. Arnold;Guy M. Jones;Samuel O. Odoh;Georg Schreckenbach

  186
  Citations

• Large Enhancement and Tunable Band Gap in Silicene by Small Organic Molecule Adsorption

  Thaneshwor P. Kaloni;Georg Schreckenbach;Michael S. Freund

  186
  Citations

• Crown Ether Inclusion Complexes of the Early Actinide Elements, [AnO2(18-crown-6)]n+, An = U, Np, Pu and n = 1, 2 : A Relativistic Density Functional Study

  Grigory A. Shamov;Georg Schreckenbach;Richard L. Martin;P. Jeffrey Hay

  176
  Citations

• Theoretical Study of Stable Trans and Cis Isomers in [UO2(OH)4]2- Using Relativistic Density Functional Theory

  G. Schreckenbach;P.J. Hay;R.L. Martin

  176
  Citations

• Molecular Recognition of Hydrophilic Molecules in Water by Combining the Hydrophobic Effect with Hydrogen Bonding.

  Huan Yao;Huan Yao;Hua Ke;Xiaobin Zhang;San-Jiang Pan

  174
  Citations

• A Comparative Relativistic DFT and Ab Initio Study on the Structure and Thermodynamics of the Oxofluorides of Uranium(IV), (V) and (VI)

  Grigory A. Shamov;Georg Schreckenbach;Thach N. Vo

  171
  Citations

• Oxo-Functionalization and Reduction of the Uranyl Ion through Lanthanide-Element Bond Homolysis: Synthetic, Structural, and Bonding Analysis of a Series of Singly Reduced Uranyl–Rare Earth 5f1-4fn Complexes

  Polly L. Arnold;Emmalina Hollis;Gary S. Nichol;Jason B. Love

  158
  Citations

• First Bond Dissociation Energy of M(CO)6 (M = Cr, Mo, W ) Revisited: The Performance of Density Functional Theory and the Influence of Relativistic Effects

  Jian Li;Georg Schreckenbach;Tom Ziegler

  137
  Citations