• Publications
  • Influence
Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory
The matrix elements needed in a CI‐SD, CEPA, MP2, or MP3 calculation with linear r12‐dependent terms for closed‐shell states are derived, both exactly and in a consistent approximate way. TheExpand
  • 469
  • 4
Synthesis, structure, and characterization of dinuclear copper(I) halide complexes with P^N ligands featuring exciting photoluminescence properties.
A series of highly luminescent dinuclear copper(I) complexes has been synthesized in good yields using a modular ligand system of easily accessible diphenylphosphinopyridine-type P^N ligands.Expand
  • 227
  • 4
Basis-set convergence of correlated calculations on water
The basis-set convergence of the electronic correlation energy in the water molecule is investigated at the second-order Mo/ller–Plesset level and at the coupled-cluster singles-and-doubles levelExpand
  • 1,535
  • 3
Basis set convergence of the interaction energy of hydrogen-bonded complexes
The Hartree-Fock and correlation contributions to the interaction energy of the hydrogen-bonded complexes (HF)2, (HCl)2, H2OHF, HCNHF, and (H2O)2 are computed in conventional calculations employingExpand
  • 284
  • 2
Computational determination of equilibrium geometry and dissociation energy of the water dimer
The equilibrium geometry and dissociation energy of the water dimer have been determined as accurately as technically possible. Various quantum chemical methods and high-quality basis sets haveExpand
  • 200
  • 2
Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations
The accuracy of standard ab initio wave-function calculations of atomization energies and reaction enthalpies has been assessed by comparing with experimental data for 16 small closed-shell moleculesExpand
  • 190
  • 2
Ab initio study of the interactions between CO(2) and N-containing organic heterocycles.
In the garden of dispersion: High-accuracy ab initio calculations are performed to determine the nature of the interactions and the most favorable geometries between CO(2) and heteroaromaticExpand
  • 142
  • 2
Basis set limit coupled cluster study of h-bonded systems and assessment of more approximate methods.
Hydrogen bonds are of utmost importance in both chemistry and biology. As the applicability of density functional theory and ab initio methods extends to ever larger systems and to liquids, anExpand
  • 73
  • 2
Synthesis of a pentasilapropellane. Exploring the nature of a stretched silicon-silicon bond in a nonclassical molecule.
We report on the successful synthesis of Si(5)Mes(6) (Mes = 2,4,6-trimethylphenyl), which consists of an archetypal [1.1.1] cluster core featuring two ligand-free, "inverted tetrahedral" bridgeheadExpand
  • 72
  • 2
Orbital-invariant formulation of the MP2-R12 method
Abstract The MP2-R12 method can be modified to make the resulting energy invariant with respect to orbital rotations within the occupied space. The present extension of the method can be readilyExpand
  • 129
  • 2