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verify this result half quantitatively using a model kit as analog computer. The different sizes of C and Si are simulated with tetrahedral joints whose arm lengths differ[*] and the atoms are joined by flexible bonds (bent bonds). In disilabicyclo[l .1 .O]butane C,Si,H, (2) the region between the two C atoms does have a high ELF value (Fig. 1 c and 1 d).… (More)

- P J Knowles, M Sch¨utz, H.-J Werner
- 2007

Reliable ab initio electronic structure calculations require high-level treatment of electron correlation effects. For molecules in electronic ground states, single-reference correlation methods, which are based on the Hartree-Fock self-consistent field (SCF) wavefunctions as zeroth order approximation, are usually sufficient. Møller-Plesset perturbation… (More)

The transition state region of the F + H(2) reaction has been studied by photoelectron spectroscopy of FH(2)(-). New para and normal FH(2)(-)photoelectron spectra have been measured in refined experiments and are compared here with exact three-dimensional quantum reactive scattering simulations that use an accurate new ab initio potential energy surface for… (More)

Continuous measurements of airway pressure, gas flow, and tidal volume were made in 22 mechanically ventilated children, both during steady state conditions and following airway occlusion at end-inflation. For each child, three methods of analyzing the stored data were used to generate values of respiratory system compliance and resistance: 1)… (More)

- H.-J Werner, bullet C Braun, H.-J Wunderlich
- 2012

► Density functional theory (DFT) is a quantum mechanical modeling method to investigate electronic structure of many-body systems

- Ricardo André Fernandes, Da Mata, H.-J Werner, G Rauhut
- 2007

- R Pollet, F Colonna, T Leininger, H Stoll, H.-J Werner, A Savin
- 2001

The adiabatic connection procedure of density functional theory has been applied to two-and four-electron atomic systems by following a nonlinear path that leads from the noninteracting Kohn–Sham reference system to the physical one. We have calculated the exchange and correlation energies as the interaction strength is increased, as well as the densities… (More)

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