Walter Thiel
www.kofo.mpg.de
0000-0001-6780-0350
515 papers found
Refreshing results…
A semiempirical approach to nonlinear optical properties of large molecules at the MNDO and level
Hybrid models for combined quantum mechanical and molecular mechanical approaches
How does helium get into buckminsterfullerene?
Extension of MNDO to d orbitals : parameters and results for the second-row elements and for the zinc group
Can Large Fullerenes Be Spherical?
The Molecular Structures and Conformations of Bis(dichlorosilyl)amine and Bis(dichlorosilyl)methylamine in the Gas Phase: Determination by Electron Diffraction and by ab Initio Calculations
Ab initio helium NMR chemical shifts of endohedral fullerene compounds He@Cn (n = 32−180)
Magnetic properties of C60H36 isomers
Theoretical study of the vibrational spectra of the transition metal carbonyls M(CO)6 [M=Cr, Mo, W], M(CO)5 [M=Fe, Ru, Os], and M(CO)4 [M=Ni, Pd, Pt]
The Vibrational-Spectrum of Fluorochloroethyne Fcccl - Ab-Initio Calculations and High-Resolution Infrared Studies
Theoretical approaches to anharmonic resonances
Ab-Initio Computation of Se-77 Nmr Chemical-Shifts With the Iglo-Scf, the Giao-Scf, and the Giao-Mp2 Methods
Experimental and theoretical infrared intensities of the fundamental bands of zinc, cadmium and mercury dimethyls : electro-optical parameters, atomic polar tensors and effective atomic charges
Multipoles and symmetry
Parallelization in quantum chemistry : the MNDO code
The anharmonic force fields of arsine, stibine, and bismutine
Extension of MNDO to d orbitals: parameters and results for silicon
Theoretical study of stable silylenes and germylenes
Theoretical study of the harmonic and anharmonic force fields of phosphorus pentafluoride
Ab initio calculations on monohalogenophosphanes PH2X (X=F,Cl,Br,I), and experimental detection and characterization of PH2F and PH2Cl by high resolution infrared spectroscopy
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