Multiplescattering method based on overlapping atomic spheres with application to the TCNQ molecule
- Frank Herman
- Arthur R. Williams
- et al.
- 2003
- The Journal of Chemical Physics
Publications
This is our catalog of publications authored by IBM researchers, in collaboration with the global research community. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.
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954 results at The Journal of Chemical Physics
Study of the structure of molecular complexes. VI. Dimers and small clusters of water molecules in the Hartree-Fock approximation
- H. Kistenmacher
- G.C. Lie
- et al.
- 2003
- The Journal of Chemical Physics
Study of the electronic structure of molecules. XXI. Correlation energy corrections as a functional of the Hartree-Fock density and its application to the hydrides of the second row atoms
- George C. Lie
- Enrico Clementi
- 2003
- The Journal of Chemical Physics
Study of the structure of molecular complexes. VII. Effect of correlation energy corrections to the Hartree-Fock water-water potential on Monte Carlo simulations of liquid water
- H. Kistenmacher
- H. Popkie
- et al.
- 2003
- The Journal of Chemical Physics
Improved potentials for Ne+Ar, Ne+Kr, and Ne+Xe
- C.Y. Ng
- Y.T. Lee
- et al.
- 2003
- The Journal of Chemical Physics
Simple basis sets for molecular wavefunctions containing atoms from Z = 2 to Z = 54
- Caria Roetti
- Enrico Clementi
- 2003
- The Journal of Chemical Physics
Study of the structure of molecular complexes. VIII. Small clusters of water molecules surrounding Li+, Na+, K+, F-, and Cl- ions
- H. Kistenmacher
- H. Popkie
- et al.
- 2003
- The Journal of Chemical Physics
Study of the electronic structure of molecules XXII. Additional ab initio computations for the barrier to internal rotation in polynucleotide chains
- George C. Lie
- Enrico Clementi
- 2003
- The Journal of Chemical Physics
Analytical Hartree-Fock functions for positive ions from lithium to xenon
- Carla Roetti
- Enrico Clementi
- 2003
- The Journal of Chemical Physics
Monte Carlo simulation of physical clusters of water molecules
- Farid F. Abraham
- 2003
- The Journal of Chemical Physics