Concepedia

DFT studies: from molecules and molecular environments to surfaces and solids

B. Delley

Computational Materials Science · 2000 · 289 citations · 8 references

DOI

Concepts

References

8

An all-electron numerical method for solving the local density functional for polyatomic molecules

B. Delley · The Journal of Chemical Physics · 1990 · 10.5K citations · Full text

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COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

Andreas Klamt, Gerrit Schüürmann · Journal of the Chemical Society Perkin Transactions 2 · 1993 · 9.4K citations

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Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation

Larry A. Curtiss, Krishnan Raghavachari, Paul C. Redfern et al. · The Journal of Chemical Physics · 1997 · 2.1K citations

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Fast Calculation of Electrostatics in Crystals and Large Molecules

B. Delley · The Journal of Physical Chemistry · 1996 · 961 citations

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A scattering theoretic approach to scalar relativistic corrections on bonding

B. Delley · International Journal of Quantum Chemistry · 1998 · 276 citations

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