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Highly Cited

2009

Highly Cited

2009

The Karhunen-Lo eve basis functions, more frequently referred to as principal components or empirical orthogonal functions (EOFs… Expand

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Highly Cited

2005

Highly Cited

2005

Abstract We present the Gaussian and plane waves (GPW) method and its implementation in Quickstep which is part of the freely… Expand

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Highly Cited

1996

Highly Cited

1996

Scaling factors for obtaining fundamental vibrational frequencies, low-frequency vibrations, zero-point vibrational energies… Expand

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Highly Cited

1994

Highly Cited

1994

Abstract : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral… Expand

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Highly Cited

1992

Highly Cited

1992

The calculation of accurate electron affinities (EAs) of atomic or molecular species is one of the most challenging tasks in… Expand

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Highly Cited

1992

Highly Cited

1992

Various contracted Gaussian basis sets for atoms up to Kr are presented which have been determined by optimizing atomic self… Expand

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Highly Cited

1992

Highly Cited

1992

Although Bayesian analysis has been in use since Laplace, the Bayesian method of model-comparison has only recently been… Expand

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Highly Cited

1991

Highly Cited

1991

The Gaussian‐2 theoretical procedure (G2 theory), based on ab initio molecular orbital theory, for calculation of molecular… Expand

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Highly Cited

1986

Highly Cited

1986

The quantum chemistry literature containa references to a plethora of basis seta, currently numbering almost 100. While… Expand

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Highly Cited

1982

Highly Cited

1982

The 6‐31G* and 6‐31G** basis sets previously introduced for first‐row atoms have been extended through the second‐row of the… Expand

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