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1996 • 177,386 citations

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1993 • 95,597 citations

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1988 • 93,162 citations

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1988 • 50,231 citations

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2010 • 42,380 citations

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2006 • 26,616 citations

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2005 • 23,674 citations

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

1994 • 20,515 citations

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1986 • 17,918 citations

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1999 • 16,098 citations

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2008 • 11,869 citations

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2006 • 6,855 citations

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2003 • 6,356 citations

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2009 • 5,489 citations

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2004 • 5,180 citations

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2004 • 4,682 citations

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1997 • 3,329 citations

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2009 • 3,281 citations

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2006 • 3,065 citations

Comment on “Generalized Gradient Approximation Made Simple”

1998 • 2,569 citations

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2011 • 2,374 citations

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2003 • 1,965 citations

Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations

2002 • 1,854 citations

Theory of Intermolecular Forces

1969 • 1,766 citations

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

2006 • 1,755 citations

Integral approximations for LCAO-SCF calculations

1993 • 1,619 citations

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1984 • 1,549 citations

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2005 • 1,533 citations

The Theory of Intermolecular Forces

1996 • 1,516 citations

RI-MP2: first derivatives and global consistency

1997 • 1,395 citations

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2005 • 1,367 citations

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2002 • 1,311 citations

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2006 • 1,065 citations

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2003 • 1,059 citations

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2001 • 1,007 citations

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2010 • 989 citations

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2005 • 871 citations

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2002 • 787 citations

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2007 • 701 citations

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2006 • 629 citations

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1977 • 532 citations

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2009 • 525 citations

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2005 • 468 citations

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

2009 • 398 citations

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2009 • 371 citations

Nonlocal van der Waals Density Functional Made Simple

2009 • 363 citations

Basis set consistent revision of the S22 test set of noncovalent interaction energies

2010 • 344 citations

Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost

2008 • 336 citations

Intermolecular Interactions

2006 • 314 citations

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2009 • 299 citations

Accurate Calculation of the Heats of Formation for Large Main Group Compounds with Spin-Component Scaled MP2 Methods

2005 • 265 citations

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1975 • 257 citations

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2010 • 216 citations

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2007 • 207 citations

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2004 • 186 citations

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2009 • 164 citations

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2010 • 163 citations

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2004 • 162 citations

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2003 • 161 citations

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2010 • 143 citations

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1974 • 134 citations

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1976 • 114 citations

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2010 • 113 citations

Statistical mechanical theory for steady state systems. II. Reciprocal relations and the second entropy

2005 • 86 citations

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2000 • 81 citations

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2000 • 75 citations

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2010 • 61 citations

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2010 • 61 citations

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2009 • 44 citations

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1999 • 37 citations

The refinement of the structure of hexabromoethane

1972 • 16 citations