On the Importance of Electron Correlation Effects for the π‐π Interactions in Cyclophanes

Generalized Gradient Approximation Made Simple

1996 • 177,386 citations

Density-functional thermochemistry. III. The role of exact exchange

1993 • 95,597 citations

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

1989 • 29,475 citations

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

1994 • 20,515 citations

Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

1992 • 14,432 citations

Note on an Approximation Treatment for Many-Electron Systems

1934 • 13,955 citations

Density-functional theory of atoms and molecules

1989 • 12,968 citations

The Cambridge Structural Database: a quarter of a million crystal structures and rising

2002 • 10,169 citations

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

1994 • 8,542 citations

A Chemist's Guide to Density Functional Theory

2001 • 4,783 citations

Expanded sequence dependence of thermodynamic parameters improves prediction of RNA secondary structure

1999 • 3,775 citations

Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

1973 • 3,081 citations

Molecular Electronic‐Structure Theory

2000 • 2,381 citations

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

2002 • 1,854 citations

Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies

2003 • 1,655 citations

Integral approximations for LCAO-SCF calculations

1993 • 1,619 citations

On some approximations in applications of Xα theory

1979 • 1,413 citations

RI-MP2: first derivatives and global consistency

1997 • 1,395 citations

Estimates of the Ab Initio Limit for π−π Interactions: The Benzene Dimer

2002 • 1,256 citations

Coulombic potential energy integrals and approximations

1973 • 991 citations

Thermodynamic parameters for DNA sequences with dangling ends

2000 • 352 citations

The crystal and molecular structure of 1,1,2,2,9,9,10,10-octafluoro-[2,2]paracyclophane and a reinvestigation of the structure of [2,2]paracyclophane

1972 • 269 citations

Large-scale correlated electronic structure calculations: the RI-MP2 method on parallel computers

1996 • 234 citations

Systematic quantum chemical study of DNA‐base tautomers

2003 • 180 citations

High-level ab initio computations of structures and interaction energies of naphthalene dimers: Origin of attraction and its directionality

2003 • 176 citations

Helium dimer dispersion forces and correlation potentials in density functional theory

2002 • 147 citations

Improved third‐order Møller–Plesset perturbation theory

2003 • 120 citations

648. lin-Poly-p-xylylene. Part II. The crystal structure of di-p-xylylene

1953 • 97 citations

Use of a 3D structure data base for understanding sequence-dependent conformational aspects of DNA

1997 • 76 citations

Crystal Structure of Cyclophanes

1983 • 74 citations

Small, strained cyclophanes with methine hydrogens projected toward the centers of aromatic rings

1989 • 57 citations

Theoretical Study on the Molecular Distortions in [2.2]Paracyclophane and Cyclobutane

1998 • 45 citations

The crystal structure of 4,12-dimethyl[2,2]metacyclophane

1962 • 44 citations

A Concise Set of “Large”, Symmetric Molecules for Evaluation of Modern Computational Methods

2001 • 37 citations

Distinctive Normal Harmonic Vibrations of [2.2]Paracyclophane

1997 • 36 citations

Medium-sized cyclophanes. Part 18. 5-tert-Butyl-8-substituted [2.2]metaparacyclophanes: preparation, X-Ray diffraction studies, and their treatment with Lewis acids in benzene

1992 • 25 citations

Experimental and theoretical studies of a chiral azulenophane: synthesis, structure and circular dichroism spectra of 14,17-dimethyl[2](1,3)azuleno[2]paracyclophane

1999 • 12 citations

The First 1,10-Diaza[2.2]metacyclophanes – Strained Medium Membered Heterocycles⋆

1998 • 9 citations