Conformational analysis of methylphenidate: comparison of molecular orbital and molecular mechanics methods

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

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Vibrational Absorption, Engineering, Altmetric Attention Score +16

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

Warren J. Hehre, R. Ditchfield, John A. Pople · The Journal of Chemical Physics · 1972 · 15.5K citations

Electron Density, Organic Molecules, Gaussian Functions +15

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Engineering, Altmetric Attention Score, Molecular Biology +18

A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

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Materials Science, Anisotropic Dielectrics, Theoretical Background +15

Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins

Richard D. Cramer, David E. Patterson, Jeffrey D. Bunce · Journal of the American Chemical Society · 1988 · 3.9K citations

Proteinlipid Interaction, Protein Assembly, Altmetric Attention Score +18