Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups

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

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Electron Density, Chemical Thermodynamics, Engineering +13

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

Philip J. Stephens, F. J. Devlin, Cary F. Chabalowski et al. · The Journal of Physical Chemistry · 1994 · 22.5K citations

Vibrational Absorption, Engineering, Altmetric Attention Score +16

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 21.7K citations

Engineering, Proton-coupled Electron Transfer, Computational Chemistry +16

A new mixing of Hartree–Fock and local density-functional theories

Axel D. Becke · The Journal of Chemical Physics · 1993 · 16.2K citations

Density-Functional Theory for Time-Dependent Systems

Erich Runge, E. K. U. Gross · Physical Review Letters · 1984 · 8.5K citations

Quantum Dynamic, Electron Density, Deterministic Dynamical System +12