Jeffrey R. Reimers

A practical method for the use of curvilinear coordinates in calculations of normal-mode-projected displacements and Duschinsky rotation matrices for large molecules

Jeffrey R. Reimers · The Journal of Chemical Physics · 2001 · 664 citations

Engineering, Vibrational Modes, Computational Chemistry +25

Intermolecular potential functions and the properties of water

Jeffrey R. Reimers, R.O. Watts, Michael L. Klein · Chemical Physics · 1982 · 392 citations

Interfacial Process, Intermolecular Potential Functions, Hydrogen-bonded Liquid +4

Density Functional Theory for Charge Transfer:  The Nature of the N-Bands of Porphyrins and Chlorophylls Revealed through CAM-B3LYP, CASPT2, and SAC-CI Calculations

Zheng-Li Cai, Maxwell J. Crossley, Jeffrey R. Reimers et al. · The Journal of Physical Chemistry B · 2006 · 364 citations

Sac-ci Calculations, Engineering, Charge Transfer +16

Failure of density-functional theory and time-dependent density-functional theory for large extended π systems

Zheng-Li Cai, Karina Sendt, Jeffrey R. Reimers · The Journal of Chemical Physics · 2002 · 330 citations

Localized Excited State, Engineering, Many-body Quantum Physic +17

Formalism, analytical model, and <i>a priori</i> Green’s-function-based calculations of the current–voltage characteristics of molecular wires

Lachlan E. Hall, Jeffrey R. Reimers, Noel S. Hush et al. · The Journal of Chemical Physics · 2000 · 272 citations

Engineering, Tight Binding, Current–voltage Characteristics +20