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20122026
most citedAn Accurate and Linear Scaling Method to Calculate Charge-Transfer Excitation Energies and Diabatic Couplings

89 citations · 759 across the 34 of their papers we have counts for

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Showing 2013Show all

2 papers · 1 filter

physics.chem-ph2013

Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems

Pablo Ramos, Michele Pavanello

In the past two decades, many research groups worldwide have tried to understand and categorize simple regimes in the charge transfer of such biological systems as DNA. Theoretical…

physics.chem-ph2013★ 21 cited

Calculating Hyperfine Couplings in Large Ionic Crystals Containing Hundreds of QM Atoms: Subsystem DFT is the Key

Ruslan Kevorkyants, Xiqiao Wang, David M. Close +1

We present an application of the linear scaling Frozen Density Embedding (FDE) formulation of subsystem DFT to the calculation of isotropic hyperfine coupling constants (hfccs) of…