175 citations · 282 across the 21 of their papers we have counts for
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Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping on the -Linker of Carbazole-Based Systems
Ram Dhari Pandey, Marta Galynska, Katharina Boguslawski +1
This work presents an innovative computational study of domain-based charge transfer that leverages the localized orbitals of pair coupled cluster doubles (pCCD). This method enabl…
Efficient and reliable modeling of large -electron systems with the Pariser--Parr--Pople Hamiltonian and pCCD-based methods
Zahra Karimi, Somayeh Ahmadkhani, Katharina Boguslawski +1
Model Hamiltonians offer a cost-effective way to capture the key physics of large -conjugated systems. In this work, we combine the Pariser--Parr--Pople (PPP) model Hamiltonian…
Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods
Seyedehdelaram Jahani, Somayeh Ahmadkhani, Katharina Boguslawski +1
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluste…