922 citations · 1.6k across the 25 of their papers we have counts for
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physics.chem-ph2019★ 7 cited
Charge-Transfer Selectivity and Quantum Interference in Real-Time Electron Dynamics: Gaining Insights from Time-Dependent Configuration Interaction Simulations
Raghunathan Ramakrishnan
Many-electron wavepacket dynamics based on time-dependent configuration interaction (TDCI) is a numerically rigorous approach to quantitatively model electron-transfer across molec…
physics.chem-ph2019★ 26 cited
The Chemical Space of B, N-substituted Polycyclic Aromatic Hydrocarbons: Combinatorial Enumeration and High-Throughput First-Principles Modeling
Sabyasachi Chakraborty, Prakriti Kayastha, Raghunathan Ramakrishnan
Combinatorial introduction of heteroatoms in the two-dimensional framework of aromatic hydrocarbons opens up possibilities to design compound libraries exhibiting desirable photovo…