117 citations · 1.1k across the 40 of their papers we have counts for
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physics.chem-ph2019★ 38 cited
Revisiting Backbonding: The Influence of Orbitals on Metal-CO Bonds and Ligand Red Shifts
Daniel Koch, Yingqian Chen, Pavlo Golub +1
The concept of backbonding is widely used to explain the complex stabilities and CO stretch frequency red shifts of transition metal carbonyls. We theoretically investigate a n…
physics.chem-ph2017★ 9 cited
The Role of Weak Interactions in Characterizing Peptide Folding Preferences using a QTAIM Interpretation of the Ramachandran Plot (ϕ-ψ)
Roya Momen, Alireza Azizi, Lingling Wang +6
The Ramachandran plot is a potent way to understand structures of biomolecules, however, the original formulation of the Ramachandran plot only considers backbone conformations. We…
physics.chem-ph2013★ 6 cited
Effects of Nuclear Vibrations on the Energetics of Polythiophene: Quantized Energy Molecular Dynamics
Sergei Manzhos
Effects of nuclear dynamics on the energetics of polythiophene relevant for the performance of organic solar cells are studied for the first time. Nuclear motions change the expect…