97 citations · 262 across the 12 of their papers we have counts for
6 papers · 1 filter
Definition of the Pnictogen Bond: A Perspective
Arpita Varadwaj, Pradeep R. Varadwaj, Helder M. Marques +1
This article proposes a definition for the term pnictogen bond and lists its donors, acceptors, and characteristic features. These may be invoked to identify this specific subset o…
Comment on "Extended Halogen Bonding between Fully Fluorinated Aromatic Molecules: Kawai et al., ACS Nano, 2015, 9, 2574"
Arpita Varadwaj, Pradeep R. Varadwaj, Helder M. Marques +1
The nature of fluorine-centered noncovalent interactions between Fully Fluorinated aromatic molecules is revisited.
Organic-Inorganic Hybrid CH3NH3PbI3 Perovskite Solar Cell Nanoclusters: Revealing Ultra-Strong Hydrogen Bonding and Mulliken Inner Complexes and Their Implication in Materials Design
Arpita Varadwaj, Pradeep R Varadwaj, Koichi Yamashita
Methylammonium lead iodide (CH3NH3PbI3) perovskite solar cell has produced a remarkable breakthrough in the photovoltaic history of solar cell technology because of its outstanding…
Semiclassical quantization of nonadiabatic systems with hopping periodic orbits
Mikiya Fujii, Koichi Yamashita
We present a semiclassical quantization condition, i.e., quantum-classical correspondence, for steady states of nonadiabatic systems consisting of fast and slow degrees of freedom…
The penetration barrier of water through graphynes' pores: first-principles predictions and force field optimization
Massimiliano Bartolomei, Estela Carmona-Novillo, Marta I. Hernández +4
Graphynes are novel two-dimensional carbon-based materials that -due to their nanoweb-like structure- have been proposed as molecular filters, especially for water purification tec…
Exact Electronic Potentials in Coupled Electron-Ion Dynamics
Yasumitsu Suzuki, Ali Abedi, Neepa T. Maitra +2
We develop a novel approach to the coupled motion of electrons and ions that focuses on the dynamics of the electronic subsystem. Usually the description of electron dynamics invol…