97 citations · 262 across the 12 of their papers we have counts for
12 papers
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…
Role of Quantum-Confinement in Anatase Nanosheets
Daniele Varsano, Giacomo Giorgi, Koichi Yamashita +1
Despite most of the applications of anatase nanostructures rely on photoexcited charge processes, yet profound theoretical understanding of fundamental related properties is lackin…
Halogen in Materials Design: Revealing the Nature of Hydrogen Bonding and Other Non-Covalent Interactions in the Polymorphic Transformations of Methylammonium Lead Tribromide Perovskite
Arpita Varadwaj, Pradeep R. Varadwaj, Helder M. Marques +1
Methylammonium lead tribromide perovskite (CH3NH3PbBr3, or MAPbBr3) as a photovoltaic material has attracted a great deal of recent interest. Factors that are important in their ap…
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.
Influence of the aggregate state on band structure and optical properties of C60 computed with different methods
Amrita Pal, Saeid Arabnejad, Koichi Yamashita +1
C60 and C60 based molecules are efficient acceptor and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initi…
Unraveling a Structure-Property Relationship for Methylammonium Lead/Tin Trihalide Organic-Inorganic Hybrid Perovskite Solar Cells
Arpita Varadwaj, Pradeep R. Varadwaj, Koichi Yamashita
The esoteric importance of intermolecular hydrogen bonding interaction to design novel methylammonium trihalide organic-inorganic hybrid perovskite solar cell materials is uncovere…
Why Do Eight Units of Methylammonium Enclose PbI6 Octahedron in Large-Scale Crystals of Methylammonium Lead Iodide Perovskite Solar Cell? An Answer from First-Principles Study
Pradeep R. Varadwaj, Arpita Varadwaj, Koichi Yamashita
Methylammonium lead triiodide (CH3NH3PbI3) perovskite solar cell is a gem in the list of photovoltaic semiconductors. Although there are numerous fundamental and technological ques…
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…
Electron-electron and electron-phonon correlation effects on the finite temperature electronic and optical properties of zb-GaN
Hiroki Kawai, Koichi Yamashita, Elena Cannuccia +1
We combine the effect of the electron-electron and electron-phonon interactions to study the electronic and optical properties of zb-GaN. We show that only by treating the two effe…