29 citations · 52 across the 7 of their papers we have counts for
7 papers
Radical Anion Functionalization of Two-Dimensional Materials as a Means of Engineering Simultaneously High Electronic and Ionic Conductivity Solids
Karoly Nemeth
A radical anion based functionalization of the basal plane of two-dimensional (2D) materials is proposed in the present study. Simple charge neutral radical functionalizations typi…
Simultaneous Oxygen and Boron Trifluoride Functionalization of Hexagonal Boron Nitride: A Designer Cathode Material for Energy Storage
Karoly Nemeth
Covalent functionalization is a way to tune the electrochemical properties of hexagonal boron nitride (h-BN) monolayers. The wide band gap insulator h-BN may become metallic conduc…
The Synthesis of Ternary Acetylides with Tellurium: Li2TeC2 and Na2TeC2
Karoly Nemeth, Aditya K. Unni, Christopher Kalnmals +2
The synthesis of ternary acetylides Li2TeC2 and Na2TeC2 is presented as the first example of ternary acetylides with metalloid elements instead of transition metals. The synthesis…
Ultrahigh Energy Density Li-ion Batteries Based on Cathodes of 1D Metals with -Li-N-B-N- Repeating Units in alpha-LixBN2 (1<x<3)
Karoly Nemeth
Ultrahigh energy density batteries based on alpha-Li_xBN2 (1<x<3) positive electrode materials are predicted using density functional theory calculations. The utilization of the re…
Materials Design by Quantum-Chemical and other Theoretical/Computational Means: Applications to Energy Storage and Photoemissive Materials
Karoly Nemeth
The present paper discusses some recent developments in the field of rational design for energy storage and photoemissive materials. Recent and new examples of designer materials f…
CO2/oxalate Cathodes as Safe and Efficient Alternatives in High Energy Density Metal-Air Type Rechargeable Batteries
Karoly Nemeth, George Srajer
We present theoretical analysis on why and how rechargeable metal-air type batteries can be made significantly safer and more practical by utilizing CO2/oxalate conversions instead…
Geometry Optimization of Crystals by the Quasi-Independent Curvilinear Coordinate Approximation
Karoly Nemeth, Matt Challacombe
The quasi-independent curvilinear coordinate approximation (QUICCA) method [K. Németh and M. Challacombe, J. Chem. Phys. {\bf 121}, 2877, (2004)] is extended to the optimization of…