3 papers
cond-mat.mtrl-sci2018
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…
cond-mat.mtrl-sci2015
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…
physics.chem-ph2005
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…