scholarly journals On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model

2003 ◽  
Vol 119 (18) ◽  
pp. 9538-9548 ◽  
Author(s):  
Regla Ayala ◽  
José M. Martı́nez ◽  
Rafael R. Pappalardo ◽  
Enrique Sánchez Marcos
Keyword(s):  
Interaction Potential ◽  
First Principles ◽  
Water Interaction ◽  
Study Development

A molecular dynamics study on Rh3+ hydration: development and application of a first principles hydrated ion–water interaction potential

2003 ◽  
Vol 111 (2-6) ◽  
pp. 101-109 ◽  
Author(s):  
José M. Martínez ◽  
Patrick J. Merkling ◽  
Rafael R. Pappalardo ◽  
Keith Refson ◽  
Enrique Sánchez Marcos
Keyword(s):  
Molecular Dynamics ◽  
Interaction Potential ◽  
First Principles ◽  
Water Interaction ◽  
Hydrated Ion

A first principles study of the acetylene–water interaction

2000 ◽  
Vol 112 (14) ◽  
pp. 6178-6189 ◽  
Author(s):  
Demeter Tzeli ◽  
Aristides Mavridis ◽  
Sotiris S. Xantheas
Keyword(s):  
First Principles ◽  
Water Interaction ◽  
First Principles Study

An accurate H2–H2 interaction potential from first principles

2000 ◽  
Vol 112 (10) ◽  
pp. 4465-4473 ◽  
Author(s):  
Phong Diep ◽  
J. Karl Johnson
Keyword(s):  
Interaction Potential ◽  
First Principles

Interaction potential models for bulk Zns, Zns nanoparticle, and Zns nanoparticle-PMMA from first-principles

2015 ◽  
Vol 36 (15) ◽  
pp. 1176-1186 ◽  
Author(s):  
Sadanandam Namsani ◽  
Nisanth N. Nair ◽  
Jayant K. Singh
Keyword(s):  
Interaction Potential ◽  
First Principles ◽  
Potential Models

Interaction potential of Al3+ in water from first principles calculations

1997 ◽  
Vol 106 (23) ◽  
pp. 9769-9780 ◽  
Author(s):  
Evgeny Wasserman ◽  
James R. Rustad ◽  
Sotiris S. Xantheas
Keyword(s):  
Interaction Potential ◽  
First Principles ◽  
First Principles Calculations
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