Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics

We report a first principles molecular dynamics (FPMD) study of the structures, acidity constants (pKa) and redox potentials (E0) of uranyl (UO22+) from ambient conditions to 573 K.

Download Full-text

First-Principles Molecular Dynamics Simulations of Silicate Melts: Structural and Dynamical Properties

Reviews in Mineralogy and Geochemistry ◽

10.2138/rmg.2010.71.17 ◽

2010 ◽

Vol 71 (1) ◽

pp. 355-389 ◽

Cited By ~ 21

Author(s):

B. B. Karki

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Silicate Melts ◽

Dynamical Properties ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text

17. First-Principles Molecular Dynamics Simulations of Silicate Melts: Structural and Dynamical Properties

Theoretical and Computational Methods in Mineral Physics ◽

10.1515/9781501508448-019 ◽

2010 ◽

pp. 355-390 ◽

Cited By ~ 2

Author(s):

Bijaya B. Karki

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Silicate Melts ◽

Dynamical Properties ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text

Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional

Physical Chemistry Chemical Physics ◽

10.1039/c1cp21890e ◽

2011 ◽

Vol 13 (44) ◽

pp. 19943 ◽

Cited By ~ 53

Author(s):

Matthew J. McGrath ◽

I.-Feng William Kuo ◽

J. Ilja Siepmann

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Hydrogen Fluoride ◽

First Principles ◽

Density Functional ◽

Ambient Conditions ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text

Cation Siting and Dynamical Properties of Zeolite Offretite from First-Principles Molecular Dynamics

The Journal of Physical Chemistry B ◽

10.1021/jp971167q ◽

1997 ◽

Vol 101 (48) ◽

pp. 9932-9939 ◽

Cited By ~ 25

Author(s):

L. Campana ◽

A. Selloni ◽

J. Weber ◽

A. Goursot

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Dynamical Properties ◽

First Principles Molecular Dynamics

Download Full-text

A Study on Electrochemical Machining Method in Ultrapure Water-First-Principles Molecular-Dynamics Simulations of Etching Process on Al(001) Cathode Surface-

Journal of the Japan Society for Precision Engineering ◽

10.2493/jjspe.69.1332 ◽

2003 ◽

Vol 69 (9) ◽

pp. 1332-1336

Author(s):

Hidekazu GOTO ◽

Kikuji HIROSE ◽

Yasushi TOMA ◽

Itsuki KOBATA ◽

Takashi INADA ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Cathode Surface ◽

Electrochemical Machining ◽

Etching Process ◽

Ultrapure Water ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text

Thermal conductivity and transport modes in glassy GeTe4 by first-principles molecular dynamics

Physical Review Materials ◽

10.1103/physrevmaterials.3.105401 ◽

2019 ◽

Vol 3 (10) ◽

Cited By ~ 1

Author(s):

Thuy-Quynh Duong ◽

Carlo Massobrio ◽

Guido Ori ◽

Mauro Boero ◽

Evelyne Martin

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

First Principles ◽

Transport Modes ◽

First Principles Molecular Dynamics

Download Full-text

Dynamics of an atomic switch computed by first-principles molecular dynamics

Physical Review B ◽

10.1103/physrevb.52.5243 ◽

1995 ◽

Vol 52 (7) ◽

pp. 5243-5246 ◽

Cited By ~ 10

Author(s):

P. von Allmen ◽

K. Hess

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Atomic Switch ◽

First Principles Molecular Dynamics

Download Full-text