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

L. Campana; A. Selloni; J. Weber; A. Goursot

doi:10.1021/jp971167q

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

Classical and First Principles Molecular Dynamics Simulations in Material Science: Application to Structural and Dynamical Properties of Free and Supported Clusters

Stability of Materials - NATO ASI Series ◽

10.1007/978-1-4613-0385-5_19 ◽

1996 ◽

pp. 295-324 ◽

Cited By ~ 1

Author(s):

Carlo Massobrio ◽

Philippe Blandin

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Material Science ◽

Supported Clusters ◽

Dynamical Properties ◽

Science Application ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text

A first principles molecular dynamics study of lithium atom solvation in binary liquid mixture of water and ammonia: Structural, electronic, and dynamical properties

The Journal of Chemical Physics ◽

10.1063/1.3511702 ◽

2011 ◽

Vol 134 (2) ◽

pp. 024519 ◽

Cited By ~ 12

Author(s):

Subha Pratihar ◽

Amalendu Chandra

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Lithium Atom ◽

Liquid Mixture ◽

Binary Liquid Mixture ◽

Binary Liquid ◽

Dynamical Properties ◽

First Principles Molecular Dynamics

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

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

The Journal of Chemical Physics ◽

10.1063/1.1908913 ◽

2005 ◽

Vol 122 (20) ◽

pp. 204510 ◽

Cited By ~ 153

Author(s):

P. H.-L. Sit ◽

Nicola Marzari

Keyword(s):

Molecular Dynamics ◽

Heavy Water ◽

First Principles ◽

Ambient Conditions ◽

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

Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/jp4123002 ◽

2014 ◽

Vol 118 (17) ◽

pp. 8944-8951 ◽

Cited By ~ 33

Author(s):

Patrick Huang ◽

Tuan Anh Pham ◽

Giulia Galli ◽

Eric Schwegler

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Properties ◽

Infrared Spectra ◽

First Principles ◽

Water Interface ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text

Anharmonic lattice dynamics ofAg2Ostudied by inelastic neutron scattering and first-principles molecular dynamics simulations

Physical Review B ◽

10.1103/physrevb.89.054306 ◽

2014 ◽

Vol 89 (5) ◽

Cited By ~ 23

Author(s):

Tian Lan ◽

Chen W. Li ◽

J. L. Niedziela ◽

Hillary Smith ◽

Douglas L. Abernathy ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Lattice Dynamics ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Anharmonic Lattice ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text