A first principles molecular dynamics study of excess electron and lithium atom solvation in water–ammonia mixed clusters: Structural, spectral, and dynamical behaviors of [(H2O)5NH3]− and Li(H2O)5NH3 at finite temperature

Excess Electron and Lithium Atom Solvation in Water Clusters at Finite Temperature: An ab Initio Molecular Dynamics Study of the Structural, Spectral, and Dynamical Behavior of (H2O)6−and Li(H2O)6

The Journal of Physical Chemistry A ◽

10.1021/jp103139c ◽

2010 ◽

Vol 114 (44) ◽

pp. 11869-11878 ◽

Cited By ~ 12

Author(s):

Subha Pratihar ◽

Amalendu Chandra

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Finite Temperature ◽

Lithium Atom ◽

Water Clusters ◽

Dynamical Behavior ◽

Excess Electron ◽

Ab Initio Molecular Dynamics

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 ◽

Water Film Adsorbed on the α-Al2O3(0001) Surface: Structural Properties and Dynamical Behaviors from First-Principles Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b10695 ◽

2016 ◽

Vol 120 (10) ◽

pp. 5398-5409 ◽

Cited By ~ 19

Author(s):

Shang-Yi Ma ◽

Li-Ming Liu ◽

Shao-Qing Wang

Keyword(s):

Molecular Dynamics ◽

Structural Properties ◽

First Principles ◽

Water Film ◽

Dynamical Behaviors ◽

Α Al2o3 ◽

Dynamics Simulations ◽

Finite-temperature phonon dispersion and vibrational dynamics of BaTiO3 from first-principles molecular dynamics

Physical Review B ◽

10.1103/physrevb.105.014304 ◽

2022 ◽

Vol 105 (1) ◽

Author(s):

Xiaohan Zhang ◽

Chunyi Zhang ◽

Cui Zhang ◽

Ping Zhang ◽

Wei Kang

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Finite Temperature ◽

Phonon Dispersion ◽

Vibrational Dynamics ◽

Finite-temperature infrared and Raman spectra of high-pressure hydrogen from first-principles molecular dynamics

Physical Review B ◽

10.1103/physrevb.98.144301 ◽

2018 ◽

Vol 98 (14) ◽

Cited By ~ 4

Author(s):

Chunyi Zhang ◽

Cui Zhang ◽

Mohan Chen ◽

Wei Kang ◽

Zhuowei Gu ◽

...

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Raman Spectra ◽

First Principles ◽

Finite Temperature ◽

Infrared And Raman Spectra ◽

Pressure Hydrogen ◽

Finite-temperature characterization of organometallic systems from first-principles molecular dynamics simulations

10.1063/1.47651 ◽

1995 ◽

Author(s):

Peter Margl ◽

Karlheinz Schwarz ◽

Peter E. Blöchl

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Finite Temperature ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics ◽

Organometallic Systems

Finite‐temperature characterization of ferrocene from first‐principles molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.466814 ◽

1994 ◽

Vol 100 (11) ◽

pp. 8194-8203 ◽

Cited By ~ 38

Author(s):

Peter Margl ◽

Karlheinz Schwarz ◽

Peter E. Blöchl

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Finite Temperature ◽

Dynamics Simulations ◽

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 ◽

First Principles ◽

Cathode Surface ◽

Electrochemical Machining ◽

Etching Process ◽

Ultrapure Water ◽

Dynamics Simulations ◽

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 ◽

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 ◽