Evidence for the existence of Li2S2 clusters in lithium–sulfur batteries: ab initio Raman spectroscopy simulation

Using density functional theory calculations and ab initio molecular dynamics simulations, we have observed a clear evidence of Li2S4 → Li2S2 transition by studying systematic changes in the simulated Raman spectra of (Li2S4)n, n = 1, 4, and 8, towards that of (Li2S2)8.

Download Full-text

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04667a ◽

2020 ◽

Author(s):

Lijuan Meng ◽

Jinlian Lu ◽

Yujie Bai ◽

Lili Liu ◽

Tang Jingyi ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Chemical Vapor Deposition ◽

Molecular Dynamics Simulations ◽

Vapor Deposition ◽

Density Functional ◽

Chemical Vapor ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

Download Full-text

Raman, Infrared, and Surface-Enhanced Raman Spectroscopy in Combination with ab Initio and Density Functional Theory Calculations on 10-Isopropyl-10H-phenothiazine-5-oxide

The Journal of Physical Chemistry A ◽

10.1021/jp021731j ◽

2003 ◽

Vol 107 (11) ◽

pp. 1811-1818 ◽

Cited By ~ 35

Author(s):

M. Bolboaca ◽

T. Iliescu ◽

Cs. Paizs ◽

F. D. Irimie ◽

W. Kiefer

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Surface Enhanced Raman Spectroscopy ◽

Functional Theory ◽

Surface Enhanced ◽

Surface Enhanced Raman

Download Full-text

High-pressure and high-temperature physical properties of LiF studied by density functional theory calculations and molecular dynamics simulations

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2018.01.037 ◽

2018 ◽

Vol 116 ◽

pp. 209-215 ◽

Cited By ~ 5

Author(s):

Xiao-Wei Sun ◽

Zi-Jiang Liu ◽

Wei-Long Quan ◽

Ting Song ◽

Rabah Khenata ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

High Pressure ◽

High Temperature ◽

Physical Properties ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations

Download Full-text

Studies on the Encapsulation of F–in Single Walled Nanotubes of Different Chiralities Using Density Functional Theory Calculations and Car–Parrinello Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp210668b ◽

2012 ◽

Vol 116 (23) ◽

pp. 5519-5528 ◽

Cited By ~ 9

Author(s):

P. Ravinder ◽

R. Mahesh Kumar ◽

V. Subramanian

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Single Walled Nanotubes ◽

Dynamics Simulations

Download Full-text

The H2S dimer revisited – Insights from wave-function and density functional theory methods. Ab initio molecular dynamics simulations of liquid H2S

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2020.112821 ◽

2020 ◽

Vol 1180 ◽

pp. 112821

Author(s):

Cláudio M. Lousada ◽

Pavel A. Korzhavyi

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Wave Function ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Ab Initio Molecular Dynamics ◽

Functional Theory ◽

Dynamics Simulations

Download Full-text

Developing efficient small molecule acceptors with sp2‐hybridized nitrogen at different positions by density functional theory calculations, molecular dynamics simulations and machine learning

Chemistry - A European Journal ◽

10.1002/chem.202103712 ◽

2021 ◽

Author(s):

Asif Mahmood ◽

Ahmad Irfan ◽

Jin-Liang Wang

Keyword(s):

Machine Learning ◽

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Small Molecule ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations

Download Full-text

Ab initio molecular dynamics studies of formic acid dimer colliding with liquid water

Physical Chemistry Chemical Physics ◽

10.1039/c8cp03857k ◽

2018 ◽

Vol 20 (36) ◽

pp. 23717-23725 ◽

Cited By ~ 4

Author(s):

Vesa Hänninen ◽

Garold Murdachaew ◽

Gilbert M. Nathanson ◽

R. Benny Gerber ◽

Lauri Halonen

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Formic Acid ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Density Functional ◽

Ab Initio Molecular Dynamics ◽

Functional Theory ◽

Dynamics Simulations

Ab initio molecular dynamics simulations of formic acid (FA) dimer colliding with liquid water at 300 K have been performed using density functional theory.

Download Full-text

Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface

The Journal of Chemical Physics ◽

10.1063/1.2140702 ◽

2005 ◽

Vol 123 (24) ◽

pp. 244706 ◽

Cited By ~ 6

Author(s):

N. Cruz Hernández ◽

Javier Fdez. Sanz

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Interaction Potentials ◽

Functional Theory ◽

Au Clusters ◽

Dynamics Simulations

Download Full-text

Density Functional Theory Ab Initio Molecular Dynamics and Combined Density Functional Theory and Molecular Dynamics Simulations

ACS Symposium Series - Combined Quantum Mechanical and Molecular Mechanical Methods ◽

10.1021/bk-1998-0712.ch010 ◽

1998 ◽

pp. 159-169 ◽

Cited By ~ 1

Author(s):

Dongqing Wei ◽

Dennis R. Salahub

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Ab Initio Molecular Dynamics ◽

Functional Theory ◽

Dynamics Simulations

Download Full-text

In search of new reconstructions of (001) α-quartz surface: a first principles study

RSC Advances ◽

10.1039/c4ra10726h ◽

2014 ◽

Vol 4 (98) ◽

pp. 55599-55603 ◽

Cited By ~ 17

Author(s):

Oleksandr I. Malyi ◽

Vadym V. Kulish ◽

Clas Persson

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Quartz Surface ◽

Functional Theory ◽

First Principles Study ◽

Dynamics Simulations

Using Born–Oppenheimer molecular dynamics simulations and “static” density functional theory calculations, reconstructions of the (001) α-quartz surface are studied in detail.

Download Full-text