Solvation effects on the N–O and O–H stretching modes in hydrated NO3−(H2O)n clusters

Huiyan Li; Xiangtao Kong; Ling Jiang; Zhi-Feng Liu

doi:10.1039/c8cp05754k

Solvation effects on the N–O and O–H stretching modes in hydrated NO3−(H2O)n clusters

Physical Chemistry Chemical Physics ◽

10.1039/c8cp05754k ◽

2018 ◽

Vol 20 (42) ◽

pp. 26918-26925 ◽

Cited By ~ 5

Author(s):

Huiyan Li ◽

Xiangtao Kong ◽

Ling Jiang ◽

Zhi-Feng Liu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Solvation Effects ◽

Dynamics Simulations

Ab initio molecular dynamics simulations reveal the solvation effects on the N–O and O–H stretching modes of NO3−(H2O)n.

Download Full-text

Solvation effects on the vibrational modes in hydrated bicarbonate clusters

Physical Chemistry Chemical Physics ◽

10.1039/c7cp08382c ◽

2018 ◽

Vol 20 (6) ◽

pp. 4571-4578 ◽

Cited By ~ 6

Author(s):

Xiangtao Kong ◽

Shou-Tian Sun ◽

Ling Jiang ◽

Zhi-Feng Liu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Harmonic Analysis ◽

Molecular Dynamics Simulations ◽

Vibrational Modes ◽

Solvation Effects ◽

Dynamics Simulations

Harmonic analysis and ab initio molecular dynamics simulations reveal the solvation effects on the vibrational modes of HCO3−(H2O)n.

Download Full-text

Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

Download Full-text

Thermodynamic stability of magnetic states of monovacancy in graphene revealed by ab initio molecular dynamics simulations

Scientific Reports ◽

10.1038/s41598-018-37333-9 ◽

2019 ◽

Vol 9 (1) ◽

Cited By ~ 3

Author(s):

Fei Gao ◽

Shiwu Gao

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Thermodynamic Stability ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations ◽

Magnetic States

Download Full-text

The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

Chemistry - A European Journal ◽

10.1002/chem.201102138 ◽

2012 ◽

Vol 18 (18) ◽

pp. 5612-5619 ◽

Cited By ~ 25

Author(s):

Gábor Kovács ◽

András Stirling ◽

Agustí Lledós ◽

Gregori Ujaque

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Active Species ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

Download Full-text

A Boron-Containing Compound Acting on Multiple Targets Against Alzheimer’s Disease. Insights from Ab Initio and Molecular Dynamics Simulations

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.1c00262 ◽

2021 ◽

Author(s):

Alessandra G. Ritacca ◽

Ida Ritacco ◽

Eslam Dabbish ◽

Nino Russo ◽

Gloria Mazzone ◽

...

Keyword(s):

Alzheimer’S Disease ◽

Alzheimer's Disease ◽

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Multiple Targets ◽

Dynamics Simulations

Download Full-text

Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys

2006 HPCMP Users Group Conference (HPCMP-UGC'06) ◽

10.1109/hpcmp-ugc.2006.1 ◽

2006 ◽

Author(s):

Mark Asta ◽

Dallas Trinkle ◽

Christopher Woodward

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

Download Full-text

New Insights into the Jahn-Teller Effect through ab initio Quantum-Mechanical/Molecular-Mechanical Molecular Dynamics Simulations of CuII in Water

ChemPhysChem ◽

10.1002/cphc.200300659 ◽

2003 ◽

Vol 4 (9) ◽

pp. 931-943 ◽

Cited By ~ 56

Author(s):

Christian F. Schwenk ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Teller Effect ◽

Quantum Mechanical ◽

Jahn Teller ◽

Jahn Teller Effect ◽

Dynamics Simulations

Download Full-text

Time-temperature-transformation and continuous-heating-transformation diagrams of GeSb2Te4 from nanosecond-long ab initio molecular dynamics simulations

Acta Materialia ◽

10.1016/j.actamat.2016.09.011 ◽

2016 ◽

Vol 121 ◽

pp. 257-265 ◽

Cited By ~ 11

Author(s):

Kewu Bai ◽

Teck L. Tan ◽

Paulo S. Branicio ◽

Michael B. Sullivan

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Continuous Heating ◽

Temperature Transformation ◽

Transformation Diagrams ◽

Dynamics Simulations

Download Full-text

Composition dependence of the structure and the electronic states of liquid K-Pb alloys: ab initio molecular-dynamics simulations

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/11/28/301 ◽

1999 ◽

Vol 11 (28) ◽

pp. 5387-5398 ◽

Cited By ~ 10

Author(s):

Y Senda ◽

F Shimojo ◽

K Hoshino

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Composition Dependence ◽

Electronic States ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

Download Full-text

Structural evolution and atomic diffusion behavior in the Ce70Al10Cu20 melt under compression: A theoretical study using ab-initio molecular dynamics simulations

Journal of Applied Physics ◽

10.1063/1.4993647 ◽

2017 ◽

Vol 122 (13) ◽

pp. 135106 ◽

Cited By ~ 1

Author(s):

Dongdong Li ◽

Heng Chen ◽

Xiaorui Sun ◽

Bingyan Qu ◽

Rulong Zhou ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Theoretical Study ◽

Structural Evolution ◽

Ab Initio Molecular Dynamics ◽

Atomic Diffusion ◽

Diffusion Behavior ◽

Dynamics Simulations

Download Full-text