Cargando…

Vibrational energy redistribution in crystalline nitromethane simulated by ab initio molecular dynamics

Ab initio molecular dynamics simulations (AIMD) are systematically performed to study the Vibrational Energy Redistribution (VER) in solid nitromethane (NM) by combining normal mode decomposition and short-time Fourier transform technique. After the selective excitations of all fourteen intramolecul...

Descripción completa

Detalles Bibliográficos
Autores principales:	Lu, Meilin, Zheng, Zhaoyang, Zhu, Gangbei, Wang, Yuxiao, Yang, Yanqiang
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2021
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8695419/ https://www.ncbi.nlm.nih.gov/pubmed/35423436 http://dx.doi.org/10.1039/d0ra10776j

Ejemplares similares

Tracking intramolecular energy redistribution dynamics in aryl halides: the effect of halide mass
por: Liu, Xiaosong, et al.
Publicado: (2018)

Correction: Tracking intramolecular energy redistribution dynamics in aryl halides: the effect of halide mass
por: Liu, Xiaosong, et al.
Publicado: (2018)

Role of electron in intramolecular vibrational energy redistribution: a simulation of time- and frequency-resolved CARS spectrum
por: Wang, Zanhao, et al.
Publicado: (2019)

Ab initio prediction of the polymorph phase diagram for crystalline methanol
por: Červinka, Ctirad, et al.
Publicado: (2018)

Femtosecond coherent anti-Stokes Raman spectroscopy study of vibrational dynamics of liquid chloroform
por: Wu, Honglin, et al.
Publicado: (2022)

A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein
por: Xu, Mingyuan, et al.
Publicado: (2018)

TAO-DFT-Based Ab Initio Molecular Dynamics
por: Li, Shaozhi, et al.
Publicado: (2020)

Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals
por: Ruiz Pestana, Luis, et al.
Publicado: (2017)

Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics
por: Richter, Martin, et al.
Publicado: (2014)

Ab initio-enabled phase transition prediction of solid carbon dioxide at ultra-high temperatures
por: Huang, Lei, et al.
Publicado: (2019)

How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry
por: Häse, Florian, et al.
Publicado: (2018)

Ab initio study of alloying of MnBi to enhance the energy product
por: Paudel, Tula R., et al.
Publicado: (2021)

Ab Initio Potential Energy Surface and Vibration–Rotation Energy Levels of Aluminum Monohydroxide
por: Koput, Jacek
Publicado: (2023)

Fragment-Based Ab Initio Molecular Dynamics Simulation for Combustion
por: Cao, Liqun, et al.
Publicado: (2021)

Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory
por: Liu, Jinfeng, et al.
Publicado: (2017)

Asymmetric catalysis in direct nitromethane-free Henry reactions
por: Dong, Lin, et al.
Publicado: (2020)

Free energy of proton transfer at the water–TiO(2) interface from ab initio deep potential molecular dynamics
por: Calegari Andrade, Marcos F., et al.
Publicado: (2020)

Polydopamine and eumelanin molecular structures investigated with ab initio calculations
por: Chen, Chun-Teh, et al.
Publicado: (2017)

Ab Initio Molecular Dynamics Simulations of Solvated Electrons in Ammonia Clusters
por: Baranyi, Bence, et al.
Publicado: (2020)

Surface-induced vibrational energy redistribution in methane/surface scattering depends on catalytic activity
por: Floß, Patrick, et al.
Publicado: (2023)

Full-Dimensional Ab Initio Potential Energy Surface and Vibrational Energy Levels of Li(2)H
por: Ahn Furudate, Michiko, et al.
Publicado: (2018)

On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum
por: Gabas, Fabio, et al.
Publicado: (2017)

Effects of applied voltage on water at a gold electrode interface from ab initio molecular dynamics
por: Goldsmith, Zachary K., et al.
Publicado: (2021)

On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations
por: Bucher, Denis, et al.
Publicado: (2011)

Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite
por: Ganta, Prasanth B., et al.
Publicado: (2020)

Ab initio molecular dynamics simulation of low energy radiation responses of α-Al(2)O(3)
por: Yuan, Y. G., et al.
Publicado: (2017)

High-level ab initio potential energy surface and dynamics of the F(–) + CH(3)I S(N)2 and proton-transfer reactions
por: Olasz, Balázs, et al.
Publicado: (2017)

Global ab initio exploration of potential energy surfaces for radical generation in the initial stage of benzene oxidation
por: Li, Hai-Bei, et al.
Publicado: (2019)

Ab initio theory study of laser cooling of barium monohalides
por: Yang, Rong, et al.
Publicado: (2020)

Ab initio quantum transport in AB-stacked bilayer penta-silicene using atomic orbitals
por: Chatzikyriakou, Eleni, et al.
Publicado: (2018)

Ab Initio Approach to the Structure, Vibrational Properties, and Electron Binding Energies of H(2)S∙∙∙SO(2)
por: Magalhães, Isaac O. M., et al.
Publicado: (2023)

An Efficient Local Molecular Dynamics Polymerization Simulation Combined with an Ab Initio MO Method
por: Xie, Peng, et al.
Publicado: (2013)

Ab Initio Molecular Dynamics Simulation of Water Transport through Short Carbon Nanotubes
por: Liu, Dongfei, et al.
Publicado: (2022)

Thermal decomposition of ammonium perchlorate-based molecular perovskite from TG-DSC-FTIR-MS and ab initio molecular dynamics
por: Zhai, Pengfei, et al.
Publicado: (2021)

Design of two-photon molecular tandem architectures for solar cells by ab initio theory
por: Ørnsø, Kristian B., et al.
Publicado: (2015)

A dynamic picture of the halolactonization reaction through a combination of ab initio metadynamics and experimental investigations
por: Van Lommel, Ruben, et al.
Publicado: (2021)

An ab initio Study of the Structure and Energetics of Hydrogen Bonding in Ionic Liquids
por: Low, Kaycee, et al.
Publicado: (2019)

Predissociation resonances and accurate ab initio calculations of dication HF(2+)
por: Liu, Dong, et al.
Publicado: (2021)

Ab Initio Prediction of the Phase Transition for Solid Ammonia at High Pressures
por: Huang, Lei, et al.
Publicado: (2020)

Excitonic splittings in molecular dimers: why static ab initio calculations cannot match them
por: Ottiger, Philipp, et al.
Publicado: (2015)

Cannot write session to /tmp/vufind_sessions/sess_gbfk1dhlff70fnqe2l78ivp7gh