Density functional theory studies on structure, spectra, and electronic properties of 3,7-dinitrodibenzobromolium cation and chloride

Density functional theory studies on structure, spectra, and electronic properties of 3,7-dinitrodibenzobromolium cation and chloride

10.1021/jp048158j

Saved in:

Bibliographic Details
Main Authors:	Zhang, X.H., Feng, Y.P., Chen, Y.Z.
Other Authors:	PHYSICS
Format:	Article
Published:	2014
Online Access:	http://scholarbank.nus.edu.sg/handle/10635/96165
Tags:	Add Tag No Tags, Be the first to tag this record!
Institution:	National University of Singapore

Similar Items

Theoretical and experimental studies of molecular geometry, orbitals, and vibrational spectra of bioactive 3,7-dinitrodibenzobromolium cation
by: Zhang, X.H., et al.
Published: (2014)

The combination of deconvolution and density functional theory for the mid-infrared vibrational spectra of stable and unstable rhodium carbonyl clusters
by: Allian, A.D., et al.
Published: (2014)

Chemisorption of pentacene on Si(111)-7 × 7 studied via scanning tunneling microscopy and density functional theory
by: Yong, K.S., et al.
Published: (2014)

The Geometries, Stabilities and Electronic Property of Cationic Vanadium Doped Germanium Cluster GenV+ (n=9-13) from Density Functional Theory
by: Nguyen, Huu Tho, et al.
Published: (2020)

Calculation of infrared/raman spectra and dielectric properties of various crystalline poly(lactic acid)s by density functional perturbation theory (DFPT) method
by: Lin, T., et al.
Published: (2014)

STUDY OF THE EFFECT OF CATION AND ANION INORGANIC MATERIALS OF METAL HALIDE PEROVSKITE IN THE ELECTRONIC STRUCTURE THROUGH CALCULATION USING DENSITY FUNCTIONAL THEORY (DFT) METHOD
by: Pitriana, Pina

STUDY OF SRCOO3?? ELECTRONIC STRUCTURE USING DENSITY FUNCTIONAL THEORY
by: Wilbert, Kevin

Density functional theory study of BN-doped graphene superlattice: Role of geometrical shape and size
by: Xu, B., et al.
Published: (2014)

Sulfonated polyvinyl chloride fibers for cation-exchange microextraction
by: Xu, L., et al.
Published: (2014)

2-Chloroallyl cation. Structure, FT-IR spectra, and matrix isolation
by: Kidemet, D., et al.
Published: (2014)

Penning ionization electron spectra of nitro compounds
by: Chin, W.S., et al.
Published: (2014)

Chemical tuning of electronic structure of germanium nanowires using density functional theory
by: Kuah, Kwok Jian.
Published: (2010)

Density functional theory investigation of mechanical and electronic properties of two-dimensional semiconductors
by: Kripalani, Devesh Raju
Published: (2021)

Density functional theory investigation on the electronic and solubility properties of functionalized single-walled carbon nanotubes
by: Mananghaya, Michael Rivera
Published: (2012)

Determination of secondary electron spectra from insulators
by: Yong, Y.C., et al.
Published: (2014)

Potential energy surfaces and effects on electronic and Raman spectra
by: Lee, S.-Y.
Published: (2014)

FFIRST PRINCIPLES STUDY OF ELECTRONIC STRUCTURE MoS2 BASED ON DENSITY FUNCTIONAL THEORY
by: ABDUL RAHMAN (NIM : 10212017), IMAM

On the fourier spectra of new APN functions
by: Tan, Y., et al.
Published: (2014)

Transfer of electron density and formation of dative bonds in chemisorption of pyrrolidine on Si(111)-7 × 7
by: Tao, F., et al.
Published: (2014)

Adsorption of an Mn atom on a ZnO sheet and nanotube: A density functional theory study
by: He, A.L., et al.
Published: (2014)

Density functional theory calculation on seven metalloporphyrins and their oxygen adducts
by: Zhuang, Ming Feng W.
Published: (2008)

DENSITY FUNCTIONAL THEORY STUDY : ELECTRONIC STRUCTURE CALCULATIONS OF RARE EARTH ION IN GALLIUM NITRIDE
by: Andiwijayakusuma, Dinan

Density functional theory study of graphene
by: Huang, Lin
Published: (2016)

Subthreshold characteristics of ballistic electron emission spectra
by: Qin, H. L., et al.
Published: (2013)

Multi-beam ion/electron spectra-microscope
by: KHURSHEED ANJAM
Published: (2012)

Multi-beam ion/electron spectra-microscope
by: KHURSHEED, ANJAM
Published: (2012)

Multilayer relaxation of Cu(210) studied by layer-doubling LEED analysis and pseudopotential density functional theory calculations
by: Sun, Y.Y., et al.
Published: (2014)

Density functional theory for copolymers confined in a nanoslit
by: Ye, Z., et al.
Published: (2014)

Harmonic autocorrelation function: Application to diatomic photoelectron spectra
by: Lee, S.-Y., et al.
Published: (2014)

ANALYSIS OF THE EFFECT OF NITROGEN ATOM DOPING ON THE ELECTRONIC AND MAGNETIC PROPERTIES OF GRAPHENE: DENSITY FUNCTIONAL THEORY STUDY
by: Bhekti Yutomo, Erik

ANALYSIS OF ELECTRONIC AND THERMOELECTRIC PROPERTIES OF CU-DOPED ZNO MATERIAL USING DENSITY FUNCTIONAL THEORY METHOD
by: Zendrato, Febriman

DNA melting in slit pores: A reaction density functional theory
by: Liu, Y., et al.
Published: (2014)

The effect of conjugated spacer on novel carbazole derivatives for dye-sensitized solar cells: Density functional theory/time-dependent density functional theory study
by: Jungsuttiwong S., et al.
Published: (2017)

On the Fourier spectra of new APN functions
by: Tan, Yin, et al.
Published: (2014)

Density functional theory study of dimensional nanomaterials
by: ZHANG JIA
Published: (2019)

Density functional theory for adsorption of gas mixtures in metal-organic frameworks
by: Liu, Y., et al.
Published: (2014)

Density functional theory evidence for an electron hopping process in single-walled carbon nanotube-mediated redox reactions
by: Teeranan Nongnual, et al.
Published: (2018)

Electronic properties of alkoxy derivatives of poly(para-phenylenevinylene) , investigated by time-dependent density functional theory calculations
by: Songwut Suramitr, et al.
Published: (2018)

THE EFFECT OF ELECTRONIC AND MAGNETIC PROPERTIES DUE TO Mg AND Fe DOPED ZnO: DENSITY FUNCTIONAL THEORY (DFT)
by: Shafira Erlyanti, Adelya

COMPARISON OF THE ELECTRONIC PROPERTIES OF GRAPHENE NANORIBBONS DOPED WITH LITHIUM AND BERYLLIUM RESPECTIVELY USING THE DENSITY FUNCTIONAL THEORY APPROACH
by: FIKA RAHMADANI UTAMI MARTOPRAWIRO (NIM: 10206031); Pembimbing :Prof. Dr. Eng. Khairurrijal ,