Dynamic disorder and theα-βphase transition in quartz-type FePO4at high temperature investigated by total neutron scattering, Raman spectroscopy, and density functional theory

G. M. Bhalerao; P. Hermet; J. Haines; O. Cambon; D. A. Keen; M. G. Tucker; E. Buixaderas; P. Simon

doi:10.1103/physrevb.86.134104

Dynamic disorder and theα-βphase transition in quartz-type FePO4at high temperature investigated by total neutron scattering, Raman spectroscopy, and density functional theory

Physical Review B ◽

10.1103/physrevb.86.134104 ◽

2012 ◽

Vol 86 (13) ◽

Cited By ~ 6

Author(s):

G. M. Bhalerao ◽

P. Hermet ◽

J. Haines ◽

O. Cambon ◽

D. A. Keen ◽

...

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

High Temperature ◽

Neutron Scattering ◽

Density Functional ◽

Total Neutron ◽

Functional Theory ◽

Dynamic Disorder

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In-situ studies on the micro-structure evolution of A 2 W 2 O 7 (A = Li, Na, K) during melting by high temperature Raman spectroscopy and density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2017.05.046 ◽

2017 ◽

Vol 185 ◽

pp. 188-196 ◽

Cited By ~ 2

Author(s):

Jian Wang ◽

Jinglin You ◽

Min Wang ◽

Liming Lu ◽

Songming Wan ◽

...

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

High Temperature ◽

Density Functional ◽

Structure Evolution ◽

Micro Structure ◽

Functional Theory ◽

In Situ Studies

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Structural studies of a Li2O·4B2O3 melt by high-temperature Raman spectroscopy and density functional theory

CrystEngComm ◽

10.1039/c7ce01131h ◽

2017 ◽

Vol 19 (38) ◽

pp. 5721-5726 ◽

Cited By ~ 2

Author(s):

Guimei Zheng ◽

Yanan Yao ◽

Shujie Zhang ◽

Songming Wan ◽

Jinglin You

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

High Temperature ◽

Density Functional ◽

Structural Studies ◽

Melt Structure ◽

Functional Theory

High-temperature Raman spectroscopy and density functional theory have been employed to study the Li2O·4B2O3 melt structure; B3O4Ø2 and B3O3Ø3 six-membered rings were found to be the main anion groups present in the melt.

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Structural elucidation of Levofloxacin and Ciprofloxacin using density functional theory and Raman spectroscopy with inexpensive lab-built setup

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.128946 ◽

2020 ◽

Vol 1222 ◽

pp. 128946

Author(s):

Rajeev K. Sinha ◽

Partha Biswas

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Density Functional ◽

Structural Elucidation ◽

Functional Theory

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Vibrational study of lead bromide perovskite materials with variable cations based on Raman spectroscopy and density functional theory

Journal of Raman Spectroscopy ◽

10.1002/jrs.6141 ◽

2021 ◽

Author(s):

Supriya Ghosh ◽

Debkumar Rana ◽

Bapi Pradhan ◽

Patrice Donfack ◽

Johan Hofkens ◽

...

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Density Functional ◽

Functional Theory ◽

Perovskite Materials ◽

Vibrational Study ◽

Lead Bromide

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Excited state structural dynamics and Herzberg–Teller coupling of tetraphenylporphine explored via resonance Raman spectroscopy and density functional theory calculation

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2009.10.054 ◽

2010 ◽

Vol 75 (5) ◽

pp. 1381-1387 ◽

Cited By ~ 6

Author(s):

Jun Xu ◽

Junmin Wan ◽

Yanying Zhao ◽

Miaoqiang Lv ◽

Xuming Zheng ◽

...

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Excited State ◽

Structural Dynamics ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Resonance Raman Spectroscopy ◽

Resonance Raman ◽

Functional Theory ◽

Theory Calculation

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Surface enhanced Raman spectroscopy (SERS) and density functional theory (DFT) study for understanding the regioselective adsorption of pyrrolidinone on the surface of silver and gold colloids

Journal of Molecular Structure ◽

10.1016/j.molstruc.2009.06.039 ◽

2009 ◽

Vol 935 (1-3) ◽

pp. 32-38 ◽

Cited By ~ 41

Author(s):

Phumlane S. Mdluli ◽

Ndabenhle M. Sosibo ◽

Neerish Revaprasadu ◽

Panos Karamanis ◽

Jerzy Leszczynski

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Density Functional ◽

Surface Enhanced Raman Spectroscopy ◽

Dft Study ◽

Functional Theory ◽

Gold Colloids ◽

Surface Enhanced ◽

Surface Enhanced Raman

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Application of Raman Spectroscopy, Surface-Enhanced Raman Scattering (SERS), and Density Functional Theory for the Identification of Phenethylamines

Applied Spectroscopy ◽

10.1366/13-06990 ◽

2013 ◽

Vol 67 (10) ◽

pp. 1150-1159 ◽

Cited By ~ 19

Author(s):

Francis Taplin ◽

Deanna O'Donnell ◽

Thomas Kubic ◽

Marco Leona ◽

John Lombardi

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Raman Scattering ◽

Density Functional ◽

Surface Enhanced Raman Scattering ◽

Functional Theory ◽

Surface Enhanced ◽

Surface Enhanced Raman ◽

Enhanced Raman Scattering

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Understanding excited-state structure in metal polypyridyl complexes using resonance Raman excitation profiles, time-resolved resonance Raman spectroscopy and density functional theory

Coordination Chemistry Reviews ◽

10.1016/j.ccr.2009.11.015 ◽

2010 ◽

Vol 254 (21-22) ◽

pp. 2505-2518 ◽

Cited By ~ 53

Author(s):

Raphael Horvath ◽

Keith C. Gordon

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Excited State ◽

Density Functional ◽

Resonance Raman Spectroscopy ◽

Resonance Raman ◽

State Structure ◽

Functional Theory ◽

Polypyridyl Complexes ◽

Time Resolved

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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

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Stability and Raman Spectroscopy of Alkane Guest Molecules (CnHm, n≤6, m≤14) in 51262 and 51264 Water Cavities by Density Functional Theory Calculations

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb201405292 ◽

2014 ◽

Vol 30 (8) ◽

pp. 1437-1446 ◽

Cited By ~ 4

Author(s):

CAO Xiao-Xiao ◽

◽

SU Yan ◽

ZHAO Ji-Jun ◽

LIU Chang-Ling ◽

...

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Guest Molecules

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