Spectroscopic studies and density functional theory investigations of a cobalt phthalocyanine derivative

Journal of Molecular Structure ◽

10.1016/j.molstruc.2014.11.071 ◽

2015 ◽

Vol 1084 ◽

pp. 165-171 ◽

Author(s):

Roberto Salcedo ◽

Liliana Pérez-Manríquez ◽

M.E. Sánchez-Vergara

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Spectroscopic Studies ◽

Cobalt Phthalocyanine ◽

Functional Theory ◽

Phthalocyanine Derivative

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Vibrational and UV spectroscopic studies of 2-coumaranone by experimental and density functional theory calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.05.033 ◽

2017 ◽

Vol 1144 ◽

pp. 535-544

Author(s):

Y. Sushma Priya ◽

K. Ramachandra Rao ◽

P.V. Chalapathi ◽

M. Satyavani ◽

A. Veeraiah

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spectroscopic Studies ◽

Functional Theory

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Spectroscopic studies, Density Functional Theory calculations, and non‐linear optical properties of binuclear Fe( III ), Co( II ), Ni( II ), Cu( II ), and Zn( II ) complexes of OONN Schiff base ligand

Journal of the Chinese Chemical Society ◽

10.1002/jccs.202000024 ◽

2020 ◽

Vol 67 (10) ◽

pp. 1783-1793

Author(s):

Hussein Moustafa ◽

Gehad G. Mohamed ◽

Salwa Elramly

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Schiff Base ◽

Schiff Base Ligand ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spectroscopic Studies ◽

Functional Theory ◽

Linear Optical Properties

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Overtones of νC≡N Vibration as a Probe of Structure of Liquid CH3CN, CD3CN, and CCl3CN: Combined Infrared, Near-Infrared, and Raman Spectroscopic Studies with Anharmonic Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b02170 ◽

2019 ◽

Vol 123 (20) ◽

pp. 4431-4442 ◽

Author(s):

Krzysztof Bernard Beć ◽

Daniel Karczmit ◽

Michał Kwaśniewicz ◽

Yukihiro Ozaki ◽

Mirosław Antoni Czarnecki

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Near Infrared ◽

Density Functional Theory Calculations ◽

Spectroscopic Studies ◽

Functional Theory ◽

Raman Spectroscopic ◽

Structure Of Liquid

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Vibrational spectroscopic studies on 2′-3′-didehydro-2′-3′-dideoxythymidine using density functional theory method

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.11.046 ◽

2014 ◽

Vol 1059 ◽

pp. 185-192 ◽

Author(s):

G.R. Ramkumaar ◽

S. Srinivasan ◽

T.J. Bhoopathy ◽

S. Gunasekaran ◽

B. Prameena

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Method ◽

Spectroscopic Studies ◽

Theory Method ◽

Functional Theory

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Density functional theory, restricted Hartree–Fock simulations and vibrational spectroscopic studies of nicorandil

Molecular Simulation ◽

10.1080/08927020903583822 ◽

2010 ◽

Vol 36 (6) ◽

pp. 425-433 ◽

Author(s):

R. Meenakshi ◽

Lakshmi Jaganathan ◽

S. Gunasekaran ◽

S. Srinivasan

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Spectroscopic Studies ◽

Functional Theory ◽

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An efficient and simple approach for the synthesis of pyranopyrazoles using imidazole (catalytic) in aqueous medium, and the vibrational spectroscopic studies on 6-amino-4-(4′-methoxyphenyl)-5-cyano-3-methyl-1-phenyl-1,4-dihydropyrano[2,3-c]pyrazole using density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.06.033 ◽

2011 ◽

Vol 81 (1) ◽

pp. 431-440 ◽

Author(s):

Aisha Siddekha ◽

Aatika Nizam ◽

M.A. Pasha

Keyword(s):

Density Functional Theory ◽

Aqueous Medium ◽

Density Functional ◽

Spectroscopic Studies ◽

Simple Approach ◽

Functional Theory

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Understanding the thermal-annealing-generated stable structure of phthalocyanine derivative/polymer bicomponent systems through scanning tunneling microscopy and density functional theory calculations

Polymer ◽

10.1016/j.polymer.2021.124375 ◽

2021 ◽

pp. 124375

Author(s):

Zhi-Xuan Liu ◽

Yong-Gang Chen ◽

Zhi-Yong Yang

Keyword(s):

Density Functional Theory ◽

Scanning Tunneling Microscopy ◽

Thermal Annealing ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Stable Structure ◽

Scanning Tunneling ◽

Tunneling Microscopy ◽

Functional Theory ◽

Phthalocyanine Derivative

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Experimental and theoretical spectroscopic studies of anticancer drug rosmarinic acid using HF and density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.06.011 ◽

2012 ◽

Vol 97 ◽

pp. 340-351 ◽

Author(s):

G. Mariappan ◽

N. Sundaraganesan ◽

S. Manoharan

Keyword(s):

Density Functional Theory ◽

Anticancer Drug ◽

Rosmarinic Acid ◽

Density Functional ◽

Spectroscopic Studies ◽

Functional Theory

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Molecular structure and spectroscopic studies on novel complexes of coumarin-3-carboxylic acid with Ni(II), Co(II), Zn(II) and Mn(II) ions based on density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.09.041 ◽

2011 ◽

Vol 84 (1) ◽

pp. 275-285 ◽

Author(s):

B.S. Creaven ◽

M. Devereux ◽

I. Georgieva ◽

D. Karcz ◽

M. McCann ◽

...

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Carboxylic Acid ◽

Density Functional ◽

Spectroscopic Studies ◽

Functional Theory

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Molecular structure and vibrational spectroscopic studies of Chrysin using HF and Density Functional Theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.11.011 ◽

2012 ◽

Vol 87 ◽

pp. 67-76 ◽

Author(s):

N. Sundaraganesan ◽

G. Mariappan ◽

S. Manoharan

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Density Functional ◽

Spectroscopic Studies ◽

Functional Theory

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