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Journal Articles

DFT based modeling of a natural molecule- D-Myo-Inositol explores it to be a multifunctional biologically active

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Ashok Kumar Mishra, Satya Prakash Tewari
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2100, 020067 (2019)
https://doi.org/10.1063/1.5098621
Published: April 2019
View articletitled, DFT based modeling of a natural molecule- D-Myo-Inositol explores it to be a multifunctional biologically active
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Journal Articles

DFT characterization of MDMA methylene homologue, a chemical compound with psychoactive properties

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Steluta Gosav, Adelina Ion, Mirela Praisler
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2075, 170027 (2019)
https://doi.org/10.1063/1.5091392
Published: February 2019
View articletitled, DFT characterization of MDMA methylene homologue, a chemical compound with psychoactive properties
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Journal Articles

Computational study of electronic properties of carbazole derivatives compounds as sensitizer on dye-sensitized solar cells (DSSC)

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Annisa T. Apriliani, Yuly Kusumawati, Athar L. Ivansyah, Muhamad A. Martoprawiro
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2049, 020094 (2018)
https://doi.org/10.1063/1.5082499
Published: December 2018
View articletitled, Computational study of electronic properties of carbazole derivatives compounds as sensitizer on dye-sensitized solar cells (DSSC)
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Journal Articles

Computational study to determine redox potential of nitroxide radical and their derivatives compounds along with their analysis as redox-coupe in dye sensitized solar cell’s (DSSC)

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Zahra R. Puteri, Yuly Kusumawati, Athar L. Ivansyah, Muhamad A. Martoprawiro
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2049, 020093 (2018)
https://doi.org/10.1063/1.5082498
Published: December 2018
View articletitled, Computational study to determine redox potential of nitroxide radical and their derivatives compounds along with their analysis as redox-coupe in dye sensitized solar cell’s (DSSC)
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Journal Articles

Influence of haloid substitution and conjugation on ozone-olefine reaction

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E. A. Mamin, B. E. Krisyuk, A. V. Mayorov, V. A. Ovchinnikov, P. M. Tyubaeva, A. A. Popov
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2051, 020187 (2018)
https://doi.org/10.1063/1.5083430
Published: December 2018
View articletitled, Influence of haloid substitution and conjugation on ozone-olefine reaction
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Journal Articles

Electron paramagnetic resonance study of Gabapentin and Pregabalin molecules with density functional theory

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Halil Ugur Tasdemir, Ercan Türkkan
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2042, 020022 (2018)
https://doi.org/10.1063/1.5078894
Published: November 2018
View articletitled, Electron paramagnetic resonance study of Gabapentin and Pregabalin molecules with density functional theory
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Journal Articles

Determination of EPR parameters of gamma-irradiated powder limettin sample by experimental and theoretical studies

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Ebru Karakaş Sarikaya, Yusuf Erdoğdu, Ömer Derelı
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2042, 020019 (2018)
https://doi.org/10.1063/1.5078891
Published: November 2018
View articletitled, Determination of EPR parameters of gamma-irradiated powder limettin sample by experimental and theoretical studies
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Journal Articles

Theoretical calculations of electron paramagnetic resonance parameters of succinimide radical

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Ömer Derelı, Levent Ateş, Yusuf Erdoğdu
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2042, 020024 (2018)
https://doi.org/10.1063/1.5078896
Published: November 2018
View articletitled, Theoretical calculations of electron paramagnetic resonance parameters of succinimide radical
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Journal Articles

Investigation of molecular and radical structures of ethylene glycol

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Ömer Derelı, Ebru Karakaş Sarikaya, Yusuf Erdoğdu
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2042, 020023 (2018)
https://doi.org/10.1063/1.5078895
Published: November 2018
View articletitled, Investigation of molecular and radical structures of ethylene glycol
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Journal Articles

10-(quinolin-6-yl)-10H-phenoxazine donor based organic sensitizers for dye sensitized solar cells (DSSC) application - A theoretical approach

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P. Pounraj, V. Mohankumar, M. Senthil Pandian, P. Ramasamy
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1992, 030009 (2018)
https://doi.org/10.1063/1.5047960
Published: August 2018
View articletitled, 10-(quinolin-6-yl)-10H-phenoxazine donor based organic sensitizers for dye sensitized solar cells (DSSC) application - A theoretical approach
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Journal Articles

A high energy material - 1, 4-di nitro-1 H-imidazole its molecular structure and NLO analysis by using DFT method

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Katta Eswar Srikanth, S. Venkata Raju, A. Veeraiah, D. Vijay
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1992, 040037 (2018)
https://doi.org/10.1063/1.5048002
Published: August 2018
View articletitled, A high energy material - 1, 4-di nitro-1 H-imidazole its molecular structure and NLO analysis by using DFT method
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Journal Articles

Vacancy cluster in graphite: Migration energy and aggregation mechanism

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Ahlam A. EL-Barbary
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1976, 020006 (2018)
https://doi.org/10.1063/1.5042373
Published: June 2018
View articletitled, Vacancy cluster in graphite: Migration energy and aggregation mechanism
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Journal Articles

Molecular docking and spectroscopic investigations aided by density functional theory of Parkinson’s drug 2-(3,4-dihydroxyphenyl)ethylamine

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Y. Sheeba Sherlin, T. Vijayakumar, S. D. D. Roy, V. S. Jayakumar
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1966, 020041 (2018)
https://doi.org/10.1063/1.5038720
Published: May 2018
View articletitled, Molecular docking and spectroscopic investigations aided by density functional theory of Parkinson’s drug 2-(3,4-dihydroxyphenyl)ethylamine
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Journal Articles

Electronic structure and optical properties of metal doped tetraphenylporphyrins

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Esha V. Shah, Debesh R. Roy
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1953, 110029 (2018)
https://doi.org/10.1063/1.5033054
Published: May 2018
View articletitled, Electronic structure and optical properties of metal doped tetraphenylporphyrins
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Journal Articles

DFT based vibrational spectroscopic investigations and biological activity of toxic material monocrotophos

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D. E. Nimmi, S. P. Chandhini Sam, S. G. Praveen, J. Binoy
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1953, 080029 (2018)
https://doi.org/10.1063/1.5032835
Published: May 2018
View articletitled, DFT based vibrational spectroscopic investigations and biological activity of toxic material monocrotophos
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Journal Articles

Nature and potency interactions of the hydrogen bond through the NBO analysis for charge transfer complex between 2-amino-4-hydroxy-6-methylpyrimidine and 2,3-pyrazinedicarboxylic acid

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Mohd Faizan, Ziya Afroz, Mohammad Jane Alam, Sheeraz Ahmad Bhat, Shabbir Ahmad, Afaq Ahmad
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1953, 140070 (2018)
https://doi.org/10.1063/1.5033245
Published: May 2018
View articletitled, Nature and potency interactions of the hydrogen bond through the NBO analysis for charge transfer complex between 2-amino-4-hydroxy-6-methylpyrimidine and 2,3-pyrazinedicarboxylic acid
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Journal Articles

Theoretical studies of charge transfer and proton transfer complex formation between 3,5-dinitrobenzic acid and 1,2-dimethylimidazole

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Ziya Afroz, Mohd. Faizan, Mohammad Jane Alam, Shabbir Ahmad, Afaq Ahmad
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1953, 140081 (2018)
https://doi.org/10.1063/1.5033256
Published: May 2018
View articletitled, Theoretical studies of charge transfer and proton transfer complex formation between 3,5-dinitrobenzic acid and 1,2-dimethylimidazole
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Journal Articles

The electron transport mechanism in ester and its influence on bioactivity in the anticancer drug N-(6-ferrocenyl-2-naphthoyl)-L-alanine-glycine ethyl ester(FNLAGEE)

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Geethu Sudhi, S. R. Rajina, S. G. Praveen, T. S. Xavier, Peter T. M. Kenny, J. Binoy
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1953, 080023 (2018)
https://doi.org/10.1063/1.5032829
Published: May 2018
View articletitled, The electron transport mechanism in ester and its influence on bioactivity in the anticancer drug N-(6-ferrocenyl-2-naphthoyl)-L-alanine-glycine ethyl ester(FNLAGEE)
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Journal Articles

Solvent effects on the photophysical properties of coumarin dye

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P. Bhavya, Raveendra Melavanki, M. N. Manjunatha, Varsha Koppal, N. R. Patil, V. T. Muttannavar
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1953, 080022 (2018)
https://doi.org/10.1063/1.5032828
Published: May 2018
View articletitled, Solvent effects on the photophysical properties of coumarin dye
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Journal Articles

Charge transfer and optical properties of trifluoromethyl substituted benzodithiophene (TFMBDT): A theoretical study

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Smruti Ranjan Sahoo, Sridhar Sahu, Sagar Sharma
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1953, 140008 (2018)
https://doi.org/10.1063/1.5033183
Published: May 2018
View articletitled, Charge transfer and optical properties of trifluoromethyl substituted benzodithiophene (TFMBDT): A theoretical study
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