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Single vacancy-defect endohedral metallofullerene-superhalogens: molecular topology and nonlinear optical responses of Na@C59[9-4]([8-5])-AlX4 (X = Cl, Br) systems
Single vacancy-defect endohedral metallofullerene-superhalogens: molecular topology and nonlinear optical responses of Na@C59[9-4]([8-5])-AlX4 (X = Cl, Br) systems
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Single vacancy-defect endohedral metallofullerene-superhalogens: molecular topology and nonlinear optical responses of Na@C59[9-4]([8-5])-AlX4 (X = Cl, Br) systems

Omri, Nabil ; Besbes, Néji ; Bu, Yuxiang

New journal of chemistry, 2023-11, Vol.47 (46), p.21332-21343 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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2
Experimental and theoretical DFT (B3LYP, X3LYP, CAM-B3LYP and M06-2X) study on electronic structure, spectral features, hydrogen bonding and solvent effects of 4-methylthiadiazole-5-carboxylic acid
Experimental and theoretical DFT (B3LYP, X3LYP, CAM-B3LYP and M06-2X) study on electronic structure, spectral features, hydrogen bonding and solvent effects of 4-methylthiadiazole-5-carboxylic acid
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Experimental and theoretical DFT (B3LYP, X3LYP, CAM-B3LYP and M06-2X) study on electronic structure, spectral features, hydrogen bonding and solvent effects of 4-methylthiadiazole-5-carboxylic acid

Singh, Isha ; El-Emam, Ali A. ; Pathak, Shilendra K. ; Srivastava, Ruchi ; Shukla, Vikas K. ; Prasad, Onkar ; Sinha, Leena

Molecular simulation, 2019-09, Vol.45 (13), p.1029-1043 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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3
Synthesis, DFT calculations, α‐glucosidase inhibitor activity, and docking studies on Schiff base metal complexes containing isothiocyanate
Synthesis, DFT calculations, α‐glucosidase inhibitor activity, and docking studies on Schiff base metal complexes containing isothiocyanate
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Synthesis, DFT calculations, α‐glucosidase inhibitor activity, and docking studies on Schiff base metal complexes containing isothiocyanate

Özge, Özgen ; Avcı, Davut ; Sönmez, Fatih ; Tamer, Ömer ; Dege, Necmi ; Başoğlu, Adil ; Atalay, Yusuf ; Kurt, Belma Zengin

Applied organometallic chemistry, 2023-05, Vol.37 (5), p.n/a [Periódico revisado por pares]

Chichester: Wiley Subscription Services, Inc

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4
Acceptor tuning effect on TPA-based organic efficient sensitizers for optoelectronic applications—quantum chemical investigation
Acceptor tuning effect on TPA-based organic efficient sensitizers for optoelectronic applications—quantum chemical investigation
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Acceptor tuning effect on TPA-based organic efficient sensitizers for optoelectronic applications—quantum chemical investigation

Arunkumar, Ammasi ; Shanavas, Shajahan ; Acevedo, Roberto ; Anbarasan, Ponnusamy Munusamy

Structural chemistry, 2020-06, Vol.31 (3), p.1029-1042 [Periódico revisado por pares]

New York: Springer US

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5
Carbazole-Based Mono and Bis-styryl NLOphores: Structure Property Correlations
Carbazole-Based Mono and Bis-styryl NLOphores: Structure Property Correlations
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Carbazole-Based Mono and Bis-styryl NLOphores: Structure Property Correlations

Rajeshirke, Manali ; Katariya, Santosh B. ; Sekar, Nagaiyan

Journal of solution chemistry, 2017-11, Vol.46 (11), p.2109-2129 [Periódico revisado por pares]

New York: Springer US

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6
Enhanced NLO response in BODIPY-coumarin hybrids: density functional theory approach
Enhanced NLO response in BODIPY-coumarin hybrids: density functional theory approach
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Enhanced NLO response in BODIPY-coumarin hybrids: density functional theory approach

Erande, Yogesh ; Sekar, Nagaiyan

Journal of chemical sciences (Bangalore, India), 2017-09, Vol.129 (9), p.1349-1361 [Periódico revisado por pares]

New Delhi: Springer India

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7
Investigation of second-order NLO properties of novel 1,3,4-oxadiazole derivatives: a DFT study
Investigation of second-order NLO properties of novel 1,3,4-oxadiazole derivatives: a DFT study
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Investigation of second-order NLO properties of novel 1,3,4-oxadiazole derivatives: a DFT study

Waddar, Balachandar ; Gandi, Suman ; Parne, Saidi Reddy ; Chari, Vishnu Rama ; Prasanth, Gurusiddappa R.

Journal of molecular modeling, 2024-05, Vol.30 (5), p.118-118, Article 118 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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8
Nonlinear optical properties of curcumin: solvatochromism-based approach and computational study
Nonlinear optical properties of curcumin: solvatochromism-based approach and computational study
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Nonlinear optical properties of curcumin: solvatochromism-based approach and computational study

Margar, Sachin N. ; Sekar, Nagaiyan

Molecular physics, 2016-06, Vol.114 (12), p.1867-1879 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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9
Deeper insights into the density functional theory of structural, optical, and photoelectrical properties using 5-[(4-oxo-4H-chromen-3-yl) methylidene]-4-oxo (thioxo)-6-thioxo-2-sulfido-1, 3, 2-diazaphosphinanes
Deeper insights into the density functional theory of structural, optical, and photoelectrical properties using 5-[(4-oxo-4H-chromen-3-yl) methylidene]-4-oxo (thioxo)-6-thioxo-2-sulfido-1, 3, 2-diazaphosphinanes
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Deeper insights into the density functional theory of structural, optical, and photoelectrical properties using 5-[(4-oxo-4H-chromen-3-yl) methylidene]-4-oxo (thioxo)-6-thioxo-2-sulfido-1, 3, 2-diazaphosphinanes

Halim, Shimaa Abdel ; Hamad, Hesham ; Ali, Tarik E.

Optical and quantum electronics, 2023-05, Vol.55 (5), Article 458 [Periódico revisado por pares]

New York: Springer US

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10
Nonlinear optical activity of imino-dyes with furan, thiophene or thiazole moieties as π-conjugated bridge: a computational investigation
Nonlinear optical activity of imino-dyes with furan, thiophene or thiazole moieties as π-conjugated bridge: a computational investigation
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Nonlinear optical activity of imino-dyes with furan, thiophene or thiazole moieties as π-conjugated bridge: a computational investigation

Kara Zaitri, Lamia ; Mekelleche, Sidi Mohamed

Molecular physics, 2020-09, Vol.118 (18), p.e1761471 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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