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Mesomorphic and computational evaluation of CN‧‧‧I halogen bonded complexes of 4-alkoxy-4′-cyanobiphenyls systems with 1,6- diiodoperfluorohexane
Mesomorphic and computational evaluation of CN‧‧‧I halogen bonded complexes of 4-alkoxy-4′-cyanobiphenyls systems with 1,6- diiodoperfluorohexane
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Mesomorphic and computational evaluation of CN‧‧‧I halogen bonded complexes of 4-alkoxy-4′-cyanobiphenyls systems with 1,6- diiodoperfluorohexane

Ingle, Kapil S. ; Thakur, Jyoti Swarup ; Bhale, Nagesh A. ; Dikundwar, Amol G. ; Nayak, Susanta K.

Journal of molecular structure, 2023-11, Vol.1291, Article 135995 [Periódico revisado por pares]

Elsevier B.V

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2
Mesomorphic and computational evaluation of C N‧‧‧I halogen bonded complexes of 4-alkoxy-4′-cyanobiphenyls systems with 1,6- diiodoperfluorohexane
Mesomorphic and computational evaluation of C N‧‧‧I halogen bonded complexes of 4-alkoxy-4′-cyanobiphenyls systems with 1,6- diiodoperfluorohexane
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Mesomorphic and computational evaluation of C N‧‧‧I halogen bonded complexes of 4-alkoxy-4′-cyanobiphenyls systems with 1,6- diiodoperfluorohexane

Ingle, Kapil S. ; Thakur, Jyoti Swarup ; Bhale, Nagesh A. ; Dikundwar, Amol G. ; Nayak, Susanta K.

Journal of molecular structure, 2023-11, Vol.1291, p.135995, Article 135995 [Periódico revisado por pares]

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3
2-Amino-6-methylpyridine based co-crystal salt formation using succinic acid: Single-crystal analysis and computational exploration
2-Amino-6-methylpyridine based co-crystal salt formation using succinic acid: Single-crystal analysis and computational exploration
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2-Amino-6-methylpyridine based co-crystal salt formation using succinic acid: Single-crystal analysis and computational exploration

Ali, Akbar ; Kuznetsov, Aleksey ; Khan, Muhammad Usman ; Tahir, Muhammad Nawaz ; Ashfaq, Muhammad ; Raza, Abdul Rauf ; Muhammad, Shabbir

Journal of molecular structure, 2021-04, Vol.1230, p.129893, Article 129893 [Periódico revisado por pares]

Elsevier B.V

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4
Structural, theoretical and optical investigations of two lateral twisting trinuclear Co(II) and Ni(II) salamo type complexes
Structural, theoretical and optical investigations of two lateral twisting trinuclear Co(II) and Ni(II) salamo type complexes
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Structural, theoretical and optical investigations of two lateral twisting trinuclear Co(II) and Ni(II) salamo type complexes

Huang, Ying ; Li, Wen-Da ; Wei, Yu-Xin ; Wang, Li ; Dong, Wen-Kui

Journal of molecular structure, 2023-01, Vol.1272, p.134194, Article 134194 [Periódico revisado por pares]

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5
The analyses of solvent effects on infrared spectra and thermodynamic parameters, Hirshfeld surface, reduced density gradient and molecular docking of ketoprofen as a member of nonsteroidal anti-inflammatory drugs
The analyses of solvent effects on infrared spectra and thermodynamic parameters, Hirshfeld surface, reduced density gradient and molecular docking of ketoprofen as a member of nonsteroidal anti-inflammatory drugs
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The analyses of solvent effects on infrared spectra and thermodynamic parameters, Hirshfeld surface, reduced density gradient and molecular docking of ketoprofen as a member of nonsteroidal anti-inflammatory drugs

Isik, Ilknur Baldan ; Tekin, Nalan ; Sagdinc, Seda Gunesdogdu

Journal of molecular structure, 2022-02, Vol.1250, p.131861, Article 131861 [Periódico revisado por pares]

Elsevier B.V

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6
Theoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol
Theoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol
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Theoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol

Demircioğlu, Zeynep ; Kaştaş, Çiğdem Albayrak ; Büyükgüngör, Orhan

Journal of molecular structure, 2015-07, Vol.1091, p.183-195 [Periódico revisado por pares]

Elsevier B.V

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7
Theoretical (Hirshfeld surface, molecular docking, structural, electronic properties, NBO and NLO analyses) and spectroscopic studies of 6-chloro-2-oxindole in monomeric and dimeric forms
Theoretical (Hirshfeld surface, molecular docking, structural, electronic properties, NBO and NLO analyses) and spectroscopic studies of 6-chloro-2-oxindole in monomeric and dimeric forms
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Theoretical (Hirshfeld surface, molecular docking, structural, electronic properties, NBO and NLO analyses) and spectroscopic studies of 6-chloro-2-oxindole in monomeric and dimeric forms

Isik, Ilknur Baldan ; Sagdinc, Seda Gunesdogdu

Journal of molecular structure, 2021-12, Vol.1245, p.130981, Article 130981 [Periódico revisado por pares]

Elsevier B.V

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8
Selectivity challenges for aldose reductase inhibitors: A review on comparative SAR and interaction studies
Selectivity challenges for aldose reductase inhibitors: A review on comparative SAR and interaction studies
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Selectivity challenges for aldose reductase inhibitors: A review on comparative SAR and interaction studies

Kumari, Preety ; Kohal, Rupali ; Bhavana ; Gupta, Ghanshyam Das ; Verma, Sant Kumar

Journal of molecular structure, 2024-12, Vol.1318, p.139207, Article 139207 [Periódico revisado por pares]

Elsevier B.V

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9
Bergera koenigii stem-derived magnetic biochar nanocomposite for enhanced photocatalytic efficiency of Ce1-xZnxO2-δ NPs under UV light for the degradation of methyl orange
Bergera koenigii stem-derived magnetic biochar nanocomposite for enhanced photocatalytic efficiency of Ce1-xZnxO2-δ NPs under UV light for the degradation of methyl orange
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Bergera koenigii stem-derived magnetic biochar nanocomposite for enhanced photocatalytic efficiency of Ce1-xZnxO2-δ NPs under UV light for the degradation of methyl orange

Soney, Jaya M ; T, Dhannia

Journal of molecular structure, 2024-12, Vol.1317, p.139103, Article 139103 [Periódico revisado por pares]

Elsevier B.V

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10
Detailed experimental and computational explorations of pyran derivatives as corrosion inhibitors for mild steel in 1.0 M HCl: Electrochemical/surface studies, DFT modeling, and MC simulation
Detailed experimental and computational explorations of pyran derivatives as corrosion inhibitors for mild steel in 1.0 M HCl: Electrochemical/surface studies, DFT modeling, and MC simulation
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Detailed experimental and computational explorations of pyran derivatives as corrosion inhibitors for mild steel in 1.0 M HCl: Electrochemical/surface studies, DFT modeling, and MC simulation

Ouakki, Moussa ; Galai, Mouhsine ; Aribou, Zakia ; Benzekri, Zakaria ; Assiri, El Hassan El ; Dahmani, Khadija ; Ech-chihbi, Elhachmia ; Abousalem, Ashraf S. ; Boukhris, Said ; Cherkaoui, Mohammed

Journal of molecular structure, 2022-08, Vol.1261, p.132784, Article 132784 [Periódico revisado por pares]

Elsevier B.V

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