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Refinado por: Nome da Publicação: Journal of Molecular Structure remover assunto: Physical Sciences remover
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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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2
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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3
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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4
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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5
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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6
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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7
Crystal structure, hydrogen bonding interactions, Hirshfeld surfaces, energy frameworks, and DFT calculation of Diethyl 3-(4-substitutedbenzoyl)indolizine-1,2-dicarboxylates
Crystal structure, hydrogen bonding interactions, Hirshfeld surfaces, energy frameworks, and DFT calculation of Diethyl 3-(4-substitutedbenzoyl)indolizine-1,2-dicarboxylates
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Crystal structure, hydrogen bonding interactions, Hirshfeld surfaces, energy frameworks, and DFT calculation of Diethyl 3-(4-substitutedbenzoyl)indolizine-1,2-dicarboxylates

Nagdeve, Rahul D. ; Thakur, Jyoti Swarup ; Chandrashekharappa, Sandeep ; Bairagi, Keshab M. ; Deb, Pran Kishore ; Venugopala, Katharigatta N. ; Mondal, Pradip Kumar ; Polentarutti, Maurizio ; Alwassil, Osama I. ; Mohanlall, Viresh ; Nayak, Susanta K.

Journal of molecular structure, 2024-07, Vol.1308, p.138080, Article 138080 [Periódico revisado por pares]

Elsevier B.V

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8
Structure analysis and evaluation of two probes for the colorimetric detection of Hg2+ and turn-on fluorescence-based detection of Cd2+ ions in an aqueous solution
Structure analysis and evaluation of two probes for the colorimetric detection of Hg2+ and turn-on fluorescence-based detection of Cd2+ ions in an aqueous solution
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Structure analysis and evaluation of two probes for the colorimetric detection of Hg2+ and turn-on fluorescence-based detection of Cd2+ ions in an aqueous solution

Kumar, Arvind ; Sardhalia, Vaskar ; Sahoo, Priya Ranjan ; Kumar, Ajeet ; Kumar, Satish

Journal of molecular structure, 2021-07, Vol.1235, p.130233, Article 130233 [Periódico revisado por pares]

Elsevier B.V

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9
Crystal structure and luminescent mechanochromism of a quinoline-appended acylhydrazone ligand and its Zn(II) complex
Crystal structure and luminescent mechanochromism of a quinoline-appended acylhydrazone ligand and its Zn(II) complex
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Crystal structure and luminescent mechanochromism of a quinoline-appended acylhydrazone ligand and its Zn(II) complex

Yan, Yi-Bin ; Yang, Ru-Wa ; Zhang, Hai-Wei ; Zhang, Yang ; Dong, Wen-Kui

Journal of molecular structure, 2024-03, Vol.1299, p.137148, Article 137148 [Periódico revisado por pares]

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10
Synthesis, crystal structure, DFT, vibrational properties, Hirshfeld surface and antitumor activity studies of tert‑butyl (R)-(1-(4-(4-amino-1H-pyrrolo [3,2-c]pyridine-1-carbonyl)phenyl)ethyl)carbamate
Synthesis, crystal structure, DFT, vibrational properties, Hirshfeld surface and antitumor activity studies of tert‑butyl (R)-(1-(4-(4-amino-1H-pyrrolo [3,2-c]pyridine-1-carbonyl)phenyl)ethyl)carbamate
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Synthesis, crystal structure, DFT, vibrational properties, Hirshfeld surface and antitumor activity studies of tert‑butyl (R)-(1-(4-(4-amino-1H-pyrrolo [3,2-c]pyridine-1-carbonyl)phenyl)ethyl)carbamate

Wang, Sisi ; Ye, Wenjun ; Song, Wenting ; Yao, Lihong ; Zhang, Jiayan ; Qiu, Xiaosha ; Zhou, Zhixu

Journal of molecular structure, 2023-07, Vol.1283, p.135342, Article 135342 [Periódico revisado por pares]

Elsevier B.V

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