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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
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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12
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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13
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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14
X-ray diffraction and theoretical study of molecular and crystal structure of new crystalline aryl- and alkyl-substituted N-(adamantan-1-yl)amides: Similarities and differences
X-ray diffraction and theoretical study of molecular and crystal structure of new crystalline aryl- and alkyl-substituted N-(adamantan-1-yl)amides: Similarities and differences
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X-ray diffraction and theoretical study of molecular and crystal structure of new crystalline aryl- and alkyl-substituted N-(adamantan-1-yl)amides: Similarities and differences

Mescheryakova, Ekaterina S. ; Bikmukhametov, Kamil Sh ; Bayguzina, Alfiya R. ; Lutfullina, Alsu R. ; Tulyabaev, Arthur R. ; Khalilov, Leonard M.

Journal of molecular structure, 2022-08, Vol.1261, p.132783, Article 132783 [Periódico revisado por pares]

Elsevier B.V

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15
Synthesis, structure, optical and thermal analysis of the new compound of the new compound organo-metallic (C5H6N)2TeCl6
Synthesis, structure, optical and thermal analysis of the new compound of the new compound organo-metallic (C5H6N)2TeCl6
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Synthesis, structure, optical and thermal analysis of the new compound of the new compound organo-metallic (C5H6N)2TeCl6

Maraii, Dhaou ; Dammak, Mohamed

Journal of molecular structure, 2022-01, Vol.1247, p.131282, Article 131282 [Periódico revisado por pares]

Elsevier B.V

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16
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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17
Novel structurally characterized Co(II) metal-organic framework and Cd(II) coordination polymer self-assembled from a pyridine-terminal salamo-like ligand bearing various coordination modes
Novel structurally characterized Co(II) metal-organic framework and Cd(II) coordination polymer self-assembled from a pyridine-terminal salamo-like ligand bearing various coordination modes
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Novel structurally characterized Co(II) metal-organic framework and Cd(II) coordination polymer self-assembled from a pyridine-terminal salamo-like ligand bearing various coordination modes

Wang, Ji-Fa ; Feng, Tao ; Li, Ya-Juan ; Sun, Yin-Xia ; Dong, Wen-Kui ; Ding, Yu-Jie

Journal of molecular structure, 2021-05, Vol.1231, p.129950, Article 129950 [Periódico revisado por pares]

Elsevier B.V

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18
Synthesis, structural characterization, Hirshfeld surface analysis and conduction pathways of Na2Li2(H3O)2[V10O28].18H2O compound
Synthesis, structural characterization, Hirshfeld surface analysis and conduction pathways of Na2Li2(H3O)2[V10O28].18H2O compound
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Synthesis, structural characterization, Hirshfeld surface analysis and conduction pathways of Na2Li2(H3O)2[V10O28].18H2O compound

KSIKSI, Regaya ; AISSA, Taissir ; ZID, Mohamed Faouzi

Journal of molecular structure, 2022-09, Vol.1263, p.133064, Article 133064 [Periódico revisado por pares]

Elsevier B.V

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19
Vibrational spectroscopic, structural and quantum chemical studies on N-phenyl-3-pyridinecarboxamide
Vibrational spectroscopic, structural and quantum chemical studies on N-phenyl-3-pyridinecarboxamide
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Vibrational spectroscopic, structural and quantum chemical studies on N-phenyl-3-pyridinecarboxamide

Premkumar, S. ; Rekha, T.N. ; Asath, R. Mohamed ; Jawahar, A. ; Mathavan, T. ; Benial, A. Milton Franklin

Journal of molecular structure, 2016-03, Vol.1107, p.254-265 [Periódico revisado por pares]

Elsevier B.V

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20
Molecular docking, Hirshfeld surface, structural, spectroscopic, electronic, NLO and thermodynamic analyses on novel hybrid compounds containing pyrazole and coumarin cores
Molecular docking, Hirshfeld surface, structural, spectroscopic, electronic, NLO and thermodynamic analyses on novel hybrid compounds containing pyrazole and coumarin cores
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Molecular docking, Hirshfeld surface, structural, spectroscopic, electronic, NLO and thermodynamic analyses on novel hybrid compounds containing pyrazole and coumarin cores

Sert, Yusuf ; Gümüş, Mehmet ; Gökce, Halil ; Kani, İbrahim ; Koca, İrfan

Journal of molecular structure, 2018-11, Vol.1171, p.850-866 [Periódico revisado por pares]

Elsevier B.V

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Deste Autor:

  1. Diniz, L
  2. Tahir, M
  3. Gutiérrez, E
  4. Hussain, R
  5. Almeida, E

Neste Assunto:

  1. Physical Sciences
  2. Chemistry
  3. Science & Technology
  4. Chemistry, Physical
  5. Mathematical Analysis

  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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