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New polymorph of N-benzoyl-morpholine-4-carbothioamide with ten crystallographically independent molecules in the asymmetric unit: Crystal structure, Hirshfeld surface analysis and Density functional theory calculations
New polymorph of N-benzoyl-morpholine-4-carbothioamide with ten crystallographically independent molecules in the asymmetric unit: Crystal structure, Hirshfeld surface analysis and Density functional theory calculations
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New polymorph of N-benzoyl-morpholine-4-carbothioamide with ten crystallographically independent molecules in the asymmetric unit: Crystal structure, Hirshfeld surface analysis and Density functional theory calculations

Aziz, Hamid ; Saeed, Aamer ; Simpson, Jim ; Hökelek, Tuncer ; Jabeen, Erum

Journal of molecular structure, 2025-02, Vol.1321, Article 139818 [Periódico revisado por pares]

Elsevier B.V

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2
Solvent polarity dependent photo-induced excited state intramolecular proton transfer for triphenylamine centered bis unsymmetrical azine (TPOV): A computational study
Solvent polarity dependent photo-induced excited state intramolecular proton transfer for triphenylamine centered bis unsymmetrical azine (TPOV): A computational study
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Solvent polarity dependent photo-induced excited state intramolecular proton transfer for triphenylamine centered bis unsymmetrical azine (TPOV): A computational study

Tang, Zhe ; Wang, Shuyue ; Wang, Xiaochen ; Fan, Binbin ; Wei, Qingfeng ; Zhao, Jinfeng

Journal of molecular structure, 2025-01, Vol.1319, p.139474, Article 139474 [Periódico revisado por pares]

Elsevier B.V

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3
First principles study on interactions in inorganic molecular crystals at zero dimensions
First principles study on interactions in inorganic molecular crystals at zero dimensions
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First principles study on interactions in inorganic molecular crystals at zero dimensions

Raza, Nimra Zaib ; Majid, Abdul ; Jabeen, Alia ; Haider, Sajjad ; Alam, Kamran

Journal of molecular structure, 2024-12, Vol.1317, p.139102, Article 139102 [Periódico revisado por pares]

Elsevier B.V

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4
Strong ferroelectricity in one-dimensional materials self-assembled by superatomic metal halide clusters
Strong ferroelectricity in one-dimensional materials self-assembled by superatomic metal halide clusters
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Strong ferroelectricity in one-dimensional materials self-assembled by superatomic metal halide clusters

Guo, Yu ; Zhao, Yang ; Ling, Qiao ; Zhou, Si ; Zhao, Jijun

Frontiers of physics, 2024-12, Vol.19 (6), p.63210 [Periódico revisado por pares]

Beijing: Higher Education Press

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5
Synthesis and structural elucidation of novel Bis-chalcone dyes: solvent/media effects, DNA binding, and molecular docking with their anticancer efficacy
Synthesis and structural elucidation of novel Bis-chalcone dyes: solvent/media effects, DNA binding, and molecular docking with their anticancer efficacy
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Synthesis and structural elucidation of novel Bis-chalcone dyes: solvent/media effects, DNA binding, and molecular docking with their anticancer efficacy

El-Nahass, Marwa N. ; Hussein, Basma ; Fayed, Tarek A. ; El-Gamil, Mohammed M. ; Noser, Ahmed A.

Chemical papers, 2024-12, Vol.78 (12), p.7055-7087 [Periódico revisado por pares]

Cham: Springer International Publishing

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6
Unveiling the Anti-convulsant Potential of Novel Series of 1,2,4-Triazine- 6H-Indolo[2,3-b]quinoline Derivatives: In Silico Molecular Docking, ADMET, DFT, and Molecular Dynamics Exploration
Unveiling the Anti-convulsant Potential of Novel Series of 1,2,4-Triazine- 6H-Indolo[2,3-b]quinoline Derivatives: In Silico Molecular Docking, ADMET, DFT, and Molecular Dynamics Exploration
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Unveiling the Anti-convulsant Potential of Novel Series of 1,2,4-Triazine- 6H-Indolo[2,3-b]quinoline Derivatives: In Silico Molecular Docking, ADMET, DFT, and Molecular Dynamics Exploration

Singh, Hariram ; Pathak, Devender

Current computer-aided drug design, 2024-12, Vol.20 (6), p.822-834 [Periódico revisado por pares]

Sharjah: Bentham Science Publishers

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7
Colourful 3-amino-1,8-naphthalimide alkyl-substituted fluorescent derivatives
Colourful 3-amino-1,8-naphthalimide alkyl-substituted fluorescent derivatives
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Colourful 3-amino-1,8-naphthalimide alkyl-substituted fluorescent derivatives

Johnson, Alex D. ; Szaciłowski, Konrad ; Magri, David C.

Dyes and pigments, 2024-12, Vol.231, p.112424, Article 112424 [Periódico revisado por pares]

Elsevier Ltd

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8
An anthraquinone derivative for modulating the energy levels of polysulfide molecular orbitals to enhance the kinetics of redox reactions
An anthraquinone derivative for modulating the energy levels of polysulfide molecular orbitals to enhance the kinetics of redox reactions
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An anthraquinone derivative for modulating the energy levels of polysulfide molecular orbitals to enhance the kinetics of redox reactions

Gao, Ruili ; Wang, Hui ; You, Huijuan ; Ren, Jianwei ; Wang, Kunpeng ; Teng, Chao ; Wang, Xuyun ; Wang, Rongfang

Journal of alloys and compounds, 2024-11, Vol.1006, p.176275, Article 176275 [Periódico revisado por pares]

Elsevier B.V

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9
Experimental investigation and molecular reaction mechanism of methane/powdered coal deflagrations inhibited by neosynthetic fly-ash inhibitors
Experimental investigation and molecular reaction mechanism of methane/powdered coal deflagrations inhibited by neosynthetic fly-ash inhibitors
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Experimental investigation and molecular reaction mechanism of methane/powdered coal deflagrations inhibited by neosynthetic fly-ash inhibitors

Wang, Jiachen ; Li, Haitao ; Jiang, Xinsheng ; Li, Shanshan ; Diao, Shoutong ; Yao, Yihao ; Yu, Minggao

Process safety and environmental protection, 2024-11, Vol.191, p.177-192 [Periódico revisado por pares]

Elsevier Ltd

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10
Uncovering solvent-polarity-associated excited state behaviors for the novel PQ-BSD fluorophore: A theoretical study
Uncovering solvent-polarity-associated excited state behaviors for the novel PQ-BSD fluorophore: A theoretical study
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Uncovering solvent-polarity-associated excited state behaviors for the novel PQ-BSD fluorophore: A theoretical study

Pan, Jiaoni ; Ma, Muhan ; Chen, Jiahe ; Gao, Xiran ; Zhao, Jinfeng

Chemical physics letters, 2024-11, Vol.854, Article 141564 [Periódico revisado por pares]

Elsevier B.V

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Deste Autor:

  1. Oliveira, H
  2. Lima, G
  3. Fleming, I
  4. Silva, G
  5. Souza, R

Neste Assunto:

  1. Science & Technology
  2. Molecular Orbitals
  3. Physical Sciences
  4. Chemistry
  5. Physics

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