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Synthesis, X-ray structural, Hirshfeld surface analysis, FTIR, MEP and NBO analysis using DFT study of a 4-chlorobenzylammonium nitrate (C7ClH9N)+(NO3)
Synthesis, X-ray structural, Hirshfeld surface analysis, FTIR, MEP and NBO analysis using DFT study of a 4-chlorobenzylammonium nitrate (C7ClH9N)+(NO3)
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Synthesis, X-ray structural, Hirshfeld surface analysis, FTIR, MEP and NBO analysis using DFT study of a 4-chlorobenzylammonium nitrate (C7ClH9N)+(NO3)

Hakiri, R. ; Ameur, I. ; Abid, S. ; Derbel, N.

Journal of molecular structure, 2018-07, Vol.1164, p.486-492 [Periódico revisado por pares]

Elsevier B.V

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2
Palladium orthometallated complexes containing acetophenoneoxim synthesis, crystal structures and hirshfeld surface analysis
Palladium orthometallated complexes containing acetophenoneoxim synthesis, crystal structures and hirshfeld surface analysis
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Palladium orthometallated complexes containing acetophenoneoxim synthesis, crystal structures and hirshfeld surface analysis

Gabriela F Bozza Renan L de Farias; Ronan F F Souza; Fillipe V Rocha; Carolina V Barra; Victor Marcelo Deflon; Eduardo Tonon de Almeida; Antonio E Mauro; Adelino V. G Netto

Journal of Molecular Structure Amsterdam v. 1175, p. 195-207, Jan.2019

Amsterdam 2019

Localização: IQSC - Inst. Química de São Carlos    (P17791 )(Acessar)

3
Computational analysis of aspirin
Computational analysis of aspirin
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Computational analysis of aspirin

Alkhimova, Larisa E. ; Babashkina, Maria G. ; Safin, Damir A.

Journal of molecular structure, 2022-03, Vol.1251, p.131975, Article 131975 [Periódico revisado por pares]

Elsevier B.V

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4
MicroScale Thermophoresis: Interaction analysis and beyond
MicroScale Thermophoresis: Interaction analysis and beyond
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MicroScale Thermophoresis: Interaction analysis and beyond

Jerabek-Willemsen, Moran ; André, Timon ; Wanner, Randy ; Roth, Heide Marie ; Duhr, Stefan ; Baaske, Philipp ; Breitsprecher, Dennis

Journal of molecular structure, 2014-12, Vol.1077, p.101-113 [Periódico revisado por pares]

Elsevier B.V

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5
rt Synthesis of 3-methyl-N-((4′-(3-methylbenzamido)-[1,1′-biphenyl]-4-yl)carbamothioyl)benzamide, X-ray structural analysis, DFT-guided investigation, Hirshfeld analysis and docking to jack bean urease
rt Synthesis of 3-methyl-N-((4′-(3-methylbenzamido)-[1,1′-biphenyl]-4-yl)carbamothioyl)benzamide, X-ray structural analysis, DFT-guided investigation, Hirshfeld analysis and docking to jack bean urease
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rt Synthesis of 3-methyl-N-((4′-(3-methylbenzamido)-[1,1′-biphenyl]-4-yl)carbamothioyl)benzamide, X-ray structural analysis, DFT-guided investigation, Hirshfeld analysis and docking to jack bean urease

Younas, Faiza ; Saeed, Aamer ; Hökelek, Tuncer ; Schulzke, Carola ; Tahira, Sarwat ; Elvers, Benedict J. ; Saeed, Muhammad

Journal of molecular structure, 2024-09, Vol.1311, p.138399, Article 138399 [Periódico revisado por pares]

Elsevier B.V

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6
Molecular structure, vibrational spectroscopic analysis (IR & Raman), HOMO-LUMO and NBO analysis of anti-cancer drug sunitinib using DFT method
Molecular structure, vibrational spectroscopic analysis (IR & Raman), HOMO-LUMO and NBO analysis of anti-cancer drug sunitinib using DFT method
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Molecular structure, vibrational spectroscopic analysis (IR & Raman), HOMO-LUMO and NBO analysis of anti-cancer drug sunitinib using DFT method

Mıhçıokur, Özlem ; Özpozan, Talat

Journal of molecular structure, 2017-12, Vol.1149, p.27-41 [Periódico revisado por pares]

Elsevier B.V

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7
1D-Coordination Polymer of Copper(I) thiocyanate complex with metronidazole: Synthesis, crystal structure, Hirshfeld surface analysis, PXRD, Spectroscopic properties, MEP, QTAIM, π(CN)···tetrel interaction, RDG, and thermal analysis
1D-Coordination Polymer of Copper(I) thiocyanate complex with metronidazole: Synthesis, crystal structure, Hirshfeld surface analysis, PXRD, Spectroscopic properties, MEP, QTAIM, π(CN)···tetrel interaction, RDG, and thermal analysis
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1D-Coordination Polymer of Copper(I) thiocyanate complex with metronidazole: Synthesis, crystal structure, Hirshfeld surface analysis, PXRD, Spectroscopic properties, MEP, QTAIM, π(CN)···tetrel interaction, RDG, and thermal analysis

Ajibola, Abiodun A. ; Cubillán, Néstor ; Wojciechowska, Agnieszka ; Sieroń, Lesław ; Maniukiewicz, Waldemar

Journal of molecular structure, 2024-11, Vol.1315, p.138839, Article 138839 [Periódico revisado por pares]

Elsevier B.V

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8
DFT studies on vibrational and electronic spectra, HOMO–LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate
DFT studies on vibrational and electronic spectra, HOMO–LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate
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DFT studies on vibrational and electronic spectra, HOMO–LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate

Mumit, Mohammad Abdul ; Pal, Tarun Kumar ; Alam, Md Ashraful ; Islam, Md Al-Amin-Al-Azadul ; Paul, Subrata ; Sheikh, Md Chanmiya

Journal of molecular structure, 2020-11, Vol.1220, p.128715-128715, Article 128715 [Periódico revisado por pares]

Netherlands: Elsevier B.V

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9
Spectroscopic (FT-IR, NMR, single crystal XRD) and DFT studies including FMO, Mulliken charges, and Hirshfeld surface analysis, molecular docking and ADME analyses of 2-amino-4′-fluorobenzophenone (FAB)
Spectroscopic (FT-IR, NMR, single crystal XRD) and DFT studies including FMO, Mulliken charges, and Hirshfeld surface analysis, molecular docking and ADME analyses of 2-amino-4′-fluorobenzophenone (FAB)
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Spectroscopic (FT-IR, NMR, single crystal XRD) and DFT studies including FMO, Mulliken charges, and Hirshfeld surface analysis, molecular docking and ADME analyses of 2-amino-4′-fluorobenzophenone (FAB)

Satheeshkumar, Rajendran ; Prabha, Kolandaivel ; Vennila, Kailasam Natesan ; Sayin, Koray ; Güney, Elif ; Kaminsky, Werner ; Acevedo, Roberto

Journal of molecular structure, 2022-11, Vol.1267, p.133552, Article 133552 [Periódico revisado por pares]

Elsevier B.V

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10
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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Deste Autor:

  1. Khalid, M
  2. Braga, A
  3. Tahir, M
  4. Rodrigues, D
  5. Ali, A

Neste Assunto:

  1. Chemistry
  2. Chemistry, Physical
  3. Physical Sciences
  4. Science & Technology
  5. Crystal Structure

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