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Filtros : "QUÍMICA QUÂNTICA" "Journal of Molecular Structure: Theochem" Limpar

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  • Artigo de periodico

    Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study (2023)

    Hussain, Shahid; Adeel, Muhammad; Khalid, Muhammad ; Aiman, Ume; Villinger, Alexander ; Braga, Ataualpa Albert Carmo ; Alshehri, Saad M ; Asghar, Muhammad Adnan

    Source: Journal of Molecular Structure. Unidade: IQ

    Assunto: QUÍMICA QUÂNTICA

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    • ABNT

      HUSSAIN, Shahid et al. Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study. Journal of Molecular Structure, v. 1290, p. 1-12 art. 135948, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2023.135948. Acesso em: 23 ago. 2024.

    • APA

      Hussain, S., Adeel, M., Khalid, M., Aiman, U., Villinger, A., Braga, A. A. C., et al. (2023). Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study. Journal of Molecular Structure, 1290, 1-12 art. 135948. doi:10.1016/j.molstruc.2023.135948

    • NLM

      Hussain S, Adeel M, Khalid M, Aiman U, Villinger A, Braga AAC, Alshehri SM, Asghar MA. Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study [Internet]. Journal of Molecular Structure. 2023 ; 1290 1-12 art. 135948.[citado 2024 ago. 23 ] Available from: https://doi.org/10.1016/j.molstruc.2023.135948

    • Vancouver

      Hussain S, Adeel M, Khalid M, Aiman U, Villinger A, Braga AAC, Alshehri SM, Asghar MA. Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study [Internet]. Journal of Molecular Structure. 2023 ; 1290 1-12 art. 135948.[citado 2024 ago. 23 ] Available from: https://doi.org/10.1016/j.molstruc.2023.135948

  • Artigo de periodico

    Experimental and quantum chemical approaches for Hydrazide-based crystalline organic chromophores: synthesis, SC-XRD, spectroscopic and nonlinear optical properties (2023)

    Kausar, Naghmana ; Murtaza, Shahzad ; Khalid, Muhammad; Shoukat, Uzma; Asad, Mehwish; Arshad, Muhammad Nadeem ; Asiri, Abdullah M ; Braga, Ataualpa Albert Carmo

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: COMPOSTOS ORGÂNICOS, QUÍMICA QUÂNTICA

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    • ABNT

      KAUSAR, Naghmana et al. Experimental and quantum chemical approaches for Hydrazide-based crystalline organic chromophores: synthesis, SC-XRD, spectroscopic and nonlinear optical properties. Journal of Molecular Structure, v. 1272, p. 1-14 art. 134208, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2022.134208. Acesso em: 23 ago. 2024.

    • APA

      Kausar, N., Murtaza, S., Khalid, M., Shoukat, U., Asad, M., Arshad, M. N., et al. (2023). Experimental and quantum chemical approaches for Hydrazide-based crystalline organic chromophores: synthesis, SC-XRD, spectroscopic and nonlinear optical properties. Journal of Molecular Structure, 1272, 1-14 art. 134208. doi:10.1016/j.molstruc.2022.134208

    • NLM

      Kausar N, Murtaza S, Khalid M, Shoukat U, Asad M, Arshad MN, Asiri AM, Braga AAC. Experimental and quantum chemical approaches for Hydrazide-based crystalline organic chromophores: synthesis, SC-XRD, spectroscopic and nonlinear optical properties [Internet]. Journal of Molecular Structure. 2023 ; 1272 1-14 art. 134208.[citado 2024 ago. 23 ] Available from: https://doi.org/10.1016/j.molstruc.2022.134208

    • Vancouver

      Kausar N, Murtaza S, Khalid M, Shoukat U, Asad M, Arshad MN, Asiri AM, Braga AAC. Experimental and quantum chemical approaches for Hydrazide-based crystalline organic chromophores: synthesis, SC-XRD, spectroscopic and nonlinear optical properties [Internet]. Journal of Molecular Structure. 2023 ; 1272 1-14 art. 134208.[citado 2024 ago. 23 ] Available from: https://doi.org/10.1016/j.molstruc.2022.134208

  • Artigo de periodico

    Mor-Dalphos-Pd (II) oxidative addition complexes and related 'NH IND. 3' adducts: insights into bonding and nonbonding interactions (2016)

    Batista, Ana Paula de Lima; Braga, Ataualpa Albert Carmo

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: CATÁLISE, QUÍMICA QUÂNTICA

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    • ABNT

      BATISTA, Ana Paula de Lima e BRAGA, Ataualpa Albert Carmo. Mor-Dalphos-Pd (II) oxidative addition complexes and related 'NH IND. 3' adducts: insights into bonding and nonbonding interactions. Journal of Molecular Structure, v. 1120, p. 245-249, 2016Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2016.05.041. Acesso em: 23 ago. 2024.

    • APA

      Batista, A. P. de L., & Braga, A. A. C. (2016). Mor-Dalphos-Pd (II) oxidative addition complexes and related 'NH IND. 3' adducts: insights into bonding and nonbonding interactions. Journal of Molecular Structure, 1120, 245-249. doi:10.1016/j.molstruc.2016.05.041

    • NLM

      Batista AP de L, Braga AAC. Mor-Dalphos-Pd (II) oxidative addition complexes and related 'NH IND. 3' adducts: insights into bonding and nonbonding interactions [Internet]. Journal of Molecular Structure. 2016 ; 1120 245-249.[citado 2024 ago. 23 ] Available from: https://doi.org/10.1016/j.molstruc.2016.05.041

    • Vancouver

      Batista AP de L, Braga AAC. Mor-Dalphos-Pd (II) oxidative addition complexes and related 'NH IND. 3' adducts: insights into bonding and nonbonding interactions [Internet]. Journal of Molecular Structure. 2016 ; 1120 245-249.[citado 2024 ago. 23 ] Available from: https://doi.org/10.1016/j.molstruc.2016.05.041

  • Artigo de periodico

    An ab initio study of the electronic and vibrational properties of pyrazine...HX...XH...pyrazine...HX hydrogen-bonded complexes(X=F, NC, Cl, CN and CCH) (2005)

    Silva, João Bosco P. da; Silva Júnior, Mário R.; Ramos, Mozart N.; Galembeck, Sérgio Emanuel

    Source: Journal of Molecular Structure. Unidade: FFCLRP

    Subjects: ÁTOMOS DE HIDROGÊNIO, QUÍMICA QUÂNTICA

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    • ABNT

      SILVA, João Bosco P. da et al. An ab initio study of the electronic and vibrational properties of pyrazine..HX..XH..pyrazine..HX hydrogen-bonded complexes(X=F, NC, Cl, CN and CCH). Journal of Molecular Structure, v. 744-747, p. 217-220, 2005Tradução . . Acesso em: 23 ago. 2024.

    • APA

      Silva, J. B. P. da, Silva Júnior, M. R., Ramos, M. N., & Galembeck, S. E. (2005). An ab initio study of the electronic and vibrational properties of pyrazine..HX..XH..pyrazine..HX hydrogen-bonded complexes(X=F, NC, Cl, CN and CCH). Journal of Molecular Structure, 744-747, 217-220.

    • NLM

      Silva JBP da, Silva Júnior MR, Ramos MN, Galembeck SE. An ab initio study of the electronic and vibrational properties of pyrazine..HX..XH..pyrazine..HX hydrogen-bonded complexes(X=F, NC, Cl, CN and CCH). Journal of Molecular Structure. 2005 ; 744-747 217-220.[citado 2024 ago. 23 ]

    • Vancouver

      Silva JBP da, Silva Júnior MR, Ramos MN, Galembeck SE. An ab initio study of the electronic and vibrational properties of pyrazine..HX..XH..pyrazine..HX hydrogen-bonded complexes(X=F, NC, Cl, CN and CCH). Journal of Molecular Structure. 2005 ; 744-747 217-220.[citado 2024 ago. 23 ]

  • Artigo de periodico

    Molecular orbital calculations, experimental and theoretical UV spectra of granulatimides and didemnimides, biologically active polycyclic heteroaromatic alkaloids from the ascidian Didemnum granulation (2001)

    Camargo, Ademir João; Oliveira, Jaine Honorata Hortolan Luis de; Trsic, Milan; Berlinck, Roberto Gomes de Souza

    Source: Journal of Molecular Structure. Unidade: IQSC

    Subjects: QUÍMICA QUÂNTICA, QUÍMICA QUÂNTICA, INVERTEBRADOS MARINHOS

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    • ABNT

      CAMARGO, Ademir João et al. Molecular orbital calculations, experimental and theoretical UV spectra of granulatimides and didemnimides, biologically active polycyclic heteroaromatic alkaloids from the ascidian Didemnum granulation. Journal of Molecular Structure, v. 559, p. 67-77, 2001Tradução . . Disponível em: https://doi.org/10.1016/s0022-2860(00)00681-5. Acesso em: 23 ago. 2024.

    • APA

      Camargo, A. J., Oliveira, J. H. H. L. de, Trsic, M., & Berlinck, R. G. de S. (2001). Molecular orbital calculations, experimental and theoretical UV spectra of granulatimides and didemnimides, biologically active polycyclic heteroaromatic alkaloids from the ascidian Didemnum granulation. Journal of Molecular Structure, 559, 67-77. doi:10.1016/s0022-2860(00)00681-5

    • NLM

      Camargo AJ, Oliveira JHHL de, Trsic M, Berlinck RG de S. Molecular orbital calculations, experimental and theoretical UV spectra of granulatimides and didemnimides, biologically active polycyclic heteroaromatic alkaloids from the ascidian Didemnum granulation [Internet]. Journal of Molecular Structure. 2001 ; 559 67-77.[citado 2024 ago. 23 ] Available from: https://doi.org/10.1016/s0022-2860(00)00681-5

    • Vancouver

      Camargo AJ, Oliveira JHHL de, Trsic M, Berlinck RG de S. Molecular orbital calculations, experimental and theoretical UV spectra of granulatimides and didemnimides, biologically active polycyclic heteroaromatic alkaloids from the ascidian Didemnum granulation [Internet]. Journal of Molecular Structure. 2001 ; 559 67-77.[citado 2024 ago. 23 ] Available from: https://doi.org/10.1016/s0022-2860(00)00681-5
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