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RESEARCH PAPER · Journal of Molecular Structure · 2021

Computational approach in lignin structural models: Influence of non-covalent intramolecular interactions on βO4 bond properties

Carlos Augusto Cabral Kramer, Ámison Rick Lopes da Silva, Pedro de Lima‐Neto, Luciene Santos de Carvalho

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Computational approach in lignin structural models: Influence of non-covalent intramolecular interactions on βO4 bond propertiesOriginalCalcium-Lignosulfonate-Filled Rubber Compounds Based on NBR with Enhanced Physical–Mechanical Characteristics10Hydrothermal Synthesis, crystal structure, DFT studies, and molecular docking of Zn-BTC MOF as potential antiprotozoal agents32Gas-Phase Interaction of CO, CO2, H2S, NH3, NO, NO2, and SO2 with Zn12O12 and Zn24 Atomic Clusters65Analysis of Fe2+ and Mn2+ ions in DES and water: A theoretical study using molecular dynamic simulations, QTAIM and NCI-RDG20Use quantum mechanical computational methods to investigate interactions between imidacloprid and boron nitride nanotubes0Benefits of Incorporating Lignin into Starch-Based Films: A Brief Review32A review of computational approaches used in the modelling, design, and manufacturing of biodegradable and biobased polymers57Lignin polymerization: towards high-performance materials162Decoding solvent-lignin interactions: The role of hydrogen bonding in enhancing solubility21Theoretical Study of Fe3+ and Ni2+ Ion Interactions in Ethaline as the Deep Eutectic Solvent and Water Solutions Using Molecular Dynamics, Quantum Theory of Atoms in Molecules, and Non-Covalent Interactions6Lignin Dissolution and Direct Ultrasmall‐Lignin‐Nanoparticle Formation in Acidic and Alkaline Deep Eutectic Solvents: A Molecular‐Level Insight24Lignin Dissolution and Direct Ultrasmall‐Lignin‐Nanoparticle Formation in Acidic and Alkaline Deep Eutectic Solvents: A Molecular‐Level Insight5Electronic and adsorption properties of the Zigzag-Edged triangle graphene flakes doped with transition metal: DFT investigation1Fresh and freeze-dried pulp of Eugenia gracillima Kiaersk. (Myrtaceae): Composition and thermostability of an unconventional edible Brazilian fruit0Structural and electronic features of functionalized boron nitride quantum dots: DFT investigation0

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15 direct citing papers saved.

  1. Calcium-Lignosulfonate-Filled Rubber Compounds Based on NBR with Enhanced Physical–Mechanical Characteristics

    Polymers · 2022-12-07

    Ján Kruželák, Klaudia Hložeková, Andrea Kvasničáková, Michaela Džuganová, Ján Hronkovič, Jozef Preťo, Ivan Hudec

    Read original paper ↗ ·

  2. Hydrothermal Synthesis, crystal structure, DFT studies, and molecular docking of Zn-BTC MOF as potential antiprotozoal agents

    Journal of Molecular Structure · 2022-12-20

    Chinyere A. Anyama, Hitler Louis, Bassey E. Inah, Terkumbur Emmanuel Gber, Joseph O. Ogar, Ayi A. Ayi

    Read original paper ↗ ·

  3. Gas-Phase Interaction of CO, CO2, H2S, NH3, NO, NO2, and SO2 with Zn12O12 and Zn24 Atomic Clusters

    ACS Omega · 2023-05-31

    Mohsen Doust Mohammadi, Hitler Louis, Udochukwu G. Chukwu, Somnath Bhowmick, Michael E. Rasaki, George Biskos

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  4. Analysis of Fe2+ and Mn2+ ions in DES and water: A theoretical study using molecular dynamic simulations, QTAIM and NCI-RDG

    Colloids and Surfaces A Physicochemical and Engineering Aspects · 2023-06-06

    Laudenor Amorim, Renato Veríssimo de Oliveira, Lucas Lima Bezerra, Lucas Pinheiro Coutinho, Pierre Basílio Almeida Fechine, Adriana Nunes Correia, Ámison Rick Lopes da Silva, Pedro de Lima‐Neto, Norberto de K. V. Monteiro

    Read original paper ↗ ·

  5. Use quantum mechanical computational methods to investigate interactions between imidacloprid and boron nitride nanotubes

    Colloids and Surfaces A Physicochemical and Engineering Aspects · 2024-01-05

    Ámison Rick Lopes da Silva, Carlos Alberto Martínez-Huitle, Carlos Augusto Cabral Kramer

    Read original paper ↗ ·

  6. Benefits of Incorporating Lignin into Starch-Based Films: A Brief Review

    Polymers · 2024-08-13

    Lamia Zuñiga Liñan, Farayde Matta Fakhouri, Gislaine Ferreira Nogueira, Justin Orazio Zoppe, José Ignácio Velasco

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  7. A review of computational approaches used in the modelling, design, and manufacturing of biodegradable and biobased polymers

    Progress in Polymer Science · 2024-09-10

    Bronwyn G. Laycock, Clement Matthew Chan, Peter J. Halley

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  8. Lignin polymerization: towards high-performance materials

    Chemical Society Reviews · 2025-01-01

    Yan Li, Alberto José Huertas-Alonso, Hai Liu, Lin Dai, Chuanling Si, Mika Henrikki Sipponen

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  9. Decoding solvent-lignin interactions: The role of hydrogen bonding in enhancing solubility

    Chemical Engineering Science · 2025-03-07

    Danyang Cao, Qingwei Gao, Huaze Sun, Xin Fang Feng, Jiahua Zhu, Xiaohua Lu, Liwen Mu

    Read original paper ↗ ·

  10. Theoretical Study of Fe3+ and Ni2+ Ion Interactions in Ethaline as the Deep Eutectic Solvent and Water Solutions Using Molecular Dynamics, Quantum Theory of Atoms in Molecules, and Non-Covalent Interactions

    ACS Omega · 2025-04-16

    Laudenor Amorim, Renato Veríssimo de Oliveira, Lucas Lima Bezerra, Pierre Basílio Almeida Fechine, Adriana Nunes Correia, Pedro de Lima‐Neto, Norberto de Kássio Vieira Monteiro

    Read original paper ↗ ·

  11. Lignin Dissolution and Direct Ultrasmall‐Lignin‐Nanoparticle Formation in Acidic and Alkaline Deep Eutectic Solvents: A Molecular‐Level Insight

    Angewandte Chemie International Edition · 2025-05-22

    Yue Xin, Jinxin Lin, Otto Mankinen, Terhi Suopajärvi, Marja Mikola, Atte Mikkelson, Harri Huttunen, Liheng Chen, Juha Ahola, Ville‐Veikko Telkki, Shirong Sun, Henrikki Liimatainen

    Read original paper ↗ ·

  12. Lignin Dissolution and Direct Ultrasmall‐Lignin‐Nanoparticle Formation in Acidic and Alkaline Deep Eutectic Solvents: A Molecular‐Level Insight

    Angewandte Chemie · 2025-05-22

    Yue Xin, Jinxin Lin, Otto Mankinen, Terhi Suopajärvi, Marja Mikola, Atte Mikkelson, Harri Huttunen, Liheng Chen, Juha Ahola, Ville‐Veikko Telkki, Shirong Sun, Henrikki Liimatainen

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  13. Electronic and adsorption properties of the Zigzag-Edged triangle graphene flakes doped with transition metal: DFT investigation

    Optical and Quantum Electronics · 2026-01-20

    Hayam Osman Taha, A.M. El Mahdy, H. I. Lebda, E. A. El-Wanees

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  14. Fresh and freeze-dried pulp of Eugenia gracillima Kiaersk. (Myrtaceae): Composition and thermostability of an unconventional edible Brazilian fruit

    Food Chemistry · 2026-06-30

    Bruno Fonsêca Feitosa, Elenilson de Godoy Alves Filho, Betina Louise Angioletti, Raphael Lucas Jacinto Almeida, Rodholfo da Silva Barbosa Ferreira, Erivaldo Genuíno Lima, Ámison Rick Lopes da Silva, Bárbara Fernanda Figueiredo dos Santos, Vilmar Luiz Lermen, Mônica Tejo Cavalcanti, Suelí Rodrigues, Lilian Regina Barros Mariutti

    Read original paper ↗ ·

  15. Structural and electronic features of functionalized boron nitride quantum dots: DFT investigation

    Optical and Quantum Electronics · 2026-07-24

    Hayam Osman Taha, A.M. El Mahdy, M. A. Ramadan, H. I. Lebda

    Read original paper ↗ ·
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