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zadetkov: 51
1.
  • Deformed transition‐state t... Deformed transition‐state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime
    Carvalho‐Silva, Valter H.; Aquilanti, Vincenzo; de Oliveira, Heibbe C. B. ... Journal of computational chemistry, January 30, 2017, Letnik: 38, Številka: 3
    Journal Article
    Recenzirano

    A formulation is presented for the application of tools from quantum chemistry and transition‐state theory to phenomenologically cover cases where reaction rates deviate from Arrhenius law at low ...
Celotno besedilo
Dostopno za: UL
2.
  • Temperature Dependence of R... Temperature Dependence of Rate Processes Beyond Arrhenius and Eyring: Activation and Transitivity
    Carvalho-Silva, Valter H; Coutinho, Nayara D; Aquilanti, Vincenzo Frontiers in chemistry, 05/2019, Letnik: 7
    Journal Article
    Recenzirano
    Odprti dostop

    Advances in the understanding of the dependence of reaction rates from temperature, as motivated from progress in experiments and theoretical tools (e. g., molecular dynamics), are needed for the ...
Celotno besedilo
Dostopno za: UL

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3.
  • From the Kinetic Theory of ... From the Kinetic Theory of Gases to the Kinetics of Rate Processes: On the Verge of the Thermodynamic and Kinetic Limits
    Carvalho-Silva, Valter H; Coutinho, Nayara D; Aquilanti, Vincenzo Molecules (Basel, Switzerland), 04/2020, Letnik: 25, Številka: 9
    Journal Article
    Recenzirano
    Odprti dostop

    A variety of current experiments and molecular dynamics computations are expanding our understanding of rate processes occurring in extreme environments, especially at low temperatures, where ...
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Dostopno za: UL

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4.
  • Kinetics of the OH+HCl→H2O+... Kinetics of the OH+HCl→H2O+Cl reaction: Rate determining roles of stereodynamics and roaming and of quantum tunneling
    Coutinho, Nayara D.; Sanches‐Neto, Flavio O.; Carvalho‐Silva, Valter H. ... Journal of computational chemistry, November 15, 2018, Letnik: 39, Številka: 30
    Journal Article
    Recenzirano

    The OH + HCl → H2O + Cl reaction is one of the most studied four‐body systems, extensively investigated by both experimental and theoretical approaches. Here, as a continuation of our previous work ...
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Dostopno za: UL
5.
  • "Transitivity": A Code for ... "Transitivity": A Code for Computing Kinetic and Related Parameters in Chemical Transformations and Transport Phenomena
    Machado, Hugo G; Sanches-Neto, Flávio O; Coutinho, Nayara D ... Molecules (Basel, Switzerland), 09/2019, Letnik: 24, Številka: 19
    Journal Article
    Recenzirano
    Odprti dostop

    The Transitivity function, defined in terms of the reciprocal of the apparent activation energy, measures the propensity for a reaction to proceed and can provide a tool for implementing ...
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Dostopno za: UL

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6.
  • Combined Role of the Asymme... Combined Role of the Asymmetric Counteranion-Directed Catalysis (ACDC) and Ionic Liquid Effect for the Enantioselective Biginelli Multicomponent Reaction
    Alvim, Haline G. O; Pinheiro, Danielle L. J; Carvalho-Silva, Valter H ... Journal of organic chemistry, 10/2018, Letnik: 83, Številka: 19
    Journal Article
    Recenzirano

    This work describes new chiral task-specific ionic liquids bearing chiral anions as the catalysts for the enantioselective multicomponent Biginelli reaction. For the first time, the combined role of ...
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Dostopno za: UL
7.
  • Kinetics, mechanism, and ta... Kinetics, mechanism, and tautomerism in ametryn acid hydrolysis: From molecular structure to environmental impacts
    Ramos, Bruno; Vaz, Wesley F.; Diniz, Luan F. ... Chemosphere (Oxford), 20/May , Letnik: 324
    Journal Article
    Recenzirano

    The excessive use of pesticides and the demand for environmentally friendly compounds have driven the focus to detailed studies of the environmental destination of these compounds. Degradation by ...
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Dostopno za: UL
8.
  • Insights into chalcone anal... Insights into chalcone analogues with potential as antioxidant additives in diesel-biodiesel blends
    Borges, Igor D; Faria, Eduardo C. M; Custódio, Jean F. M ... RSC advances, 11/2022, Letnik: 12, Številka: 53
    Journal Article
    Recenzirano
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    Biodiesel production is one of the promising strategies to reduce diesel consumption and an important contribution to climate change. However, biodiesel stability remains a challenging problem in ...
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Dostopno za: UL
9.
  • Aqueous picloram degradatio... Aqueous picloram degradation by hydroxyl radicals: Unveiling mechanism, kinetics, and ecotoxicity through experimental and theoretical approaches
    Sanches-Neto, Flávio O.; Ramos, Bruno; Lastre-Acosta, Arlen M. ... Chemosphere (Oxford), 09/2021, Letnik: 278
    Journal Article
    Recenzirano

    Pesticides are chemical compounds widely used to combat pests in crops, and they thus play a key role in agricultural production. However, due to their persistence in aquatic environments, even at ...
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Dostopno za: UL
10.
  • Deciphering the Dynamics of... Deciphering the Dynamics of Organic Nanoaggregates with AIEE Effect and Excited States: Lipophilic Benzothiadiazole Derivatives as Selective Cell Imaging Probes
    Sodre, Elaine R; Guido, Bruna C; de Souza, Paulo E. N ... Journal of organic chemistry, 10/2020, Letnik: 85, Številka: 19
    Journal Article
    Recenzirano

    An aggregation-induced emission enhancement (AIEE) effect in fluorescent lipophilic 2,1,3-benzothiadiazole (BTD) derivatives and their organic nanoaggregates were studied. A set of techniques such as ...
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Dostopno za: UL
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zadetkov: 51

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