Lista de obras - Carlos E. S. Bernardes - Dominio Público Uruguay

A general strategy for the experimental study of the thermochemistry of protic ionic liquids: enthalpy of formation and vaporisation of 1-methylimidazolium ethanoate ⬇️

artículo científico publicado el 24 de febrero de 2012

AGGREGATES: Finding structures in simulation results of solutions

artículo científico publicado en 2017

All-atom force field for molecular dynamics simulations on organotransition metal solids and liquids. Application to M(CO)(n) (M = Cr, Fe, Ni, Mo, Ru, or W) compounds

artículo científico publicado en 2013

Comparative structural analyses in four ionic liquid systems: the two low-q peaks of IL structure factor functions

artículo científico publicado en 2017

Designing the ammonium cation to achieve a higher hydrophilicity of bistriflimide-based ionic liquids

artículo científico publicado en 2018

Effect of ring substitution on the S-H bond dissociation enthalpies of thiophenols. An experimental and computational study

scientific article published on 01 August 2006

Energetics and Structure of Simvastatin ⬇️

artículo científico publicado el 7 de junio de 2013

Energetics and structure of nicotinic acid (niacin).

artículo científico publicado en 2010

Energetics of C−F, C−Cl, C−Br, and C−I Bonds in 2-Haloethanols. Enthalpies of Formation of XCH2CH2OH (X = F, Cl, Br, I) Compounds and of the 2-Hydroxyethyl Radical

scientific article published on 09 February 2007

Energetics of aqueous solutions of the ionic liquid 1-ethyl-3-methylimidazolium ethylsulfate.

artículo científico publicado en 2010

Energetics of cresols and of methylphenoxyl radicals

artículo científico publicado en 2007

Energetics of the O-H bond and of intramolecular hydrogen bonding in HOC6H4C(O)Y (Y = H, CH3, CH2CH=CH2, C[triple bond]CH, CH2F, NH2, NHCH3, NO2, OH, OCH3, OCN, CN, F, Cl, SH, and SCH3) compounds.

artículo científico publicado en 2008

Energetics of the thermal dimerization of acenaphthylene to heptacyclene.

artículo científico publicado en 2006

Evaluation of the OPLS-AA force field for the study of structural and energetic aspects of molecular organic crystals.

artículo científico publicado en 2015

Extraction Optimization and Structural and Thermal Characterization of the Antimicrobial Abietane 7α-Acetoxy-6β-hydroxyroyleanone.

artículo científico publicado en 2018

ForConX: A forcefield conversion tool based on XML.

artículo científico publicado en 2017

High ionicity ionic liquids (HIILs): comparing the effect of ethylsulfonate and ethylsulfate anions

artículo científico publicado en 2013

Inorganic salts in purely ionic liquid media: the development of high ionicity ionic liquids (HIILs)

article

Ionic liquids with anions based on fluorosulfonyl derivatives: from asymmetrical substitutions to a consistent force field model

artículo científico publicado en 2017

Mixtures of the 1-ethyl-3-methylimidazolium acetate ionic liquid with different inorganic salts: insights into their interactions

artículo científico publicado en 2016

Modeling Halogen Bonds in Ionic Liquids: A Force Field for Imidazolium and Halo-Imidazolium Derivatives

artículo científico publicado en 2017

Modeling the structure and thermodynamics of ferrocenium-based ionic liquids.

artículo científico publicado en 2015

Mutual solubility of water and structural/positional isomers of N-alkylpyridinium-based ionic liquids.

artículo científico publicado en 2010

Nano-segregation in ionic liquids: scorpions and vanishing chains

artículo científico publicado en 2013

Polymorphic Phase Transition in 4′-Hydroxyacetophenone: Equilibrium Temperature, Kinetic Barrier, and the Relative Stability of Z′ = 1 and Z′ = 2 Forms

Polymorphism in 4'-hydroxyacetophenone: a molecular dynamics simulation study

scientific article published on 19 April 2012

Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase Transitions

artículo científico publicado en 2018

Solvation of alcohols in ionic liquids - understanding the effect of the anion and cation

artículo científico publicado en 2018

Solvent effects on the polar network of ionic liquid solutions.

artículo científico publicado en 2015

Structure and Aggregation in the 1,3-Dialkyl-imidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid Family: 2. From Single to Double Long Alkyl Side Chains

artículo científico publicado en 2014

Structure and Aggregation in the 1-Alkyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid Homologous Series

artículo científico publicado en 2014

Structure-property relationships in protic ionic liquids: a study of solvent-solvent and solvent-solute interactions.

artículo científico publicado en 2017

Structure-property relationships in protic ionic liquids: a thermochemical study

scientific article published on 01 August 2017

The Structure of Aqueous Solutions of a Hydrophilic Ionic Liquid: The Full Concentration Range of 1-Ethyl-3-methylimidazolium Ethylsulfate and Water ⬇️

artículo científico publicado el 15 de febrero de 2011

The complex structure of ionic liquids at an atomistic level: from “red-and-greens” to charge templates

Thermal stability of simvastatin under different atmospheres.

artículo científico publicado en 2013

Tuning the miscibility of water in imide-based ionic liquids

artículo científico publicado en 2020

Lista de obras de Carlos E. S. Bernardes

A general strategy for the experimental study of the thermochemistry of protic ionic liquids: enthalpy of formation and vaporisation of 1-methylimidazolium ethanoate ⬇️

AGGREGATES: Finding structures in simulation results of solutions

All-atom force field for molecular dynamics simulations on organotransition metal solids and liquids. Application to M(CO)(n) (M = Cr, Fe, Ni, Mo, Ru, or W) compounds

Comparative structural analyses in four ionic liquid systems: the two low-q peaks of IL structure factor functions

Designing the ammonium cation to achieve a higher hydrophilicity of bistriflimide-based ionic liquids

Effect of ring substitution on the S-H bond dissociation enthalpies of thiophenols. An experimental and computational study

Energetics and Structure of Simvastatin ⬇️

Energetics and structure of nicotinic acid (niacin).

Energetics of C−F, C−Cl, C−Br, and C−I Bonds in 2-Haloethanols. Enthalpies of Formation of XCH2CH2OH (X = F, Cl, Br, I) Compounds and of the 2-Hydroxyethyl Radical

Energetics of aqueous solutions of the ionic liquid 1-ethyl-3-methylimidazolium ethylsulfate.

Energetics of cresols and of methylphenoxyl radicals

Energetics of the O-H bond and of intramolecular hydrogen bonding in HOC6H4C(O)Y (Y = H, CH3, CH2CH=CH2, C[triple bond]CH, CH2F, NH2, NHCH3, NO2, OH, OCH3, OCN, CN, F, Cl, SH, and SCH3) compounds.

Energetics of the thermal dimerization of acenaphthylene to heptacyclene.

Evaluation of the OPLS-AA force field for the study of structural and energetic aspects of molecular organic crystals.

Extraction Optimization and Structural and Thermal Characterization of the Antimicrobial Abietane 7α-Acetoxy-6β-hydroxyroyleanone.

ForConX: A forcefield conversion tool based on XML.

High ionicity ionic liquids (HIILs): comparing the effect of ethylsulfonate and ethylsulfate anions

Inorganic salts in purely ionic liquid media: the development of high ionicity ionic liquids (HIILs)

Ionic liquids with anions based on fluorosulfonyl derivatives: from asymmetrical substitutions to a consistent force field model

Mixtures of the 1-ethyl-3-methylimidazolium acetate ionic liquid with different inorganic salts: insights into their interactions

Modeling Halogen Bonds in Ionic Liquids: A Force Field for Imidazolium and Halo-Imidazolium Derivatives

Modeling the structure and thermodynamics of ferrocenium-based ionic liquids.

Mutual solubility of water and structural/positional isomers of N-alkylpyridinium-based ionic liquids.

Nano-segregation in ionic liquids: scorpions and vanishing chains

Polymorphic Phase Transition in 4′-Hydroxyacetophenone: Equilibrium Temperature, Kinetic Barrier, and the Relative Stability of Z′ = 1 and Z′ = 2 Forms

Polymorphism in 4'-hydroxyacetophenone: a molecular dynamics simulation study

Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase Transitions

Solvation of alcohols in ionic liquids - understanding the effect of the anion and cation

Solvent effects on the polar network of ionic liquid solutions.

Structure and Aggregation in the 1,3-Dialkyl-imidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid Family: 2. From Single to Double Long Alkyl Side Chains

Structure and Aggregation in the 1-Alkyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid Homologous Series

Structure-property relationships in protic ionic liquids: a study of solvent-solvent and solvent-solute interactions.

Structure-property relationships in protic ionic liquids: a thermochemical study

The Structure of Aqueous Solutions of a Hydrophilic Ionic Liquid: The Full Concentration Range of 1-Ethyl-3-methylimidazolium Ethylsulfate and Water ⬇️

The complex structure of ionic liquids at an atomistic level: from “red-and-greens” to charge templates

Thermal stability of simvastatin under different atmospheres.

Tuning the miscibility of water in imide-based ionic liquids