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List of works by 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 ⬇️

scientific article published on February 24, 2012

AGGREGATES: Finding structures in simulation results of solutions

scientific article published on 19 January 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

scientific article published on 21 October 2013

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

scientific article published on 8 November 2017

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

scientific article published on 01 July 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 ⬇️

scientific article published on 07 June 2013

Energetics and structure of nicotinic acid (niacin).

scientific article published in April 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.

scientific article published on October 2010

Energetics of cresols and of methylphenoxyl radicals

scientific article published on 11 August 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.

scientific article published on 11 September 2008

Energetics of the thermal dimerization of acenaphthylene to heptacyclene.

scientific article published in February 2006

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

scientific article published on 13 March 2015

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

scientific article published in March 2018

ForConX: A forcefield conversion tool based on XML.

scientific article published in April 2017

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

scientific article published on 01 November 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

scientific article published on 30 October 2017

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

scientific article published on 4 January 2016

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

scientific article

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

scientific article published on April 2015

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

scientific article

Nano-segregation in ionic liquids: scorpions and vanishing chains

scientific article published in 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

scientific article published on 04 October 2018

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

scientific article published on 10 January 2018

Solvent effects on the polar network of ionic liquid solutions.

scientific article

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

scientific article published on 10 June 2014

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

scientific article published on 2 January 2014

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

scientific article published on 12 October 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 ⬇️

scientific article published on February 15, 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.

scientific article published on 22 November 2013

Tuning the miscibility of water in imide-based ionic liquids

scientific article published on 02 November 2020

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