about
Mutual solubility of water and structural/positional isomers of N-alkylpyridinium-based ionic liquids.Solvent effects on the polar network of ionic liquid solutions.Mixtures of the 1-ethyl-3-methylimidazolium acetate ionic liquid with different inorganic salts: insights into their interactions.Modeling the structure and thermodynamics of ferrocenium-based ionic liquids.Evaluation of the OPLS-AA force field for the study of structural and energetic aspects of molecular organic crystals.Energetics of aqueous solutions of the ionic liquid 1-ethyl-3-methylimidazolium ethylsulfate.Energetics and structure of nicotinic acid (niacin).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.Modeling Halogen Bonds in Ionic Liquids: A Force Field for Imidazolium and Halo-Imidazolium Derivatives.Ionic liquids with anions based on fluorosulfonyl derivatives: from asymmetrical substitutions to a consistent force field model.AGGREGATES: Finding structures in simulation results of solutions.Structure-property relationships in protic ionic liquids: a study of solvent-solvent and solvent-solute interactions.Solvation of alcohols in ionic liquids - understanding the effect of the anion and cation.Extraction Optimization and Structural and Thermal Characterization of the Antimicrobial Abietane 7α-Acetoxy-6β-hydroxyroyleanone.ForConX: A forcefield conversion tool based on XML.Thermal stability of simvastatin under different atmospheres.Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase TransitionsHigh ionicity ionic liquids (HIILs): comparing the effect of ethylsulfonate and ethylsulfate anionsDesigning the ammonium cation to achieve a higher hydrophilicity of bistriflimide-based ionic liquidsThe complex structure of ionic liquids at an atomistic level: from “red-and-greens” to charge templatesPolymorphic Phase Transition in 4′-Hydroxyacetophenone: Equilibrium Temperature, Kinetic Barrier, and the Relative Stability of Z′ = 1 and Z′ = 2 FormsInorganic salts in purely ionic liquid media: the development of high ionicity ionic liquids (HIILs)Structure and Aggregation in the 1,3-Dialkyl-imidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid Family: 2. From Single to Double Long Alkyl Side ChainsEnergetics 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 RadicalComparative structural analyses in four ionic liquid systems: the two low-q peaks of IL structure factor functionsStructure and Aggregation in the 1-Alkyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid Homologous SeriesNano-segregation in ionic liquids: scorpions and vanishing chainsEffect of ring substitution on the S-H bond dissociation enthalpies of thiophenols. An experimental and computational studyEnergetics of cresols and of methylphenoxyl radicalsThe structure of aqueous solutions of a hydrophilic ionic liquid: the full concentration range of 1-ethyl-3-methylimidazolium ethylsulfate and waterA general strategy for the experimental study of the thermochemistry of protic ionic liquids: enthalpy of formation and vaporisation of 1-methylimidazolium ethanoatePolymorphism in 4'-hydroxyacetophenone: a molecular dynamics simulation studyAll-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) compoundsEnergetics and structure of simvastatinStructure-property relationships in protic ionic liquids: a thermochemical study
P50
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P50
description
researcher, ORCID id # 0000-0003-1490-9728
@en
name
Carlos E. S. Bernardes
@ast
Carlos E. S. Bernardes
@en
Carlos E. S. Bernardes
@es
Carlos E. S. Bernardes
@nl
type
label
Carlos E. S. Bernardes
@ast
Carlos E. S. Bernardes
@en
Carlos E. S. Bernardes
@es
Carlos E. S. Bernardes
@nl
prefLabel
Carlos E. S. Bernardes
@ast
Carlos E. S. Bernardes
@en
Carlos E. S. Bernardes
@es
Carlos E. S. Bernardes
@nl
P1153
12766518600
P21
P31
P496
0000-0003-1490-9728