AGGREGATES: Finding Structures in Simulation Results of Solutions
JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 753-765 4 2017
Carlos E. S. Bernardes

Structure-property relationships in protic ionic liquids: a study of solvent-solvent and solvent-solute interactions
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 28133-28138 11 2017
Joshua E. S. J. Reid , Carlos E. S. Bernardes , Filipe Agapito , F. Martins , Seishi Shimizu , M. E. M. Piedade , Adam J. Walker

Thermochemistry of 4-HOC6H4COR (R = H, CH3, C2H5, n-C3H7, n-C4H9, n-C5H11, and n-C6H13) compounds
JOURNAL OF CHEMICAL THERMODYNAMICS, 104, 281-287 1 2017
Catia S. D. Lopes , Filipe Agapito , Carlos E. S. Bernardes , M. E. M. Piedade

Modeling Halogen Bonds in Ionic Liquids: A Force Field for Imidazolium and Halo-Imidazolium Derivatives
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 6167-6176 12 2017
Carlos E. S. Bernardes , José Nuno Canongia Lopes

Ionic liquids with anions based on fluorosulfonyl derivatives: from asymmetrical substitutions to a consistent force field model
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 29617-29624 11 2017
Andreia S. L. Gouveia , Carlos E. S. Bernardes , Liliana Tomé , Elena I. Lozinskaya , Yakov S. Vygodskii , Alexander S. Shaplov , José Nuno Canongia Lopes , Isabel Marrucho

Structure-property relationships in protic ionic liquids: a thermochemical study
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 19928-19936 8 2017
Joshua E. S. J. Reid , Filipe Agapito , Carlos E. S. Bernardes , F. Martins , Adam J. Walker , Seishi Shimizu , M. E. M. Piedade

Polymorphic Phase Transition in 4 -Hydroxyacetophenone: Equilibrium Temperature, Kinetic Barrier, and the Relative Stability of Z =1 and Z =2 Forms
CRYSTAL GROWTH \& DESIGN, 17, 1918-1932 4 2017
Abhinav Joseph , Carlos E. S. Bernardes , Anna I. Druzhinina , Raisa M. Varushchenko , Thi Yen Nguyen , Franziska Emmerling , Lina Yuan , Valerie Dupray , Gerard Coquerel , M. E. M. Piedade

The standard molar enthalpy of the base catalysed hydrolysis of methyl paraben revisited
JOURNAL OF CHEMICAL THERMODYNAMICS, 103, 176-180 12 2016
Rafael N. Bento , Miguel A. Rendas , Valdir A. R. Semedo , Carlos E. S. Bernardes , M. Soledade C. S. Santos , H. P. Diogo , F. J. N. Antunes , M. E. M. Piedade

Structural and energetic characterization of anhydrous and hemihydrated 2-mercaptoimidazole: Calorimetric, X-ray diffraction, and computational studies
JOURNAL OF CHEMICAL THERMODYNAMICS, 95, 35-48 4 2016
Ana L. R. Silva , Victor M. F. Morais , Maria D. M. C. Ribeiro da Silva , R. A. G. Simões , Carlos E. S. Bernardes , M.Fatima M.Piedade , M. E. M. Piedade

Mixtures of the 1-ethyl-3-methylimidazolium acetate ionic liquid with different inorganic salts: insights into their interactions
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 2756-2766 1 2016
Filipe S. Oliveira , Eurico J. Cabrita , Smilja Todorovic , Carlos E. S. Bernardes , José Nuno Canongia Lopes , Jennifer L. Hodgson , Douglas R. MacFarlane , Luis P. N. Rebelo , Isabel Marrucho

Additive polarizabilities in ionic liquids
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 1665-1670 1 2016
Carlos E. S. Bernardes , Karina Shimizu , José Nuno Canongia Lopes , Philipp Marquetand , Esther Heid , Othmar Steinhauser , Christian Schroeder

Kinetics and Mechanism of the Thermal Dehydration of a Robust and Yet Metastable Hemihydrate of 4-Hydroxynicotinic Acid
CRYSTAL GROWTH \& DESIGN, 15, 3511-3524 7 2015
Abhinav Joseph , Carlos E. S. Bernardes , A. Viana , M.Fatima M.Piedade , M. E. M. Piedade

Evaluation of the OPLS-AA Force Field for the Study of Structural and Energetic Aspects of Molecular Organic Crystals
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 3023-3034 3 2015
Carlos E. S. Bernardes , Abhinav Joseph

Modeling the structure and thermodynamics of ferrocenium-based ionic liquids
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 10200-10208 2015
Carlos E. S. Bernardes , Tomoyuki Mochida , José Nuno Canongia Lopes

Thermochemistry of 1-alkylimidazoles
JOURNAL OF CHEMICAL THERMODYNAMICS, 80, 59-64 1 2015
Joana Vitorino , Filipe Agapito , Carlos E. S. Bernardes , M. E. M. Piedade

Solvent effects on the polar network of ionic liquid solutions
JOURNAL OF PHYSICS-CONDENSED MATTER, 27, 5 2015
Carlos E. S. Bernardes , Karina Shimizu , José Nuno Canongia Lopes

Size Matters: An Experimental and Computational Study of the Influence of Particle Size on the Lattice Energy of NaCl
JOURNAL OF PHYSICAL CHEMISTRY C, 119, 4387-4396 2 2015
Sven Range , Carlos E. S. Bernardes , R. A. G. Simões , Matthias Epple , M. E. M. Piedade

Thermochemistry of 2,2,5,7,8-pentamethylchroman-6-ol (PMC) and 6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid (trolox)
JOURNAL OF CHEMICAL THERMODYNAMICS, 73, 140-147 6 2014
Carlos E. S. Bernardes , R. A. G. Simões , H. P. Diogo , M. E. M. Piedade

Thermal Stability of Simvastatin under Different Atmospheres
JOURNAL OF PHARMACEUTICAL SCIENCES, 103, 241-248 1 2014
R. A. G. Simões , H. P. Diogo , Ana Dias , M. Conceição Oliveira , Carlos Cordeiro , Carlos E. S. Bernardes , M. E. M. Piedade

Polymorphism in 4 -hydroxyacetophenone: A vibrational analysis
JOURNAL OF MOLECULAR STRUCTURE, 1078, 181-187 12 2014
Carlos E. S. Bernardes , Laura M. Ilharco , M. E. M. Piedade