Publications

Journal Article

Some practical aspects of heat capacity determination by differential scanning calorimetry
THERMOCHIMICA ACTA, 687, 5 2020
Carlos E. S. Bernardes , Abhinav Joseph , Manuel E. Minas da Piedade

Towards the development of nanosprings from confined carbyne chains
PHYSICA E-LOW-DIMENSIONAL SYSTEMS \& NANOSTRUCTURES, 117, 3 2020
Bruno Faria , Nuno Silvestre , Carlos E. S. Bernardes , José Nuno Canongia Lopes

C13-a new empirical force field to characterize the mechanical behavior of carbyne chains
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 758-771 1 2020
Bruno Faria , Carlos E. S. Bernardes , Nuno Silvestre , José Nuno Canongia Lopes

Conformational and Nonconformational Polymorphism in 4 -Hydroxyvalerophenone: A Structure-Energetics-Dynamics Perspective
CRYSTAL GROWTH \& DESIGN, 20, 2321-2336 4 2020
Ricardo G. Simoes , Catia S. D. Lopes , M. Fatima M. Piedade , Carlos E. S. Bernardes , H. P. Diogo , Manuel E. Minas da Piedade

Neat ionic liquids versus ionic liquid mixtures: a combination of experimental data and molecular simulation
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 23305-23309 11 2019
Andreia S. L. Gouveia , Carlos E. S. Bernardes , Elena I. Lozinskaya , Alexander S. Shaplov , José Nuno Canongia Lopes , Isabel Marrucho

Energetics of Glycine Cocrystal or Salt Formation with Two Regioisomers: Fumaric Acid and Maleic Acid
CRYSTAL GROWTH \& DESIGN, 19, 5054-5064 9 2019
Antonio O. L. Evora , Carlos E. S. Bernardes , M. Fatima M. Piedade , António C. L. Conceição , Manuel E. Minas da Piedade

A force field for MD simulations on rhenium organometallic compounds developed from enthalpy of sublimation and X-ray diffraction measurements
JOURNAL OF CHEMICAL THERMODYNAMICS, 133, 60-69 6 2019
Carlos E. S. Bernardes , Mariana T. Donato , M.Fatima M.Piedade , H. P. Diogo , José Nuno Canongia Lopes , M. E. M. Piedade

Tautomer selection through solvate formation: the case of 5-hydroxynicotinic acid
CRYSTENGCOMM, 21, 2220-2233 4 2019
Abhinav Joseph , Joana S. Rodrigues Alves , Carlos E. S. Bernardes , M.Fatima M.Piedade , Manuel E. Minas da Piedade

Designing the ammonium cation to achieve a higher hydrophilicity of bistriflimide-based ionic liquids
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 19307-19313 8 2018
A. Mao de Ferro , Patricia M. Reis , Mario R. C. Soromenho , Carlos E. S. Bernardes , K. Shimizu , Adilson Alves de Freitas , Jose M. S. S. Esperanca , J. N. Canongia Lopes , Luis P. N. Rebelo

Solvation of alcohols in ionic liquids - understanding the effect of the anion and cation
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 2536-2548 1 2018
Ines C. M. Vaz , M Bastos , Carlos E. S. Bernardes , José Nuno Canongia Lopes , Luis M. N. B. F. Santos

A New Thermodynamically Favored Flubendazole/Maleic Acid Binary Crystal Form: Structure, Energetics, and in Silico PBPK Model-Based Investigation
CRYSTAL GROWTH \& DESIGN, 18, 2377-2386 4 2018
Gabriel L. B. de Araujo , Fabio Furlan Ferreira , Carlos E. S. Bernardes , Juliana A. P. Sato , Otavio M. Gil , Dalva L. A. de Faria , Raimar Loebenberg , Stephen R. Byrn , Daniela D. M. Ghisleni , Nadia A. Bou-Chacra , Terezinha J. A. Pinto , Selma G. Antonio , Humberto G. Ferraz , Dmitry Zemlyanov , Debora S. Goncalves , M. E. M. Piedade

Extraction Optimization and Structural and Thermal Characterization of the Antimicrobial Abietane 7 alpha-Acetoxy-6 beta-hydroxyroyleanone
MOLECULAR PHARMACEUTICS, 15, 1412-1419 4 2018
Carlos E. S. Bernardes , Catarina Garcia , Filipe Pereira , Joana Mota , P. Pereira , Maria J. Cebola , Catarina Pinto Reis , Isabel Correia , M.Fatima M.Piedade , M. E. M. Piedade , Patricia Rijo

Comparative structural analyses in four ionic liquid systems: the two low-q peaks of IL structure factor functions
MOLECULAR SIMULATION, 44, 478-484 2018
Carlos E. S. Bernardes , Karina Shimizu , José Nuno Canongia Lopes

Kinetics of the base catalysed hydrolysis of methyl paraben revisited: Implications for determination of the effective volume of flow-microcalorimeters used to study cell cultures
THERMOCHIMICA ACTA, 659, 82-88 1 2018
Rafael N. Bento , Miguel A. Rendas , Carlos E. S. Bernardes , M. Soledade C. S. Santos , F. J. N. Antunes , M. E. M. Piedade

Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase Transitions
MOLECULAR PHARMACEUTICS, 15, 5349-5360 11 2018
Ricardo G. Simoes , Carlos E. S. Bernardes , Abhinav Joseph , M.Fatima M.Piedade , Werner Kraus , Franziska Emmerling , H. P. Diogo , M. E. M. Piedade

ForConX: A Forcefield Conversion Tool Based on XML
JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 629-638 4 2017
Volker Lesch , Diddo Diddens , Carlos E. S. Bernardes , Benjamin Golub , Alain Dequidt , Veronika Zeindlhofer , Marcello Sega , Christian Schroeder

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

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