The Solubility of Gases in Ionic Liquids: A Chemoinformatic Predictive and Interpretable Approach
CHEMPHYSCHEM, 22, 2190-2200 2021
Goncalo V. S. M. Carrera , Joao Ines , Carlos E. S. Bernardes , Kyrylo Klimenko , Karina Shimizu , Jose N. Canongia Lopes

Water Solubility Trends in Ionic Liquids: The Quantitative Structure-Property Relationship Model versus Molecular Dynamics
JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11491-11497 2021
Carlos E. S. Bernardes , Kyrylo Klimenko , Jose N. Canongia Lopes

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

Metabolic Pathway Deficiencies are Compensated by Higher Energy Dissipation to Maintain Microbiological Growth rate in Saccharomyces cerevisiae
FREE RADICAL BIOLOGY AND MEDICINE, 159, S64 2020
Rafael Bento , Catia Marques , Carlos E. S. Bernardes , Goncalo Justino , Manuel Piedade , Fernando Antunes

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

Tuning the miscibility of water in imide-based ionic liquids
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 25236-25242 11 2020
Andreia S. L. Gouveia , Carlos E. S. Bernardes , Alexander S. Shaplov , I Lozinskaya , José Nuno Canongia Lopes , Isabel Marrucho

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