Molecular Energetics Group

 

A New Thermodynamically Favored Flubendazole/Maleic Acid Binary Crystal Form

G. L. B. de Araujo, F. F. Furlan, C. E. S. Bernardes, J. A. P. Sato, O. M. Gil, D. L. A. Faria, R. Loebenberg, S. R. Byrn, D. D. M. Ghisleni, N. Bou-Chacra, T. J. A. Pinto, S. G. Antonio, H. G. Ferraz, D. Zemlyanov, D. S. Gonçalves, M. E. Minas da Piedade

Cryst. Growth Des. 2018, 18, 2377-2386 (DOI: 10.1021/acs.cgd.7b01807) Request a Copy

 

Polymorphism in Simvastatin: Twinning, Disorder and Enantiotropic Phase Transitions

R. G. Simões, C. E. S. Bernardes, A. Joseph, M. F. M. Piedade, W. Kraus, F. Emmerling, H. P. Diogo, M. E. Minas da Piedade

Mol. Pharmaceuticals 2018, 15, 5349-5360 (DOI: 10.1021/acs.molpharmaceut.8b00818) Request a Copy

 

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

C. E. S. Bernardes, C. Garcia, F. Pereira, J. Mota, P. Pereira, M. J. Cebola, C. P. Reis, I. Correia, M. F. M. Piedade, M. E. Minas da Piedade, P. Rijo

Mol. Pharmaceuticals 2018, 15, 1412-1419 (DOI: 10.1021/acs.molpharmaceut.7b00892) Request a Copy

 

Thermal Behavior and Slow Relaxation Dynamics in Amorphous Efavirenz. A study by DSC, XRPD, TSDC and DRS

J. J. Moura Ramos, M. F. Piedade, H. P. Diogo, M. T. Viciosa

J. Pharm. Sci. 2019, 108, 1254-1263 (DOI: 10.1016/j.xphs.2018.10.050) Request a Copy

 

Tautomer Selection Through Solvate Formation: The Case of 5-Hydroxynicotinic Acid

A. Joseph, J. S. Rodrigues Alves, C. E. S. Bernardes, M. F. M. Piedade, M. E. Minas da Piedade

CrystEngComm 2019, 21, 2220-2233 (DOI: 10.1039/C8CE02108B) Request a Copy

 

The Curious Case of Acetaldehyde Phenylhydrazone: Different Melting Points, Same Structure. The Solution of a Solid-state Puzzle over 120 Years Old

C. Bernardes, M. Carravett, S. J. Coles, E. R.H. van Eckc, H. Meekes, M. E. Minas da Piedade, M. B. Pitak, M. Podmore, T. A.H. de Ruiterc, L.C. Sogutogluc, R. R.S. Steendam, T. Threlfal

Cryst. Growth Des. 2019, 19, 907-917 (DOI: 10.1021/acs.cgd.8b01459) Request a Copy

 

A Force Field for MD Simulations on Rhenium Organometallic Compounds Developed from Enthalpy of Sublimation and X-ray Diffraction Measurements

C. E. S. Bernardes, M. T. Donato, M. F. M. Piedade, H. P. Diogo, J. N. Canongia Lopes, M. E. Minas da Piedade

J. Chem. Thermodyn. 2019, 133, 60-69 (DOI: 10.1016/j.jct.2019.01.016) Request a Copy

 

Energetics of Glycine Cocrystal or Salt Formation with Two Regioisomers: Fumaric Acid and Maleic Acid

A. O. L. Évora, C. E. S. Bernardes, M. F. M. Piedade, A. C. L. Conceição, M. E. Minas da Piedade

Cryst. Growth Des. 2019, 19, 5054-5064 (DOI: 10.1021/acs.cgd.9b00379) Request a Copy

 

Conformational and Nonconformational Polymorphism in 4'-Hydroxyvalerophenone: A Structure-Energetics-Dynamics Perspective

R. G. Simões, C. S. D. Lopes, M. F. M. Piedade, C. E. S. Bernardes, H. P. Diogo, M. E. Minas da Piedade

Cryst. Growth Des. 2020, 20, 2321-2336 (DOI: 10.1021/acs.cgd.9b01481) Request a Copy

 

Some Practical Aspects of Heat Capacity Determination by Differential Scanning Calorimetry

C. E. S. Bernardes, A. Joseph, M. E. Minas da Piedade

Thermochim. Acta 2020, 687, 178574 (DOI: 10.1021/10.1016/j.tca.2020.178574) Request a Copy

 

Linking Aggregation in Solution, Solvation, and Solubility of Simvastatin: An Experimental and MD Simulation Study

R. G. Simões, P. L. T. Melo, C. E. S. Bernardes, M. T. Heilmann, F. Emmerling, M. E. Minas da Piedade

Cryst. Growth Des. 2021, 21, 544–551 (DOI: 10.1021/acs.cgd.0c01325) Request a Copy

 

Exploratory Study on Lercanidipine Hydrochloride Polymorphism: pH Dependent Solubility Behavior and Simulation of its Impact on Pharmacokinetics

I. A. Repin, R. Loebenberg, J. DiBella, A. C. L. Conceição, M. E. Minas da Piedade, H. G. Ferraz, M. G. Issa, N. A. Bou-Chacra, C. F. M. Ermida, G. L. B. de Araujo

AAPS PharmSciTech 2021, 22, 54 (DOI: 10.1208/s12249-021-01923-0) Request a Copy

 

Standard Molar Enthalpy of the Orthorhombic to Monoclinic Polymorphic Phase Transition in 4-Hydroxyacetophenone from Enthalpy of Solution Measurements

I. O. Feliciano, C. E. S. Bernardes, M. E. Minas da Piedade

J. Chem. Thermodyn. 2021, 158, 106445 (DOI: 10.1016/j.jct.2021.106445) Request a Copy

 

Real-Time In situ XRD Study of Simvastatin Crystallization in Levitated Droplets

M. T. Heilmann, R. G. Simões, C. E. S. Bernardes, Y. Ramisch, R. Bienert, M. Röllig, F. Emmerling, M. E. Minas da Piedade

Cryst. Growth Des. 2021, 21, 4665-4673 (DOI: 10.1021/acs.cgd.1c00509) Request a Copy

 

First and Second Dissociation Enthalpies in Bi-component Crystals Consisting of Maleic Acid and L-Phenylalanine

I. O. Feliciano, D. P. Silva, M. F. M. Piedade, C. E. S. Bernardes, M. E. Minas da Piedade

Molecules 2021, 26, 1 (DOI: 10.3390/molecules26185714) Request a Copy

 

Isotropic Liquid State of Triacylglycerols

D. Golodnizky, Y. Shmidov, R. Bitton, C. E.S. Bernardes, M. Davidovich-Pinhas

J. Mol. Liq. 2022, 353, 118703 (DOI: 10.1016/j.molliq.2022.118703) Request a Copy

 

DLPGEN: Preparing Molecular Dynamics Simulations with Support for Polarizable Force Fields

C. E.S. Bernardes

J. Chem. Inf. Model. 2022, 62, 1471-1478 (DOI: 10.1021/acs.jcim.1c01431) Request a Copy

 

Cristais e Seus Esqueletos

C. S. D. Lopes, C. E.S. Bernardes

Química 2022, ASAP, https://b-quimica.spq.pt/files/files/BSPQ/64.pdf