Molecular Energetics Group

Computational chemistry

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

Molecular Pharmaceuticals 2018, 15, 5349-5360.

DOI:10.1021/acs.molpharmaceut.8b00818

Comparative Structural Analyses in Four Ionic Liquid Systems: the Two Low-q Peaks of IL Structure Factor Functions

C.E.S. Bernardes, K. Shimizu, J.N. Canongia Lopes

Molecular Simulation 2018, 44, 478-484.

DOI:10.1080/08927022.2017.1396329

Thermochemistry of 4-HOC₆H₄COR (R = H, CH₃, C₂H₅, n-C₃H₇, n-C₄H₉, n-C₅H₁₁, and n-C₆H₁₃) Compounds

C.S.D. Lopes, F. Agapito, C.E.S. Bernardes, M.E. Minas da Piedade

Journal of Chemical Thermodynamics 2017, 104, 281-287.

DOI:10.1016/j.jct.2016.09.026

AGGREGATES: Finding Structures in Simulation Results of Solutions

C.E.S. Bernardes

Journal of Computational Chemistry 2017, 38, 753-765.

DOI:10.1002/jcc.24735

Modeling Halogen Bonds in Ionic Liquids: A Force Field for Imidazolium and Halo-Imidazolium Derivatives

C.E.S. Bernardes, J.N. Canongia Lopes

Journal of Chemical Theory and Computation 2017, 13, 6167-6176.

DOI:10.1021/acs.jctc.7b00645

ForConX: A Forcefield Conversion Tool Based on XML

V. Lesch, D. Diddens, C.E.S. Bernardes, B. Golub, A. Dequidt, V. Zeindlhofer, M. Sega, C. Schröder

Journal of Computational Chemistry 2017, 38, 629-638.

DOI:10.1002/jcc.24708

Additive Polarizabilities in Ionic Liquids

C.E.S. Bernardes, K. Shimizu, J.N. Canongia Lopes, P. Marquetand, E. Heid, O. Steinhauser, C. Schröder

Physical Chemistry Chemical Physics 2016, 18, 1665-1670.

DOI:10.1039/C5CP06595J

Benchmark Thermodynamic Properties of Methylanisoles: Experimental and Theoretical Study.

V. N. Emel'yanenko, K. V. Zaitseva, F. Agapito, J. A. Martinho Simões, S. P. Verevkin

Journal of Chemical Thermodynamics 2015, 88, 155-162.

DOI:10.1016/j.jct.2015.02.001

Evaluation of the OPLS-AA Force Field for the Study of Structural and Energetic Aspects of Molecular Organic Crystals.

C. E. S. Bernardes, A. Joseph

Journal of Physical Chemistry A 2015, 119, 3023-3034.

DOI:10.1021/jp512349r

Size Matters: An Experimental and Computational Study of the Influence of Particle Size on the Lattice Energy of NaCl.

S. Range, C. E. S. Bernardes, R. G. Simões, M. Epple, M. E. Minas da Piedade

Journal of Physical Chemistry C 2015, 119, 4387-4396.

DOI:10.1021/jp5124772

Thermochemistry of 1-alkylimidazoles.

J. Vitorino, F. Agapito. C. E. S. Bernardes, M. E. Minas da Piedade

Journal of Chemical Thermodynamics 2015, 80, 59-64.

DOI:10.1016/j.jct.2014.08.020

The Enthalpy of Formation of Anisole: Implications for the Controversy on the O–H Bond Dissociation Enthalpy in Phenol.

R. G. Simões, F. Agapito, H. P. Diogo, M. E. Minas da Piedade

Journal of Physical Chemistry A 2014, 118, 11026-11032.

DOI:10.1021/jp507267f

Thermodynamically Sick Molecules: Searching for Defective Eexperimental Enthalpies of Formation Values Using Empirical and Quantum Chemistry Methods.

Rui C. Santos, T. S. Almeida, F. Agapito, R. M. Borges dos Santos, J. A. Martinho Simóes

Structural Chemistry 2013.

DOI:10.1007/s11224-013-0294-1

Energetics of Non-Bonded ortho Interactions in Alkylbenzenes.

F. Agapito, Rui C. Santos, J. A. Martinho Simóes

Journal of Physical Chemistry A 2013, 117, 2873-2878.

DOI:10.1021/jp400475q

An All-atom Force Field for Molecular Dynamics Simulations on Organotrasition Metal Solids and Liquids. Application to M(CO)n (M = Cr, Fe, Ni, Mo, Ru, or W) Compounds.

C. E. S. Bernardes, J. N. Canongia Lopes, M. E. Minas da Piedade

Journal of Physical Chemistry A 2013, 117, 11107-11113.

DOI:10.1021/jp407739h

Polymorphism in 4'-Hydroxyacetophenone: A Molecular Dynamics Simulation Study

C. E. S. Bernardes, M. E. Minas da Piedade, J. N. Canongia Lopes

Journal of Physical Chemistry B 2012, 116, 5179-5184.

DOI:10.1021/jp300341f

Substituent Effects on Water-Assisted Proton Transfer in [p-XC₆H₄OH-(H₂O)_1-3]⁺ Clusters

H. F. M. C. Martiniano, B. J. Costa Cabral, J. A. Martinho Simões

Chemical Physics Letters 2007, 442, 451-459.

DOI:10.1016/j.cplett.2007.05.083

A Cost-Effective Basis Set Extrapolation Scheme: Application to the Energetics of Homolytic Bond Dissociation

F. Agapito, B. J. Costa Cabral, J. A. Martinho Simões

Journal of Molecular Structure: THEOCHEM 2007, 811, 361-372.

DOI:10.1016/j.theochem.2006.12.050

S-H Bond Dissociation Enthalpies in Thiophenols: A Time-Resolved Photoacoustic Calorimetry and Quantum Chemistry Study

R. M. Borges dos Santos, V. S. F. Muralha, C. F. Correia, R. C. Guedes, B. J. Costa Cabral, J. A. Martinho Simões

Journal of Physical Chemistry A 2002, 106, 9883-9889.

DOI:10.1021/jp025677i

The Enthalpy of Formation of the Pentane-2,4-dionate radical: A Complete Basis Set Approach

P. Cabral do Couto, B. J. Costa Cabral, J. A. Martinho Simões

Chemical Physics Letters 2006, 419, 486-491.

DOI:10.1016/j.cplett.2005.11.124

Oxygen-Oxygen Bond Dissociation Enthalpies of Di-tert-butyl Peroxide and Di-trifluoromethyl Peroxide

F. Agapito, B. J. Costa Cabral, J. A. Martinho Simões

Journal of Molecular Structure: THEOCHEM 2005, 729, 233-237.

DOI:10.1016/j.theochem.2005.06.004

Carbon-Hydrogen Bond Dissociation Enthalpies in Ethers. A Theoretical Study.

F. Agapito, B. J. Costa Cabral, J. A. Martinho Simões

Journal of Molecular Structure: THEOCHEM 2005, 719, 109-114.

DOI:10.1016/j.theochem.2005.01.028

The Energetics of Intramolecular Hydrogen Bonding in Di-substituted Benzenes by the ortho-para Method

S. G. Estácio, P. Cabral do Couto, B. J. Costa Cabral, M. E. Minas da Piedade, José A. Martinho Simões

Journal of Physical Chemistry A 2004, 108, 10834-10843.

DOI:10.1021/jp0473422

Homolytic Dissociation in Hydrogen Bonding Liquids: Energetics of the Phenol O-H Bond in Methanol and the Water O-H Bond in Water

S. G. Estácio, P. Cabral do Couto, R. C. Guedes, B. J. Costa Cabral, J. A. Martinho Simões

Theoretical Chemical Accounts 2004, 112, 282-289.

DOI:10.1007/s00214-004-0580-5

The Hydration of the OH Radical: Microsolvation Modeling and Statistical Mechanics Simulation

P. Cabral do Couto, R. C. Guedes, B. J. Costa Cabral, J. A. Martinho Simões

Journal of Chemical Physics 2003, 119, 7344-7355.

DOI:10.1063/1.1605939

Phenol O-H Bond Dissociation Energy in Water Clusters

P. Cabral do Couto, R. C. Guedes, B. J. Costa Cabral, J. A. Martinho Simões

International Journal of Quantum Chemistry 2002, 86, 297-304.

DOI:10.1002/qua.1110

Thermochemical Properties and Structure of Phenol-(H2O)1-6 and Phenoxy-(H2O)1-4 by Density Functional Theory

R. C. Guedes, B. J. Costa Cabral, J. A. Martinho Simões, H. P. Diogo

Journal of Physical Chemistry A 2000, 104, 6062-6068.

DOI:10.1021/jp0000580

Density-Functional and Density-Functional Reaction Field Calculations of the Molecular Properties of Phenol

B. J. Costa Cabral, R. G. Bakker Fonseca, J. A. Martinho Simões

Chemical Physics Letters 1996, 258, 436-444.

DOI:10.1016/0009-2614(96)00651-3